{ "schemaVersion": 1, "generatedAt": "2026-09-21T09:51:26.551Z", "representation": { "chemicalForm": "neutral non-zwitterionic, explicit-hydrogen 3D conformer as supplied by PubChem", "style": "ball-and-stick", "colorScheme": "Jmol/CPK-style element colors", "renderer": { "name": "3Dmol.js", "version": "2.5.5", "license": "BSD-3-Clause" }, "canvas": { "width": 1000, "height": 1000, "format": "PNG" } }, "source": { "provider": "PubChem", "publisher": "National Center for Biotechnology Information", "api": "PUG REST", "recordType": "3d", "accessedAt": "2026-09-21T09:51:26.551Z" }, "aminoAcids": [ { "slug": "alanine", "name": "Alanine", "threeLetterCode": "Ala", "oneLetterCode": "A", "pubchemQuery": "L-alanine", "cid": 5950, "formula": "C3H7NO2", "stereochemistry": "L", "pubchem": { "cid": 5950, "sdfCompoundCid": 5950, "title": "L-Alanine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5950", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-alanine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-alanine/SDF?record_type=3d", "inchi": "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1", "inchiKey": "QNAYBMKLOCPYGJ-REOHCLBHSA-N", "isomericSmiles": "C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "alanine.png", "imageSha256": "e055bd613d340fd1d39d40b2b7cf78abf1d7c7bf9e771537443157fc8d7acb48", "structure": "structures/alanine.sdf", "sdfSha256": "27c27966dca14a6a4982bab6b452057a08b7102707734a880b27c02c337a88fe" }, "rendering": { "pixelBounds": { "left": 210, "top": 245, "right": 906, "bottom": 767, "width": 697, "height": 523, "margins": { "left": 210, "top": 245, "right": 93, "bottom": 232 } } }, "structure": { "atomCount": 13, "bondCount": 12, "elementCounts": { "O": 2, "N": 1, "C": 3, "H": 7 }, "atoms": [ { "index": 1, "element": "O", "x": 1.4573, "y": -1.0438, "z": 0.2682 }, { "index": 2, "element": "O", "x": 1.2492, "y": 1.1165, "z": -0.4047 }, { "index": 3, "element": "N", "x": -1.4105, "y": 1.1507, "z": 0.1821 }, { "index": 4, "element": "C", "x": -0.7085, "y": -0.1136, "z": 0.3937 }, { "index": 5, "element": "C", "x": -1.3345, "y": -1.2, "z": -0.4702 }, { "index": 6, "element": "C", "x": 0.747, "y": 0.0903, "z": 0.0308 }, { "index": 7, "element": "H", "x": -0.7666, "y": -0.3737, "z": 1.4558 }, { "index": 8, "element": "H", "x": -0.858, "y": -2.1695, "z": -0.2878 }, { "index": 9, "element": "H", "x": -2.4023, "y": -1.3127, "z": -0.2521 }, { "index": 10, "element": "H", "x": -1.2248, "y": -0.9797, "z": -1.5384 }, { "index": 11, "element": "H", "x": -2.3916, "y": 1.042, "z": 0.4376 }, { "index": 12, "element": "H", "x": -1.4071, "y": 1.3875, "z": -0.8099 }, { "index": 13, "element": "H", "x": 2.4062, "y": -0.9341, "z": 0.0447 } ], "bonds": [ { "from": 1, "to": 6, "order": 1, "stereo": 0 }, { "from": 1, "to": 13, "order": 1, "stereo": 0 }, { "from": 2, "to": 6, "order": 2, "stereo": 0 }, { "from": 3, "to": 4, "order": 1, "stereo": 0 }, { "from": 3, "to": 11, "order": 1, "stereo": 0 }, { "from": 3, "to": 12, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 8, "order": 1, "stereo": 0 }, { "from": 5, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 } ] } }, { "slug": "arginine", "name": "Arginine", "threeLetterCode": "Arg", "oneLetterCode": "R", "pubchemQuery": "L-arginine", "cid": 6322, "formula": "C6H14N4O2", "stereochemistry": "L", "pubchem": { "cid": 6322, "sdfCompoundCid": 6322, "title": "L-Arginine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6322", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-arginine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-arginine/SDF?record_type=3d", "inchi": "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1", "inchiKey": "ODKSFYDXXFIFQN-BYPYZUCNSA-N", "isomericSmiles": "C(C[C@@H](C(=O)O)N)CN=C(N)N", "naturalStereoEvidence": null }, "files": { "image": "arginine.png", "imageSha256": "3e59e4a1e91a9afdd31829e12151cf99801f5a0a22f7b1091101961f43bbc640", "structure": "structures/arginine.sdf", "sdfSha256": "88514c16ca8c3d373a18f421276b04f104a338a2f5af65db0ebcca757b16c9fe" }, "rendering": { "pixelBounds": { "left": 164, "top": 300, "right": 902, "bottom": 741, "width": 739, "height": 442, "margins": { "left": 164, "top": 300, "right": 97, "bottom": 258 } } }, "structure": { "atomCount": 26, "bondCount": 25, "elementCounts": { "O": 2, "N": 4, "C": 6, "H": 14 }, "atoms": [ { "index": 1, "element": "O", "x": -2.3027, "y": -1.9535, "z": -0.204 }, { "index": 2, "element": "O", "x": -3.4436, "y": -0.5315, "z": 1.1465 }, { "index": 3, "element": "N", "x": -2.8917, "y": 1.6021, "z": -0.3339 }, { "index": 4, "element": "N", "x": 1.9642, "y": -0.2357, "z": 0.0497 }, { "index": 5, "element": "N", "x": 3.9181, "y": -1.4167, "z": -0.3497 }, { "index": 6, "element": "N", "x": 4.1368, "y": 0.7627, "z": 0.2805 }, { "index": 7, "element": "C", "x": -0.7698, "y": 0.4929, "z": -0.8697 }, { "index": 8, "element": "C", "x": -0.1713, "y": 0.8748, "z": 0.4921 }, { "index": 9, "element": "C", "x": -2.2988, "y": 0.356, "z": -0.8131 }, { "index": 10, "element": "C", "x": 1.3447, "y": 1.0326, "z": 0.4373 }, { "index": 11, "element": "C", "x": -2.7459, "y": -0.7207, "z": 0.1586 }, { "index": 12, "element": "C", "x": 3.2599, "y": -0.263, "z": 0.0056 }, { "index": 13, "element": "H", "x": -0.3371, "y": -0.4537, "z": -1.2146 }, { "index": 14, "element": "H", "x": -0.4987, "y": 1.254, "z": -1.6125 }, { "index": 15, "element": "H", "x": -0.5946, "y": 1.8211, "z": 0.8474 }, { "index": 16, "element": "H", "x": -0.4186, "y": 0.1088, "z": 1.2369 }, { "index": 17, "element": "H", "x": -2.7019, "y": 0.1202, "z": -1.8038 }, { "index": 18, "element": "H", "x": 1.6008, "y": 1.8203, "z": -0.2817 }, { "index": 19, "element": "H", "x": 1.6949, "y": 1.3401, "z": 1.4301 }, { "index": 20, "element": "H", "x": -3.908, "y": 1.5421, "z": -0.3876 }, { "index": 21, "element": "H", "x": -2.6212, "y": 2.3685, "z": -0.9492 }, { "index": 22, "element": "H", "x": -2.6025, "y": -2.6477, "z": 0.4208 }, { "index": 23, "element": "H", "x": 3.4065, "y": -2.2611, "z": -0.5818 }, { "index": 24, "element": "H", "x": 4.9305, "y": -1.4589, "z": -0.39 }, { "index": 25, "element": "H", "x": 5.1395, "y": 0.6251, "z": 0.2127 }, { "index": 26, "element": "H", "x": 3.8208, "y": 1.6857, "z": 0.5561 } ], "bonds": [ { "from": 1, "to": 11, "order": 1, "stereo": 0 }, { "from": 1, "to": 22, "order": 1, "stereo": 0 }, { "from": 2, "to": 11, "order": 2, "stereo": 0 }, { "from": 3, "to": 9, "order": 1, "stereo": 0 }, { "from": 3, "to": 20, "order": 1, "stereo": 0 }, { "from": 3, "to": 21, "order": 1, "stereo": 0 }, { "from": 4, "to": 10, "order": 1, "stereo": 0 }, { "from": 4, "to": 12, "order": 2, "stereo": 0 }, { "from": 5, "to": 12, "order": 1, "stereo": 0 }, { "from": 5, "to": 23, "order": 1, "stereo": 0 }, { "from": 5, "to": 24, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 25, "order": 1, "stereo": 0 }, { "from": 6, "to": 26, "order": 1, "stereo": 0 }, { "from": 7, "to": 8, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 8, "to": 10, "order": 1, "stereo": 0 }, { "from": 8, "to": 15, "order": 1, "stereo": 0 }, { "from": 8, "to": 16, "order": 1, "stereo": 0 }, { "from": 9, "to": 11, "order": 1, "stereo": 0 }, { "from": 9, "to": 17, "order": 1, "stereo": 0 }, { "from": 10, "to": 18, "order": 1, "stereo": 0 }, { "from": 10, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "asparagine", "name": "Asparagine", "threeLetterCode": "Asn", "oneLetterCode": "N", "pubchemQuery": "L-asparagine", "cid": 6267, "formula": "C4H8N2O3", "stereochemistry": "L", "pubchem": { "cid": 6267, "sdfCompoundCid": 6267, "title": "(-)-Asparagine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6267", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-asparagine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-asparagine/SDF?record_type=3d", "inchi": "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1", "inchiKey": "DCXYFEDJOCDNAF-REOHCLBHSA-N", "isomericSmiles": "C([C@@H](C(=O)O)N)C(=O)N", "naturalStereoEvidence": null }, "files": { "image": "asparagine.png", "imageSha256": "3a8e6eb13dbbba8bbf25f2d133693f538f7b9081ffcdca858358f793ee743885", "structure": "structures/asparagine.sdf", "sdfSha256": "2f3c2303099ed4d5ae6f750f148d2c1caa6ac77224f14208864762d248bdde1c" }, "rendering": { "pixelBounds": { "left": 107, "top": 253, "right": 827, "bottom": 862, "width": 721, "height": 610, "margins": { "left": 107, "top": 253, "right": 172, "bottom": 137 } } }, "structure": { "atomCount": 17, "bondCount": 16, "elementCounts": { "O": 3, "N": 2, "C": 4, "H": 8 }, "atoms": [ { "index": 1, "element": "O", "x": 0.6999, "y": -1.5909, "z": 0.8956 }, { "index": 2, "element": "O", "x": 2.0189, "y": -0.9167, "z": -0.8203 }, { "index": 3, "element": "O", "x": -2.1454, "y": -0.6098, "z": -1.0603 }, { "index": 4, "element": "N", "x": 1.7805, "y": 1.6834, "z": 0.0854 }, { "index": 5, "element": "N", "x": -2.1032, "y": 0.1565, "z": 1.1081 }, { "index": 6, "element": "C", "x": 0.699, "y": 0.7436, "z": 0.3906 }, { "index": 7, "element": "C", "x": -0.5174, "y": 1.0666, "z": -0.4797 }, { "index": 8, "element": "C", "x": 1.2275, "y": -0.6457, "z": 0.074 }, { "index": 9, "element": "C", "x": -1.6597, "y": 0.113, "z": -0.1934 }, { "index": 10, "element": "H", "x": 0.4822, "y": 0.8127, "z": 1.4611 }, { "index": 11, "element": "H", "x": -0.8691, "y": 2.0889, "z": -0.2945 }, { "index": 12, "element": "H", "x": -0.2732, "y": 0.9867, "z": -1.5466 }, { "index": 13, "element": "H", "x": 2.0356, "y": 1.6193, "z": -0.8994 }, { "index": 14, "element": "H", "x": 2.6135, "y": 1.4403, "z": 0.62 }, { "index": 15, "element": "H", "x": -1.7155, "y": 0.7905, "z": 1.799 }, { "index": 16, "element": "H", "x": -2.866, "y": -0.437, "z": 1.417 }, { "index": 17, "element": "H", "x": 1.0341, "y": -2.4882, "z": 0.6823 } ], "bonds": [ { "from": 1, "to": 8, "order": 1, "stereo": 0 }, { "from": 1, "to": 17, "order": 1, "stereo": 0 }, { "from": 2, "to": 8, "order": 2, "stereo": 0 }, { "from": 3, "to": 9, "order": 2, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 13, "order": 1, "stereo": 0 }, { "from": 4, "to": 14, "order": 1, "stereo": 0 }, { "from": 5, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 15, "order": 1, "stereo": 0 }, { "from": 5, "to": 16, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 10, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 11, "order": 1, "stereo": 0 }, { "from": 7, "to": 12, "order": 1, "stereo": 0 } ] } }, { "slug": "aspartic-acid", "name": "Aspartic acid", "threeLetterCode": "Asp", "oneLetterCode": "D", "pubchemQuery": "L-aspartic acid", "cid": 5960, "formula": "C4H7NO4", "stereochemistry": "L", "pubchem": { "cid": 5960, "sdfCompoundCid": 5960, "title": "L-Aspartic Acid", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5960", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-aspartic%20acid/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-aspartic%20acid/SDF?record_type=3d", "inchi": "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1", "inchiKey": "CKLJMWTZIZZHCS-REOHCLBHSA-N", "isomericSmiles": "C([C@@H](C(=O)O)N)C(=O)O", "naturalStereoEvidence": null }, "files": { "image": "aspartic-acid.png", "imageSha256": "fe0c5b442a4b7b950d44626b3258117dd3c0dc8d4774cfde85128a745d27432b", "structure": "structures/aspartic-acid.sdf", "sdfSha256": "5da02738b4c43abd15f5c6756558868969730a1a550beb1cf634776488e528c2" }, "rendering": { "pixelBounds": { "left": 121, "top": 190, "right": 839, "bottom": 878, "width": 719, "height": 689, "margins": { "left": 121, "top": 190, "right": 160, "bottom": 121 } } }, "structure": { "atomCount": 16, "bondCount": 15, "elementCounts": { "O": 4, "N": 1, "C": 4, "H": 7 }, "atoms": [ { "index": 1, "element": "O", "x": 0.8765, "y": -1.7477, "z": 0.4612 }, { "index": 2, "element": "O", "x": -2.5468, "y": 0.2085, "z": -1.011 }, { "index": 3, "element": "O", "x": 2.0079, "y": -0.5891, "z": -1.1272 }, { "index": 4, "element": "O", "x": -1.8021, "y": -0.7792, "z": 0.8987 }, { "index": 5, "element": "N", "x": 1.7445, "y": 1.6788, "z": 0.4055 }, { "index": 6, "element": "C", "x": 0.7272, "y": 0.6375, "z": 0.5499 }, { "index": 7, "element": "C", "x": -0.5957, "y": 1.1159, "z": -0.0613 }, { "index": 8, "element": "C", "x": 1.2748, "y": -0.598, "z": -0.147 }, { "index": 9, "element": "C", "x": -1.6864, "y": 0.0732, "z": 0.0312 }, { "index": 10, "element": "H", "x": 0.6051, "y": 0.4158, "z": 1.6166 }, { "index": 11, "element": "H", "x": -0.4391, "y": 1.353, "z": -1.1219 }, { "index": 12, "element": "H", "x": -0.9553, "y": 2.0203, "z": 0.4426 }, { "index": 13, "element": "H", "x": 2.5932, "y": 1.3992, "z": 0.8965 }, { "index": 14, "element": "H", "x": 1.4247, "y": 2.5341, "z": 0.8586 }, { "index": 15, "element": "H", "x": 1.2403, "y": -2.5417, "z": 0.0146 }, { "index": 16, "element": "H", "x": -3.2665, "y": -0.4573, "z": -0.9797 } ], "bonds": [ { "from": 1, "to": 8, "order": 1, "stereo": 0 }, { "from": 1, "to": 15, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 1, "stereo": 0 }, { "from": 2, "to": 16, "order": 1, "stereo": 0 }, { "from": 3, "to": 8, "order": 2, "stereo": 0 }, { "from": 4, "to": 9, "order": 2, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 13, "order": 1, "stereo": 0 }, { "from": 5, "to": 14, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 10, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 11, "order": 1, "stereo": 0 }, { "from": 7, "to": 12, "order": 1, "stereo": 0 } ] } }, { "slug": "cysteine", "name": "Cysteine", "threeLetterCode": "Cys", "oneLetterCode": "C", "pubchemQuery": "L-cysteine", "cid": 5862, "formula": "C3H7NO2S", "stereochemistry": "L", "pubchem": { "cid": 5862, "sdfCompoundCid": 5862, "title": "L-(+)-Cysteine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5862", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-cysteine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-cysteine/SDF?record_type=3d", "inchi": "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1", "inchiKey": "XUJNEKJLAYXESH-REOHCLBHSA-N", "isomericSmiles": "C([C@@H](C(=O)O)N)S", "naturalStereoEvidence": null }, "files": { "image": "cysteine.png", "imageSha256": "515d53f3a173092a4af056bd43a6c7cfd647697d1ffc2408dda4b125a8af52cc", "structure": "structures/cysteine.sdf", "sdfSha256": "abf1b7616ccd5a75d7acf224c86b5dfd3128d4e1ea7c6f1d5f937d3f643d9c8a" }, "rendering": { "pixelBounds": { "left": 179, "top": 193, "right": 828, "bottom": 851, "width": 650, "height": 659, "margins": { "left": 179, "top": 193, "right": 171, "bottom": 148 } } }, "structure": { "atomCount": 14, "bondCount": 13, "elementCounts": { "S": 1, "O": 2, "N": 1, "C": 3, "H": 7 }, "atoms": [ { "index": 1, "element": "S", "x": 2.2268, "y": 1.1231, "z": 0.0436 }, { "index": 2, "element": "O", "x": -1.3649, "y": 1.1718, "z": 0.9125 }, { "index": 3, "element": "O", "x": -1.1766, "y": 0.4956, "z": -1.2446 }, { "index": 4, "element": "N", "x": -0.4351, "y": -1.9834, "z": 0.1592 }, { "index": 5, "element": "C", "x": 0.1262, "y": -0.6592, "z": 0.4341 }, { "index": 6, "element": "C", "x": 1.4925, "y": -0.5194, "z": -0.2399 }, { "index": 7, "element": "C", "x": -0.869, "y": 0.3716, "z": -0.0649 }, { "index": 8, "element": "H", "x": 0.2375, "y": -0.5515, "z": 1.5201 }, { "index": 9, "element": "H", "x": 2.189, "y": -1.2704, "z": 0.1485 }, { "index": 10, "element": "H", "x": 1.4157, "y": -0.6634, "z": -1.3235 }, { "index": 11, "element": "H", "x": -1.2936, "y": -2.1083, "z": 0.6947 }, { "index": 12, "element": "H", "x": 0.2095, "y": -2.7023, "z": 0.486 }, { "index": 13, "element": "H", "x": 1.3385, "y": 1.8238, "z": -0.6762 }, { "index": 14, "element": "H", "x": -1.9919, "y": 1.8374, "z": 0.5574 } ], "bonds": [ { "from": 1, "to": 6, "order": 1, "stereo": 0 }, { "from": 1, "to": 13, "order": 1, "stereo": 0 }, { "from": 2, "to": 7, "order": 1, "stereo": 0 }, { "from": 2, "to": 14, "order": 1, "stereo": 0 }, { "from": 3, "to": 7, "order": 2, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 11, "order": 1, "stereo": 0 }, { "from": 4, "to": 12, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 9, "order": 1, "stereo": 0 }, { "from": 6, "to": 10, "order": 1, "stereo": 0 } ] } }, { "slug": "glutamine", "name": "Glutamine", "threeLetterCode": "Gln", "oneLetterCode": "Q", "pubchemQuery": "L-glutamine", "cid": 5961, "formula": "C5H10N2O3", "stereochemistry": "L", "pubchem": { "cid": 5961, "sdfCompoundCid": 5961, "title": "L-Glutamine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5961", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-glutamine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-glutamine/SDF?record_type=3d", "inchi": "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1", "inchiKey": "ZDXPYRJPNDTMRX-VKHMYHEASA-N", "isomericSmiles": "C(CC(=O)N)[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "glutamine.png", "imageSha256": "cde136184aeb4a3abd5f90e85915f8d168e3d763501fbcebc42b7e1e0a4112ad", "structure": "structures/glutamine.sdf", "sdfSha256": "5cfd9fc3fbc08e4f474c3ba0652f3c2fda9debf6c891ec10578d298baf6a43cf" }, "rendering": { "pixelBounds": { "left": 228, "top": 245, "right": 918, "bottom": 699, "width": 691, "height": 455, "margins": { "left": 228, "top": 245, "right": 81, "bottom": 300 } } }, "structure": { "atomCount": 20, "bondCount": 19, "elementCounts": { "O": 3, "N": 2, "C": 5, "H": 10 }, "atoms": [ { "index": 1, "element": "O", "x": -2.1389, "y": 1.637, "z": 0.5099 }, { "index": 2, "element": "O", "x": -2.6773, "y": 0.2475, "z": -1.1973 }, { "index": 3, "element": "O", "x": 2.9039, "y": 0.2551, "z": 1.0351 }, { "index": 4, "element": "N", "x": -1.4789, "y": -1.8922, "z": -0.0291 }, { "index": 5, "element": "N", "x": 3.2441, "y": 0.1932, "z": -1.2385 }, { "index": 6, "element": "C", "x": 0.1338, "y": -0.2355, "z": 0.8758 }, { "index": 7, "element": "C", "x": -1.3424, "y": -0.6086, "z": 0.659 }, { "index": 8, "element": "C", "x": 1.0032, "y": -0.1458, "z": -0.3839 }, { "index": 9, "element": "C", "x": -2.1158, "y": 0.4356, "z": -0.1257 }, { "index": 10, "element": "C", "x": 2.4683, "y": 0.1136, "z": -0.1051 }, { "index": 11, "element": "H", "x": 0.1904, "y": 0.7236, "z": 1.4071 }, { "index": 12, "element": "H", "x": 0.5783, "y": -0.9764, "z": 1.5545 }, { "index": 13, "element": "H", "x": -1.8319, "y": -0.7041, "z": 1.6355 }, { "index": 14, "element": "H", "x": 0.95, "y": -1.0821, "z": -0.9509 }, { "index": 15, "element": "H", "x": 0.6339, "y": 0.6568, "z": -1.0331 }, { "index": 16, "element": "H", "x": -1.136, "y": -1.8186, "z": -0.9858 }, { "index": 17, "element": "H", "x": -2.4648, "y": -2.142, "z": -0.0988 }, { "index": 18, "element": "H", "x": 2.856, "y": 0.078, "z": -2.1693 }, { "index": 19, "element": "H", "x": 4.2414, "y": 0.3697, "z": -1.1781 }, { "index": 20, "element": "H", "x": -2.645, "y": 2.3081, "z": 0.0041 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 20, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 2, "stereo": 0 }, { "from": 3, "to": 10, "order": 2, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 4, "to": 16, "order": 1, "stereo": 0 }, { "from": 4, "to": 17, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 18, "order": 1, "stereo": 0 }, { "from": 5, "to": 19, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 13, "order": 1, "stereo": 0 }, { "from": 8, "to": 10, "order": 1, "stereo": 0 }, { "from": 8, "to": 14, "order": 1, "stereo": 0 }, { "from": 8, "to": 15, "order": 1, "stereo": 0 } ] } }, { "slug": "glutamic-acid", "name": "Glutamic acid", "threeLetterCode": "Glu", "oneLetterCode": "E", "pubchemQuery": "L-glutamic acid", "cid": 33032, "formula": "C5H9NO4", "stereochemistry": "L", "pubchem": { "cid": 33032, "sdfCompoundCid": 33032, "title": "L-Glutamic Acid", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/33032", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-glutamic%20acid/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-glutamic%20acid/SDF?record_type=3d", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1", "inchiKey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "isomericSmiles": "C(CC(=O)O)[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "glutamic-acid.png", "imageSha256": "9d1c183d6649e7eb3458caacd16e7caa7e9a0fca5aeed5be88b72f1993aed221", "structure": "structures/glutamic-acid.sdf", "sdfSha256": "35b1bc278cf72a91982795774f58e1db7fdc6b5539ea84fe0d1faf3dbf9f2535" }, "rendering": { "pixelBounds": { "left": 83, "top": 237, "right": 755, "bottom": 761, "width": 673, "height": 525, "margins": { "left": 83, "top": 237, "right": 244, "bottom": 238 } } }, "structure": { "atomCount": 19, "bondCount": 18, "elementCounts": { "O": 4, "N": 1, "C": 5, "H": 9 }, "atoms": [ { "index": 1, "element": "O", "x": 1.8673, "y": 1.474, "z": -1.0053 }, { "index": 2, "element": "O", "x": -3.1163, "y": 0.7071, "z": 1.0794 }, { "index": 3, "element": "O", "x": 2.5878, "y": 0.741, "z": 1.0154 }, { "index": 4, "element": "O", "x": -2.9184, "y": -0.2347, "z": -0.9789 }, { "index": 5, "element": "N", "x": 1.6806, "y": -1.7797, "z": 0.5894 }, { "index": 6, "element": "C", "x": -0.1238, "y": -0.6649, "z": -0.7146 }, { "index": 7, "element": "C", "x": 1.3856, "y": -0.797, "z": -0.4512 }, { "index": 8, "element": "C", "x": -0.9609, "y": -0.0832, "z": 0.4279 }, { "index": 9, "element": "C", "x": 2.0137, "y": 0.5241, "z": -0.044 }, { "index": 10, "element": "C", "x": -2.4156, "y": 0.1132, "z": 0.0818 }, { "index": 11, "element": "H", "x": -0.5282, "y": -1.6486, "z": -0.9894 }, { "index": 12, "element": "H", "x": -0.2668, "y": -0.0337, "z": -1.6022 }, { "index": 13, "element": "H", "x": 1.8836, "y": -1.1268, "z": -1.3708 }, { "index": 14, "element": "H", "x": -0.9129, "y": -0.7486, "z": 1.2969 }, { "index": 15, "element": "H", "x": -0.5643, "y": 0.8967, "z": 0.7156 }, { "index": 16, "element": "H", "x": 2.6879, "y": -1.9245, "z": 0.6494 }, { "index": 17, "element": "H", "x": 1.2786, "y": -2.6805, "z": 0.3327 }, { "index": 18, "element": "H", "x": 2.2713, "y": 2.3275, "z": -0.7398 }, { "index": 19, "element": "H", "x": -4.0615, "y": 0.8235, "z": 0.8441 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 18, "order": 1, "stereo": 0 }, { "from": 2, "to": 10, "order": 1, "stereo": 0 }, { "from": 2, "to": 19, "order": 1, "stereo": 0 }, { "from": 3, "to": 9, "order": 2, "stereo": 0 }, { "from": 4, "to": 10, "order": 2, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 16, "order": 1, "stereo": 0 }, { "from": 5, "to": 17, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 13, "order": 1, "stereo": 0 }, { "from": 8, "to": 10, "order": 1, "stereo": 0 }, { "from": 8, "to": 14, "order": 1, "stereo": 0 }, { "from": 8, "to": 15, "order": 1, "stereo": 0 } ] } }, { "slug": "glycine", "name": "Glycine", "threeLetterCode": "Gly", "oneLetterCode": "G", "pubchemQuery": "glycine", "cid": 750, "formula": "C2H5NO2", "stereochemistry": "achiral", "pubchem": { "cid": 750, "sdfCompoundCid": 750, "title": "Glycine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/750", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/glycine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/glycine/SDF?record_type=3d", "inchi": "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)", "inchiKey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N", "isomericSmiles": "C(C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "glycine.png", "imageSha256": "8d005c70e2eb34a26354d951f42b0704ef4f43864f99f19b1bde37d8cc71a00d", "structure": "structures/glycine.sdf", "sdfSha256": "55ce80bf47cec4b84fccf2d7fe1ca4ba3878f3a459d20fcf7240d1db029e087b" }, "rendering": { "pixelBounds": { "left": 80, "top": 260, "right": 798, "bottom": 762, "width": 719, "height": 503, "margins": { "left": 80, "top": 260, "right": 201, "bottom": 237 } } }, "structure": { "atomCount": 10, "bondCount": 9, "elementCounts": { "O": 2, "N": 1, "C": 2, "H": 5 }, "atoms": [ { "index": 1, "element": "O", "x": -1.6487, "y": 0.6571, "z": -0.0104 }, { "index": 2, "element": "O", "x": -0.4837, "y": -1.2934, "z": -0.0005 }, { "index": 3, "element": "N", "x": 1.9006, "y": -0.0812, "z": -0.009 }, { "index": 4, "element": "C", "x": 0.7341, "y": 0.7867, "z": 0.0079 }, { "index": 5, "element": "C", "x": -0.5023, "y": -0.0691, "z": 0.012 }, { "index": 6, "element": "H", "x": 0.7326, "y": 1.4215, "z": -0.8824 }, { "index": 7, "element": "H", "x": 0.7464, "y": 1.4088, "z": 0.9069 }, { "index": 8, "element": "H", "x": 1.8743, "y": -0.6844, "z": -0.8301 }, { "index": 9, "element": "H", "x": 1.8887, "y": -0.6969, "z": 0.8031 }, { "index": 10, "element": "H", "x": -2.4447, "y": 0.0839, "z": -0.026 } ], "bonds": [ { "from": 1, "to": 5, "order": 1, "stereo": 0 }, { "from": 1, "to": 10, "order": 1, "stereo": 0 }, { "from": 2, "to": 5, "order": 2, "stereo": 0 }, { "from": 3, "to": 4, "order": 1, "stereo": 0 }, { "from": 3, "to": 8, "order": 1, "stereo": 0 }, { "from": 3, "to": 9, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 } ] } }, { "slug": "histidine", "name": "Histidine", "threeLetterCode": "His", "oneLetterCode": "H", "pubchemQuery": "L-histidine", "cid": 6274, "formula": "C6H9N3O2", "stereochemistry": "L", "pubchem": { "cid": 6274, "sdfCompoundCid": 6274, "title": "L-Histidine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6274", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-histidine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-histidine/SDF?record_type=3d", "inchi": "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1", "inchiKey": "HNDVDQJCIGZPNO-YFKPBYRVSA-N", "isomericSmiles": "C1=C(NC=N1)C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "histidine.png", "imageSha256": "1b04f22c6b086c898144b9e4c598aca5e7e1a30e63759995275316ad908153a8", "structure": "structures/histidine.sdf", "sdfSha256": "5c61c4b0d11befa841849d0eaff99b442d716f1850f94dc0b6f7688d6b20e3cf" }, "rendering": { "pixelBounds": { "left": 170, "top": 251, "right": 896, "bottom": 798, "width": 727, "height": 548, "margins": { "left": 170, "top": 251, "right": 103, "bottom": 201 } } }, "structure": { "atomCount": 20, "bondCount": 20, "elementCounts": { "O": 2, "N": 3, "C": 6, "H": 9 }, "atoms": [ { "index": 1, "element": "O", "x": -1.0689, "y": -1.6919, "z": -0.766 }, { "index": 2, "element": "O", "x": -2.4946, "y": -1.1223, "z": 0.9038 }, { "index": 3, "element": "N", "x": 1.6797, "y": 0.1409, "z": 1.1624 }, { "index": 4, "element": "N", "x": -2.7494, "y": 1.3693, "z": -0.2178 }, { "index": 5, "element": "N", "x": 2.8201, "y": -0.3365, "z": -0.6825 }, { "index": 6, "element": "C", "x": -0.3579, "y": 1.3004, "z": 0.3217 }, { "index": 7, "element": "C", "x": -1.5062, "y": 0.6397, "z": -0.4567 }, { "index": 8, "element": "C", "x": 0.9671, "y": 0.602, "z": 0.1195 }, { "index": 9, "element": "C", "x": -1.7498, "y": -0.7917, "z": -0.0102 }, { "index": 10, "element": "C", "x": 1.6556, "y": 0.315, "z": -1.0031 }, { "index": 11, "element": "C", "x": 2.8043, "y": -0.4249, "z": 0.629 }, { "index": 12, "element": "H", "x": -0.5942, "y": 1.3196, "z": 1.3946 }, { "index": 13, "element": "H", "x": -0.2433, "y": 2.345, "z": 0.0039 }, { "index": 14, "element": "H", "x": -1.3124, "y": 0.6416, "z": -1.5355 }, { "index": 15, "element": "H", "x": 1.4441, "y": 0.1943, "z": 2.145 }, { "index": 16, "element": "H", "x": 1.3992, "y": 0.5299, "z": -2.0301 }, { "index": 17, "element": "H", "x": -2.6419, "y": 2.3346, "z": -0.528 }, { "index": 18, "element": "H", "x": -2.9358, "y": 1.4198, "z": 0.7835 }, { "index": 19, "element": "H", "x": 3.5655, "y": -0.881, "z": 1.2458 }, { "index": 20, "element": "H", "x": -1.2415, "y": -2.6142, "z": -0.4801 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 20, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 2, "stereo": 0 }, { "from": 3, "to": 8, "order": 1, "stereo": 0 }, { "from": 3, "to": 11, "order": 1, "stereo": 0 }, { "from": 3, "to": 15, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 4, "to": 17, "order": 1, "stereo": 0 }, { "from": 4, "to": 18, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 2, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 8, "to": 10, "order": 2, "stereo": 0 }, { "from": 10, "to": 16, "order": 1, "stereo": 0 }, { "from": 11, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "isoleucine", "name": "Isoleucine", "threeLetterCode": "Ile", "oneLetterCode": "I", "pubchemQuery": "L-isoleucine", "cid": 6306, "formula": "C6H13NO2", "stereochemistry": "L", "pubchem": { "cid": 6306, "sdfCompoundCid": 6306, "title": "L-Isoleucine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6306", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-isoleucine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-isoleucine/SDF?record_type=3d", "inchi": "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1", "inchiKey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N", "isomericSmiles": "CC[C@H](C)[C@@H](C(=O)O)N", "naturalStereoEvidence": { "inchiKey": "AGPKZVBTJJNPAG-WHFBIAKZSA-N", "isomericSmiles": "CC[C@H](C)[C@@H](C(=O)O)N" } }, "files": { "image": "isoleucine.png", "imageSha256": "626698c29db7b7b5d113c259c7441876d492e5b28e95490a6625692873d6cdea", "structure": "structures/isoleucine.sdf", "sdfSha256": "d53dc76af9d44c536ea67ab8f3c53eb54d5ec2e7a9a34f76627c80f691bbc511" }, "rendering": { "pixelBounds": { "left": 170, "top": 257, "right": 849, "bottom": 761, "width": 680, "height": 505, "margins": { "left": 170, "top": 257, "right": 150, "bottom": 238 } } }, "structure": { "atomCount": 22, "bondCount": 21, "elementCounts": { "O": 2, "N": 1, "C": 6, "H": 13 }, "atoms": [ { "index": 1, "element": "O", "x": 1.7318, "y": 1.0709, "z": -1.2228 }, { "index": 2, "element": "O", "x": 2.2594, "y": 0.4785, "z": 0.9014 }, { "index": 3, "element": "N", "x": 0.6284, "y": -1.6112, "z": 0.9265 }, { "index": 4, "element": "C", "x": -0.8499, "y": -0.1966, "z": -0.5113 }, { "index": 5, "element": "C", "x": 0.5599, "y": -0.8012, "z": -0.2932 }, { "index": 6, "element": "C", "x": -1.3284, "y": 0.7162, "z": 0.6425 }, { "index": 7, "element": "C", "x": -1.8909, "y": -1.2949, "z": -0.7794 }, { "index": 8, "element": "C", "x": -2.7052, "y": 1.3375, "z": 0.4485 }, { "index": 9, "element": "C", "x": 1.5949, "y": 0.3007, "z": -0.1121 }, { "index": 10, "element": "H", "x": -0.8062, "y": 0.424, "z": -1.4171 }, { "index": 11, "element": "H", "x": 0.8584, "y": -1.42, "z": -1.1465 }, { "index": 12, "element": "H", "x": -0.6102, "y": 1.5338, "z": 0.776 }, { "index": 13, "element": "H", "x": -1.3472, "y": 0.1596, "z": 1.5865 }, { "index": 14, "element": "H", "x": -1.5242, "y": -1.9957, "z": -1.5374 }, { "index": 15, "element": "H", "x": -2.1186, "y": -1.865, "z": 0.1273 }, { "index": 16, "element": "H", "x": -2.8257, "y": -0.8738, "z": -1.1625 }, { "index": 17, "element": "H", "x": -2.7682, "y": 1.8589, "z": -0.5118 }, { "index": 18, "element": "H", "x": -2.9027, "y": 2.0653, "z": 1.2424 }, { "index": 19, "element": "H", "x": -3.4975, "y": 0.5847, "z": 0.4911 }, { "index": 20, "element": "H", "x": 0.4726, "y": -1.0328, "z": 1.7505 }, { "index": 21, "element": "H", "x": 1.5632, "y": -2.0056, "z": 1.026 }, { "index": 22, "element": "H", "x": 2.4077, "y": 1.7712, "z": -1.1008 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 22, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 2, "stereo": 0 }, { "from": 3, "to": 5, "order": 1, "stereo": 0 }, { "from": 3, "to": 20, "order": 1, "stereo": 0 }, { "from": 3, "to": 21, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 4, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 7, "to": 15, "order": 1, "stereo": 0 }, { "from": 7, "to": 16, "order": 1, "stereo": 0 }, { "from": 8, "to": 17, "order": 1, "stereo": 0 }, { "from": 8, "to": 18, "order": 1, "stereo": 0 }, { "from": 8, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "leucine", "name": "Leucine", "threeLetterCode": "Leu", "oneLetterCode": "L", "pubchemQuery": "L-leucine", "cid": 6106, "formula": "C6H13NO2", "stereochemistry": "L", "pubchem": { "cid": 6106, "sdfCompoundCid": 6106, "title": "L-Leucine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6106", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-leucine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-leucine/SDF?record_type=3d", "inchi": "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1", "inchiKey": "ROHFNLRQFUQHCH-YFKPBYRVSA-N", "isomericSmiles": "CC(C)C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "leucine.png", "imageSha256": "95247f9d7eaacafbc65dafb58229ea993cbc9335041d25aa62bafe987ad20c7d", "structure": "structures/leucine.sdf", "sdfSha256": "6aadc5f73c94b6dbbd20256713fadee48a7c820052db7bfb73872b12a13d26ec" }, "rendering": { "pixelBounds": { "left": 113, "top": 165, "right": 833, "bottom": 842, "width": 721, "height": 678, "margins": { "left": 113, "top": 165, "right": 166, "bottom": 157 } } }, "structure": { "atomCount": 22, "bondCount": 21, "elementCounts": { "O": 2, "N": 1, "C": 6, "H": 13 }, "atoms": [ { "index": 1, "element": "O", "x": 1.1033, "y": -1.286, "z": 1.2673 }, { "index": 2, "element": "O", "x": 1.5537, "y": -1.0509, "z": -0.9426 }, { "index": 3, "element": "N", "x": 1.7313, "y": 1.7545, "z": 0.012 }, { "index": 4, "element": "C", "x": -1.8021, "y": 0.1905, "z": -0.4087 }, { "index": 5, "element": "C", "x": -0.5643, "y": 1.0793, "z": -0.6494 }, { "index": 6, "element": "C", "x": 0.6249, "y": 0.8408, "z": 0.2948 }, { "index": 7, "element": "C", "x": -2.3423, "y": 0.3183, "z": 1.016 }, { "index": 8, "element": "C", "x": -1.4509, "y": -1.2719, "z": -0.6984 }, { "index": 9, "element": "C", "x": 1.1464, "y": -0.5747, "z": 0.109 }, { "index": 10, "element": "H", "x": -2.5824, "y": 0.5084, "z": -1.1114 }, { "index": 11, "element": "H", "x": -0.2445, "y": 0.9573, "z": -1.6937 }, { "index": 12, "element": "H", "x": -0.8798, "y": 2.1273, "z": -0.5531 }, { "index": 13, "element": "H", "x": 0.3267, "y": 0.988, "z": 1.3375 }, { "index": 14, "element": "H", "x": -1.6488, "y": -0.0803, "z": 1.7629 }, { "index": 15, "element": "H", "x": -2.5447, "y": 1.3661, "z": 1.261 }, { "index": 16, "element": "H", "x": -3.2828, "y": -0.2347, "z": 1.1155 }, { "index": 17, "element": "H", "x": -0.859, "y": -1.3871, "z": -1.6109 }, { "index": 18, "element": "H", "x": -0.9914, "y": -1.7963, "z": 0.1398 }, { "index": 19, "element": "H", "x": -2.3866, "y": -1.8167, "z": -0.8823 }, { "index": 20, "element": "H", "x": 1.4154, "y": 2.7159, "z": 0.1372 }, { "index": 21, "element": "H", "x": 1.9986, "y": 1.6785, "z": -0.9694 }, { "index": 22, "element": "H", "x": 1.4347, "y": -2.2013, "z": 1.146 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 22, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 2, "stereo": 0 }, { "from": 3, "to": 6, "order": 1, "stereo": 0 }, { "from": 3, "to": 20, "order": 1, "stereo": 0 }, { "from": 3, "to": 21, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 4, "to": 8, "order": 1, "stereo": 0 }, { "from": 4, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 1, "stereo": 0 }, { "from": 5, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 9, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 7, "to": 15, "order": 1, "stereo": 0 }, { "from": 7, "to": 16, "order": 1, "stereo": 0 }, { "from": 8, "to": 17, "order": 1, "stereo": 0 }, { "from": 8, "to": 18, "order": 1, "stereo": 0 }, { "from": 8, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "lysine", "name": "Lysine", "threeLetterCode": "Lys", "oneLetterCode": "K", "pubchemQuery": "L-lysine", "cid": 5962, "formula": "C6H14N2O2", "stereochemistry": "L", "pubchem": { "cid": 5962, "sdfCompoundCid": 5962, "title": "L-Lysine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5962", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-lysine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-lysine/SDF?record_type=3d", "inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1", "inchiKey": "KDXKERNSBIXSRK-YFKPBYRVSA-N", "isomericSmiles": "C(CCN)C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "lysine.png", "imageSha256": "b48f767c6bb7dc038265712259862a76466efe2bd99747950b05f3c8f89b8195", "structure": "structures/lysine.sdf", "sdfSha256": "2e95720c0c121b57606df166ac83e3a4f39e6708eb78fd9c8d647055a899a436" }, "rendering": { "pixelBounds": { "left": 152, "top": 312, "right": 901, "bottom": 666, "width": 750, "height": 355, "margins": { "left": 152, "top": 312, "right": 98, "bottom": 333 } } }, "structure": { "atomCount": 24, "bondCount": 23, "elementCounts": { "O": 2, "N": 2, "C": 6, "H": 14 }, "atoms": [ { "index": 1, "element": "O", "x": -2.7908, "y": -1.6235, "z": -0.3318 }, { "index": 2, "element": "O", "x": -3.5637, "y": 0.2615, "z": 0.6609 }, { "index": 3, "element": "N", "x": -1.5026, "y": 1.769, "z": -0.0718 }, { "index": 4, "element": "N", "x": 4.8579, "y": -0.3942, "z": 0.2918 }, { "index": 5, "element": "C", "x": 1.1674, "y": 0.3292, "z": -0.3051 }, { "index": 6, "element": "C", "x": -0.1555, "y": -0.2958, "z": 0.1586 }, { "index": 7, "element": "C", "x": 2.4066, "y": -0.3826, "z": 0.2435 }, { "index": 8, "element": "C", "x": -1.4135, "y": 0.3533, "z": -0.4323 }, { "index": 9, "element": "C", "x": 3.6883, "y": 0.3006, "z": -0.2331 }, { "index": 10, "element": "C", "x": -2.6942, "y": -0.3175, "z": 0.0195 }, { "index": 11, "element": "H", "x": 1.2003, "y": 1.3818, "z": 0.0009 }, { "index": 12, "element": "H", "x": 1.2016, "y": 0.3162, "z": -1.4017 }, { "index": 13, "element": "H", "x": -0.2045, "y": -0.262, "z": 1.2554 }, { "index": 14, "element": "H", "x": -0.1479, "y": -1.3614, "z": -0.1051 }, { "index": 15, "element": "H", "x": 2.3982, "y": -1.4306, "z": -0.081 }, { "index": 16, "element": "H", "x": 2.3689, "y": -0.3832, "z": 1.3401 }, { "index": 17, "element": "H", "x": -1.3829, "y": 0.2891, "z": -1.5263 }, { "index": 18, "element": "H", "x": 3.7077, "y": 1.3445, "z": 0.0985 }, { "index": 19, "element": "H", "x": 3.7326, "y": 0.297, "z": -1.3275 }, { "index": 20, "element": "H", "x": -1.5674, "y": 1.8676, "z": 0.9405 }, { "index": 21, "element": "H", "x": -2.3525, "y": 2.175, "z": -0.4609 }, { "index": 22, "element": "H", "x": 4.8417, "y": -0.3724, "z": 1.3106 }, { "index": 23, "element": "H", "x": 5.7014, "y": 0.1029, "z": 0.0088 }, { "index": 24, "element": "H", "x": -3.6273, "y": -2.0269, "z": -0.016 } ], "bonds": [ { "from": 1, "to": 10, "order": 1, "stereo": 0 }, { "from": 1, "to": 24, "order": 1, "stereo": 0 }, { "from": 2, "to": 10, "order": 2, "stereo": 0 }, { "from": 3, "to": 8, "order": 1, "stereo": 0 }, { "from": 3, "to": 20, "order": 1, "stereo": 0 }, { "from": 3, "to": 21, "order": 1, "stereo": 0 }, { "from": 4, "to": 9, "order": 1, "stereo": 0 }, { "from": 4, "to": 22, "order": 1, "stereo": 0 }, { "from": 4, "to": 23, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 1, "stereo": 0 }, { "from": 5, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 6, "to": 14, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 15, "order": 1, "stereo": 0 }, { "from": 7, "to": 16, "order": 1, "stereo": 0 }, { "from": 8, "to": 10, "order": 1, "stereo": 0 }, { "from": 8, "to": 17, "order": 1, "stereo": 0 }, { "from": 9, "to": 18, "order": 1, "stereo": 0 }, { "from": 9, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "methionine", "name": "Methionine", "threeLetterCode": "Met", "oneLetterCode": "M", "pubchemQuery": "L-methionine", "cid": 6137, "formula": "C5H11NO2S", "stereochemistry": "L", "pubchem": { "cid": 6137, "sdfCompoundCid": 6137, "title": "L-Methionine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6137", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-methionine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-methionine/SDF?record_type=3d", "inchi": "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1", "inchiKey": "FFEARJCKVFRZRR-BYPYZUCNSA-N", "isomericSmiles": "CSCC[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "methionine.png", "imageSha256": "ee62c9ca80f7539a20af7b0357a663f9455113155093b49473477c3b4078fa22", "structure": "structures/methionine.sdf", "sdfSha256": "446df1d17de073f962f6038c81e9f1407c2943b3c2525bbb47cf20b295a10258" }, "rendering": { "pixelBounds": { "left": 178, "top": 194, "right": 892, "bottom": 775, "width": 715, "height": 582, "margins": { "left": 178, "top": 194, "right": 107, "bottom": 224 } } }, "structure": { "atomCount": 20, "bondCount": 19, "elementCounts": { "S": 1, "O": 2, "N": 1, "C": 5, "H": 11 }, "atoms": [ { "index": 1, "element": "S", "x": 2.2858, "y": 0.9701, "z": 0.2797 }, { "index": 2, "element": "O", "x": -1.1607, "y": 1.6402, "z": 0.6921 }, { "index": 3, "element": "O", "x": -2.5905, "y": 0.3693, "z": -0.524 }, { "index": 4, "element": "N", "x": -1.3628, "y": -1.8775, "z": 0.4986 }, { "index": 5, "element": "C", "x": 0.4156, "y": -0.8111, "z": -0.8013 }, { "index": 6, "element": "C", "x": -0.5662, "y": -0.6533, "z": 0.3686 }, { "index": 7, "element": "C", "x": 1.2656, "y": 0.4223, "z": -1.1208 }, { "index": 8, "element": "C", "x": -1.5486, "y": 0.4754, "z": 0.111 }, { "index": 9, "element": "C", "x": 3.2617, "y": -0.5355, "z": 0.496 }, { "index": 10, "element": "H", "x": 1.0596, "y": -1.6832, "z": -0.6351 }, { "index": 11, "element": "H", "x": -0.154, "y": -1.0435, "z": -1.7128 }, { "index": 12, "element": "H", "x": -0.0512, "y": -0.4839, "z": 1.3194 }, { "index": 13, "element": "H", "x": 0.6282, "y": 1.2591, "z": -1.4238 }, { "index": 14, "element": "H", "x": 1.9239, "y": 0.209, "z": -1.97 }, { "index": 15, "element": "H", "x": -1.9632, "y": -1.8082, "z": 1.3197 }, { "index": 16, "element": "H", "x": -0.7442, "y": -2.6701, "z": 0.6669 }, { "index": 17, "element": "H", "x": 2.6638, "y": -1.3256, "z": 0.9562 }, { "index": 18, "element": "H", "x": 4.099, "y": -0.3183, "z": 1.1653 }, { "index": 19, "element": "H", "x": 3.669, "y": -0.8794, "z": -0.4583 }, { "index": 20, "element": "H", "x": -1.8051, "y": 2.3619, "z": 0.5302 } ], "bonds": [ { "from": 1, "to": 7, "order": 1, "stereo": 0 }, { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 2, "to": 8, "order": 1, "stereo": 0 }, { "from": 2, "to": 20, "order": 1, "stereo": 0 }, { "from": 3, "to": 8, "order": 2, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 15, "order": 1, "stereo": 0 }, { "from": 4, "to": 16, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 7, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 9, "to": 17, "order": 1, "stereo": 0 }, { "from": 9, "to": 18, "order": 1, "stereo": 0 }, { "from": 9, "to": 19, "order": 1, "stereo": 0 } ] } }, { "slug": "phenylalanine", "name": "Phenylalanine", "threeLetterCode": "Phe", "oneLetterCode": "F", "pubchemQuery": "L-phenylalanine", "cid": 6140, "formula": "C9H11NO2", "stereochemistry": "L", "pubchem": { "cid": 6140, "sdfCompoundCid": 6140, "title": "L-Phenylalanine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6140", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-phenylalanine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-phenylalanine/SDF?record_type=3d", "inchi": "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1", "inchiKey": "COLNVLDHVKWLRT-QMMMGPOBSA-N", "isomericSmiles": "C1=CC=C(C=C1)C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "phenylalanine.png", "imageSha256": "07ad7481492d5e44997e509e9b3fd4b55423c55ad71073369245c6a06ce239e6", "structure": "structures/phenylalanine.sdf", "sdfSha256": "b37b819e4450f01a59c5b1e9b5de5f799de429e08b7f915c304db4b97e254998" }, "rendering": { "pixelBounds": { "left": 163, "top": 246, "right": 911, "bottom": 777, "width": 749, "height": 532, "margins": { "left": 163, "top": 246, "right": 88, "bottom": 222 } } }, "structure": { "atomCount": 23, "bondCount": 23, "elementCounts": { "O": 2, "N": 1, "C": 9, "H": 11 }, "atoms": [ { "index": 1, "element": "O", "x": -1.5606, "y": -1.548, "z": -1.0372 }, { "index": 2, "element": "O", "x": -3.1863, "y": -1.0236, "z": 0.4554 }, { "index": 3, "element": "N", "x": -2.7945, "y": 1.6326, "z": -0.1118 }, { "index": 4, "element": "C", "x": -0.609, "y": 0.9812, "z": 0.7905 }, { "index": 5, "element": "C", "x": -1.6652, "y": 0.7241, "z": -0.2957 }, { "index": 6, "element": "C", "x": 0.7593, "y": 0.4612, "z": 0.4141 }, { "index": 7, "element": "C", "x": 1.1082, "y": -0.8355, "z": 0.7537 }, { "index": 8, "element": "C", "x": 1.637, "y": 1.2913, "z": -0.2633 }, { "index": 9, "element": "C", "x": -2.2259, "y": -0.6859, "z": -0.2249 }, { "index": 10, "element": "C", "x": 2.3708, "y": -1.3157, "z": 0.4062 }, { "index": 11, "element": "C", "x": 2.8996, "y": 0.8109, "z": -0.6109 }, { "index": 12, "element": "C", "x": 3.2665, "y": -0.4925, "z": -0.2761 }, { "index": 13, "element": "H", "x": -0.918, "y": 0.5378, "z": 1.7471 }, { "index": 14, "element": "H", "x": -0.5161, "y": 2.0589, "z": 0.9859 }, { "index": 15, "element": "H", "x": -1.2654, "y": 0.8943, "z": -1.302 }, { "index": 16, "element": "H", "x": 0.4193, "y": -1.484, "z": 1.2872 }, { "index": 17, "element": "H", "x": 1.3595, "y": 2.3068, "z": -0.5307 }, { "index": 18, "element": "H", "x": -2.4744, "y": 2.5968, "z": -0.1977 }, { "index": 19, "element": "H", "x": -3.1587, "y": 1.545, "z": 0.8368 }, { "index": 20, "element": "H", "x": 2.6567, "y": -2.3305, "z": 0.6672 }, { "index": 21, "element": "H", "x": 3.597, "y": 1.4516, "z": -1.1428 }, { "index": 22, "element": "H", "x": 4.2496, "y": -0.8665, "z": -0.5468 }, { "index": 23, "element": "H", "x": -1.9362, "y": -2.4531, "z": -0.9956 } ], "bonds": [ { "from": 1, "to": 9, "order": 1, "stereo": 0 }, { "from": 1, "to": 23, "order": 1, "stereo": 0 }, { "from": 2, "to": 9, "order": 2, "stereo": 0 }, { "from": 3, "to": 5, "order": 1, "stereo": 0 }, { "from": 3, "to": 18, "order": 1, "stereo": 0 }, { "from": 3, "to": 19, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 13, "order": 1, "stereo": 0 }, { "from": 4, "to": 14, "order": 1, "stereo": 0 }, { "from": 5, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 15, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 2, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 7, "to": 10, "order": 1, "stereo": 0 }, { "from": 7, "to": 16, "order": 1, "stereo": 0 }, { "from": 8, "to": 11, "order": 2, "stereo": 0 }, { "from": 8, "to": 17, "order": 1, "stereo": 0 }, { "from": 10, "to": 12, "order": 2, "stereo": 0 }, { "from": 10, "to": 20, "order": 1, "stereo": 0 }, { "from": 11, "to": 12, "order": 1, "stereo": 0 }, { "from": 11, "to": 21, "order": 1, "stereo": 0 }, { "from": 12, "to": 22, "order": 1, "stereo": 0 } ] } }, { "slug": "proline", "name": "Proline", "threeLetterCode": "Pro", "oneLetterCode": "P", "pubchemQuery": "L-proline", "cid": 145742, "formula": "C5H9NO2", "stereochemistry": "L", "pubchem": { "cid": 145742, "sdfCompoundCid": 145742, "title": "L-Proline", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/145742", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-proline/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-proline/SDF?record_type=3d", "inchi": "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1", "inchiKey": "ONIBWKKTOPOVIA-BYPYZUCNSA-N", "isomericSmiles": "C1C[C@H](NC1)C(=O)O", "naturalStereoEvidence": null }, "files": { "image": "proline.png", "imageSha256": "d8f46e9c7da912ed2d03c8cc95fae83b52b07b02745b438b2f44d42983358d1e", "structure": "structures/proline.sdf", "sdfSha256": "0fd7e64000773f841e5061fbe523f11e824f81aa52492c77e71c3b3c9741391e" }, "rendering": { "pixelBounds": { "left": 225, "top": 274, "right": 879, "bottom": 744, "width": 655, "height": 471, "margins": { "left": 225, "top": 274, "right": 120, "bottom": 255 } } }, "structure": { "atomCount": 17, "bondCount": 17, "elementCounts": { "O": 2, "N": 1, "C": 5, "H": 9 }, "atoms": [ { "index": 1, "element": "O", "x": 2.1617, "y": -0.9509, "z": -0.1119 }, { "index": 2, "element": "O", "x": 1.5688, "y": 1.2164, "z": -0.4953 }, { "index": 3, "element": "N", "x": -0.7807, "y": 0.9314, "z": 0.777 }, { "index": 4, "element": "C", "x": 0.0834, "y": -0.2476, "z": 0.7251 }, { "index": 5, "element": "C", "x": -0.7235, "y": -1.3171, "z": -0.0031 }, { "index": 6, "element": "C", "x": -1.9888, "y": -0.6106, "z": -0.4752 }, { "index": 7, "element": "C", "x": -1.6499, "y": 0.8635, "z": -0.3933 }, { "index": 8, "element": "C", "x": 1.3289, "y": 0.1149, "z": -0.0235 }, { "index": 9, "element": "H", "x": 0.3625, "y": -0.5522, "z": 1.7389 }, { "index": 10, "element": "H", "x": -0.9873, "y": -2.1429, "z": 0.6671 }, { "index": 11, "element": "H", "x": -0.1919, "y": -1.7411, "z": -0.8624 }, { "index": 12, "element": "H", "x": -2.2798, "y": -0.9157, "z": -1.4848 }, { "index": 13, "element": "H", "x": -2.8187, "y": -0.8485, "z": 0.2018 }, { "index": 14, "element": "H", "x": -1.1204, "y": 1.1932, "z": -1.2945 }, { "index": 15, "element": "H", "x": -2.5424, "y": 1.4831, "z": -0.2694 }, { "index": 16, "element": "H", "x": -0.2509, "y": 1.8003, "z": 0.8023 }, { "index": 17, "element": "H", "x": 2.9837, "y": -0.7341, "z": -0.6014 } ], "bonds": [ { "from": 1, "to": 8, "order": 1, "stereo": 0 }, { "from": 1, "to": 17, "order": 1, "stereo": 0 }, { "from": 2, "to": 8, "order": 2, "stereo": 0 }, { "from": 3, "to": 4, "order": 1, "stereo": 0 }, { "from": 3, "to": 7, "order": 1, "stereo": 0 }, { "from": 3, "to": 16, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 8, "order": 1, "stereo": 0 }, { "from": 4, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 5, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 7, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 7, "to": 15, "order": 1, "stereo": 0 } ] } }, { "slug": "serine", "name": "Serine", "threeLetterCode": "Ser", "oneLetterCode": "S", "pubchemQuery": "L-serine", "cid": 5951, "formula": "C3H7NO3", "stereochemistry": "L", "pubchem": { "cid": 5951, "sdfCompoundCid": 5951, "title": "L-Serine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/5951", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-serine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-serine/SDF?record_type=3d", "inchi": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1", "inchiKey": "MTCFGRXMJLQNBG-REOHCLBHSA-N", "isomericSmiles": "C([C@@H](C(=O)O)N)O", "naturalStereoEvidence": null }, "files": { "image": "serine.png", "imageSha256": "7586da3360d5e11a43939b78dea8a25ad90d481efdaddde486873150943d889b", "structure": "structures/serine.sdf", "sdfSha256": "86c474d35680c7d62b016b91a1b28efd17858be2f276888071dd32a8d041c67b" }, "rendering": { "pixelBounds": { "left": 171, "top": 117, "right": 857, "bottom": 837, "width": 687, "height": 721, "margins": { "left": 171, "top": 117, "right": 142, "bottom": 162 } } }, "structure": { "atomCount": 14, "bondCount": 13, "elementCounts": { "O": 3, "N": 1, "C": 3, "H": 7 }, "atoms": [ { "index": 1, "element": "O", "x": 1.9164, "y": 1.0306, "z": -0.2064 }, { "index": 2, "element": "O", "x": -0.9147, "y": 1.473, "z": 0.6928 }, { "index": 3, "element": "O", "x": -1.6876, "y": 0.0439, "z": -0.8956 }, { "index": 4, "element": "N", "x": -0.1783, "y": -1.9614, "z": 0.3145 }, { "index": 5, "element": "C", "x": 0.2499, "y": -0.5719, "z": 0.4674 }, { "index": 6, "element": "C", "x": 1.5043, "y": -0.3229, "z": -0.3653 }, { "index": 7, "element": "C", "x": -0.89, "y": 0.3087, "z": -0.0075 }, { "index": 8, "element": "H", "x": 0.4351, "y": -0.3707, "z": 1.5285 }, { "index": 9, "element": "H", "x": 2.3293, "y": -0.9735, "z": -0.0556 }, { "index": 10, "element": "H", "x": 1.3198, "y": -0.4858, "z": -1.4328 }, { "index": 11, "element": "H", "x": -0.3831, "y": -2.1614, "z": -0.6638 }, { "index": 12, "element": "H", "x": -1.0421, "y": -2.1182, "z": 0.8321 }, { "index": 13, "element": "H", "x": 2.1022, "y": 1.1706, "z": 0.7378 }, { "index": 14, "element": "H", "x": -1.6432, "y": 2.0607, "z": 0.3991 } ], "bonds": [ { "from": 1, "to": 6, "order": 1, "stereo": 0 }, { "from": 1, "to": 13, "order": 1, "stereo": 0 }, { "from": 2, "to": 7, "order": 1, "stereo": 0 }, { "from": 2, "to": 14, "order": 1, "stereo": 0 }, { "from": 3, "to": 7, "order": 2, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 11, "order": 1, "stereo": 0 }, { "from": 4, "to": 12, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 9, "order": 1, "stereo": 0 }, { "from": 6, "to": 10, "order": 1, "stereo": 0 } ] } }, { "slug": "threonine", "name": "Threonine", "threeLetterCode": "Thr", "oneLetterCode": "T", "pubchemQuery": "L-threonine", "cid": 6288, "formula": "C4H9NO3", "stereochemistry": "L", "pubchem": { "cid": 6288, "sdfCompoundCid": 6288, "title": "L-Threonine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6288", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-threonine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-threonine/SDF?record_type=3d", "inchi": "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1", "inchiKey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N", "isomericSmiles": "C[C@H]([C@@H](C(=O)O)N)O", "naturalStereoEvidence": { "inchiKey": "AYFVYJQAPQTCCC-GBXIJSLDSA-N", "isomericSmiles": "C[C@H]([C@@H](C(=O)O)N)O" } }, "files": { "image": "threonine.png", "imageSha256": "b7424181563da112692d583712342521f05e7433a9d4393cac55162778b154b3", "structure": "structures/threonine.sdf", "sdfSha256": "75974f1d13feab609e5ef541f9b26bd9e7c2070bead24efccba29820519a4693" }, "rendering": { "pixelBounds": { "left": 219, "top": 182, "right": 856, "bottom": 835, "width": 638, "height": 654, "margins": { "left": 219, "top": 182, "right": 143, "bottom": 164 } } }, "structure": { "atomCount": 17, "bondCount": 16, "elementCounts": { "O": 3, "N": 1, "C": 4, "H": 9 }, "atoms": [ { "index": 1, "element": "O", "x": -1.7106, "y": -1.1847, "z": 0.3581 }, { "index": 2, "element": "O", "x": 0.9758, "y": -1.6811, "z": 0.131 }, { "index": 3, "element": "O", "x": 2.0214, "y": 0.1505, "z": -0.7007 }, { "index": 4, "element": "N", "x": 0.4053, "y": 1.8669, "z": 0.5743 }, { "index": 5, "element": "C", "x": -1.3544, "y": 0.188, "z": 0.2043 }, { "index": 6, "element": "C", "x": 0.0664, "y": 0.4488, "z": 0.7285 }, { "index": 7, "element": "C", "x": -1.5255, "y": 0.5514, "z": -1.2654 }, { "index": 8, "element": "C", "x": 1.1216, "y": -0.3398, "z": -0.03 }, { "index": 9, "element": "H", "x": 0.1453, "y": 0.1699, "z": 1.7857 }, { "index": 10, "element": "H", "x": -2.0741, "y": 0.7709, "z": 0.7921 }, { "index": 11, "element": "H", "x": -1.3273, "y": 1.6097, "z": -1.4579 }, { "index": 12, "element": "H", "x": -2.5518, "y": 0.3376, "z": -1.5856 }, { "index": 13, "element": "H", "x": -0.8762, "y": -0.0531, "z": -1.9078 }, { "index": 14, "element": "H", "x": 1.3076, "y": 2.0515, "z": 1.0115 }, { "index": 15, "element": "H", "x": -0.2745, "y": 2.4357, "z": 1.0777 }, { "index": 16, "element": "H", "x": -1.607, "y": -1.4093, "z": 1.2985 }, { "index": 17, "element": "H", "x": 1.6641, "y": -2.1843, "z": -0.354 } ], "bonds": [ { "from": 1, "to": 5, "order": 1, "stereo": 0 }, { "from": 1, "to": 16, "order": 1, "stereo": 0 }, { "from": 2, "to": 8, "order": 1, "stereo": 0 }, { "from": 2, "to": 17, "order": 1, "stereo": 0 }, { "from": 3, "to": 8, "order": 2, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 14, "order": 1, "stereo": 0 }, { "from": 4, "to": 15, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 11, "order": 1, "stereo": 0 }, { "from": 7, "to": 12, "order": 1, "stereo": 0 }, { "from": 7, "to": 13, "order": 1, "stereo": 0 } ] } }, { "slug": "tryptophan", "name": "Tryptophan", "threeLetterCode": "Trp", "oneLetterCode": "W", "pubchemQuery": "L-tryptophan", "cid": 6305, "formula": "C11H12N2O2", "stereochemistry": "L", "pubchem": { "cid": 6305, "sdfCompoundCid": 6305, "title": "L-Tryptophan", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6305", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-tryptophan/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-tryptophan/SDF?record_type=3d", "inchi": "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1", "inchiKey": "QIVBCDIJIAJPQS-VIFPVBQESA-N", "isomericSmiles": "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "tryptophan.png", "imageSha256": "0822822e6cf2438d6ef0d8f4b75b77ef5af5682f4daa57152b6f554e1172ebb5", "structure": "structures/tryptophan.sdf", "sdfSha256": "37a84f5b867cc25cbb7a8dbcfb8ef5bb09a62343e011c345a6c85ecd8f0a2987" }, "rendering": { "pixelBounds": { "left": 110, "top": 206, "right": 906, "bottom": 755, "width": 797, "height": 550, "margins": { "left": 110, "top": 206, "right": 93, "bottom": 244 } } }, "structure": { "atomCount": 27, "bondCount": 28, "elementCounts": { "O": 2, "N": 2, "C": 11, "H": 12 }, "atoms": [ { "index": 1, "element": "O", "x": 1.4762, "y": -0.8154, "z": 1.7282 }, { "index": 2, "element": "O", "x": 2.5598, "y": -1.9472, "z": 0.0879 }, { "index": 3, "element": "N", "x": -1.6474, "y": 2.0044, "z": 0.5482 }, { "index": 4, "element": "N", "x": 3.8759, "y": 0.3655, "z": -0.5832 }, { "index": 5, "element": "C", "x": 0.1475, "y": 1.1323, "z": -0.4236 }, { "index": 6, "element": "C", "x": 1.5065, "y": 0.9845, "z": -0.983 }, { "index": 7, "element": "C", "x": -0.8667, "y": 0.1349, "z": -0.3859 }, { "index": 8, "element": "C", "x": 2.5601, "y": 0.4881, "z": 0.0402 }, { "index": 9, "element": "C", "x": -1.9823, "y": 0.7078, "z": 0.2286 }, { "index": 10, "element": "C", "x": -0.3625, "y": 2.2702, "z": 0.1579 }, { "index": 11, "element": "C", "x": -0.9431, "y": -1.2045, "z": -0.8169 }, { "index": 12, "element": "C", "x": -3.1751, "y": 0.0055, "z": 0.4346 }, { "index": 13, "element": "C", "x": 2.2083, "y": -0.8852, "z": 0.586 }, { "index": 14, "element": "C", "x": -2.1298, "y": -1.9193, "z": -0.6176 }, { "index": 15, "element": "C", "x": -3.2274, "y": -1.3216, "z": -0.0012 }, { "index": 16, "element": "H", "x": 1.4724, "y": 0.2941, "z": -1.837 }, { "index": 17, "element": "H", "x": 1.8346, "y": 1.9497, "z": -1.3927 }, { "index": 18, "element": "H", "x": 2.6391, "y": 1.1902, "z": 0.8789 }, { "index": 19, "element": "H", "x": 0.0723, "y": 3.2449, "z": 0.3304 }, { "index": 20, "element": "H", "x": -2.262, "y": 2.6639, "z": 1.0051 }, { "index": 21, "element": "H", "x": -0.1001, "y": -1.6864, "z": -1.3035 }, { "index": 22, "element": "H", "x": -4.0301, "y": 0.4699, "z": 0.9143 }, { "index": 23, "element": "H", "x": -2.1948, "y": -2.9522, "z": -0.949 }, { "index": 24, "element": "H", "x": 4.5715, "y": 0.1348, "z": 0.1255 }, { "index": 25, "element": "H", "x": 4.1549, "y": 1.2657, "z": -0.9717 }, { "index": 26, "element": "H", "x": -4.1393, "y": -1.8953, "z": 0.1434 }, { "index": 27, "element": "H", "x": 1.2617, "y": -1.7057, "z": 2.0797 } ], "bonds": [ { "from": 1, "to": 13, "order": 1, "stereo": 0 }, { "from": 1, "to": 27, "order": 1, "stereo": 0 }, { "from": 2, "to": 13, "order": 2, "stereo": 0 }, { "from": 3, "to": 9, "order": 1, "stereo": 0 }, { "from": 3, "to": 10, "order": 1, "stereo": 0 }, { "from": 3, "to": 20, "order": 1, "stereo": 0 }, { "from": 4, "to": 8, "order": 1, "stereo": 0 }, { "from": 4, "to": 24, "order": 1, "stereo": 0 }, { "from": 4, "to": 25, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 2, "stereo": 0 }, { "from": 6, "to": 8, "order": 1, "stereo": 0 }, { "from": 6, "to": 16, "order": 1, "stereo": 0 }, { "from": 6, "to": 17, "order": 1, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 7, "to": 11, "order": 2, "stereo": 0 }, { "from": 8, "to": 13, "order": 1, "stereo": 0 }, { "from": 8, "to": 18, "order": 1, "stereo": 0 }, { "from": 9, "to": 12, "order": 2, "stereo": 0 }, { "from": 10, "to": 19, "order": 1, "stereo": 0 }, { "from": 11, "to": 14, "order": 1, "stereo": 0 }, { "from": 11, "to": 21, "order": 1, "stereo": 0 }, { "from": 12, "to": 15, "order": 1, "stereo": 0 }, { "from": 12, "to": 22, "order": 1, "stereo": 0 }, { "from": 14, "to": 15, "order": 2, "stereo": 0 }, { "from": 14, "to": 23, "order": 1, "stereo": 0 }, { "from": 15, "to": 26, "order": 1, "stereo": 0 } ] } }, { "slug": "tyrosine", "name": "Tyrosine", "threeLetterCode": "Tyr", "oneLetterCode": "Y", "pubchemQuery": "L-tyrosine", "cid": 6057, "formula": "C9H11NO3", "stereochemistry": "L", "pubchem": { "cid": 6057, "sdfCompoundCid": 6057, "title": "L-Tyrosine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6057", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-tyrosine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-tyrosine/SDF?record_type=3d", "inchi": "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1", "inchiKey": "OUYCCCASQSFEME-QMMMGPOBSA-N", "isomericSmiles": "C1=CC(=CC=C1C[C@@H](C(=O)O)N)O", "naturalStereoEvidence": null }, "files": { "image": "tyrosine.png", "imageSha256": "8a8a81b75666541e2617fc83d4796cb2570cdc4fb437b94bb13e31eaf5ce9b04", "structure": "structures/tyrosine.sdf", "sdfSha256": "19710a8c90a813b9cf8f4c0eb60e0c0c9f8106d58d4bcae3e7446e26d036791c" }, "rendering": { "pixelBounds": { "left": 142, "top": 254, "right": 931, "bottom": 756, "width": 790, "height": 503, "margins": { "left": 142, "top": 254, "right": 68, "bottom": 243 } } }, "structure": { "atomCount": 24, "bondCount": 24, "elementCounts": { "O": 3, "N": 1, "C": 9, "H": 11 }, "atoms": [ { "index": 1, "element": "O", "x": -1.7727, "y": -1.6313, "z": -0.9931 }, { "index": 2, "element": "O", "x": 4.2183, "y": -0.6351, "z": -0.3947 }, { "index": 3, "element": "O", "x": -3.4801, "y": -1.1584, "z": 0.4234 }, { "index": 4, "element": "N", "x": -3.2387, "y": 1.4947, "z": -0.2351 }, { "index": 5, "element": "C", "x": -1.0493, "y": 1.021, "z": 0.7633 }, { "index": 6, "element": "C", "x": -2.0479, "y": 0.6553, "z": -0.3458 }, { "index": 7, "element": "C", "x": 0.3618, "y": 0.5774, "z": 0.4529 }, { "index": 8, "element": "C", "x": 0.7803, "y": -0.6798, "z": 0.8553 }, { "index": 9, "element": "C", "x": 1.2077, "y": 1.4373, "z": -0.2276 }, { "index": 10, "element": "C", "x": -2.5197, "y": -0.7846, "z": -0.2378 }, { "index": 11, "element": "C", "x": 2.0827, "y": -1.0891, "z": 0.569 }, { "index": 12, "element": "C", "x": 2.5101, "y": 1.028, "z": -0.5141 }, { "index": 13, "element": "C", "x": 2.9476, "y": -0.2353, "z": -0.1158 }, { "index": 14, "element": "H", "x": -1.3631, "y": 0.5945, "z": 1.7261 }, { "index": 15, "element": "H", "x": -1.0322, "y": 2.1089, "z": 0.919 }, { "index": 16, "element": "H", "x": -1.6246, "y": 0.8135, "z": -1.3445 }, { "index": 17, "element": "H", "x": 0.1158, "y": -1.3512, "z": 1.3914 }, { "index": 18, "element": "H", "x": 0.8752, "y": 2.4217, "z": -0.544 }, { "index": 19, "element": "H", "x": -2.9777, "y": 2.4737, "z": -0.3486 }, { "index": 20, "element": "H", "x": -3.6297, "y": 1.419, "z": 0.7038 }, { "index": 21, "element": "H", "x": 2.4114, "y": -2.0754, "z": 0.8853 }, { "index": 22, "element": "H", "x": 3.179, "y": 1.6973, "z": -1.0482 }, { "index": 23, "element": "H", "x": -2.0912, "y": -2.5568, "z": -0.9282 }, { "index": 24, "element": "H", "x": 4.3494, "y": -1.5339, "z": -0.0467 } ], "bonds": [ { "from": 1, "to": 10, "order": 1, "stereo": 0 }, { "from": 1, "to": 23, "order": 1, "stereo": 0 }, { "from": 2, "to": 13, "order": 1, "stereo": 0 }, { "from": 2, "to": 24, "order": 1, "stereo": 0 }, { "from": 3, "to": 10, "order": 2, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 19, "order": 1, "stereo": 0 }, { "from": 4, "to": 20, "order": 1, "stereo": 0 }, { "from": 5, "to": 6, "order": 1, "stereo": 0 }, { "from": 5, "to": 7, "order": 1, "stereo": 0 }, { "from": 5, "to": 14, "order": 1, "stereo": 0 }, { "from": 5, "to": 15, "order": 1, "stereo": 0 }, { "from": 6, "to": 10, "order": 1, "stereo": 0 }, { "from": 6, "to": 16, "order": 1, "stereo": 0 }, { "from": 7, "to": 8, "order": 2, "stereo": 0 }, { "from": 7, "to": 9, "order": 1, "stereo": 0 }, { "from": 8, "to": 11, "order": 1, "stereo": 0 }, { "from": 8, "to": 17, "order": 1, "stereo": 0 }, { "from": 9, "to": 12, "order": 2, "stereo": 0 }, { "from": 9, "to": 18, "order": 1, "stereo": 0 }, { "from": 11, "to": 13, "order": 2, "stereo": 0 }, { "from": 11, "to": 21, "order": 1, "stereo": 0 }, { "from": 12, "to": 13, "order": 1, "stereo": 0 }, { "from": 12, "to": 22, "order": 1, "stereo": 0 } ] } }, { "slug": "valine", "name": "Valine", "threeLetterCode": "Val", "oneLetterCode": "V", "pubchemQuery": "L-valine", "cid": 6287, "formula": "C5H11NO2", "stereochemistry": "L", "pubchem": { "cid": 6287, "sdfCompoundCid": 6287, "title": "L-Valine", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/6287", "propertyApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-valine/property/Title,MolecularFormula,IsomericSMILES,InChI,InChIKey/JSON", "sdfApiUrl": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/L-valine/SDF?record_type=3d", "inchi": "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1", "inchiKey": "KZSNJWFQEVHDMF-BYPYZUCNSA-N", "isomericSmiles": "CC(C)[C@@H](C(=O)O)N", "naturalStereoEvidence": null }, "files": { "image": "valine.png", "imageSha256": "5cfef4365877f229e90a3fe372ce13ea15b5a0d34e2f22fdcaeab2ff98abe59d", "structure": "structures/valine.sdf", "sdfSha256": "8d7c5591d42719bdcc10f7f1cb903c8fd2ebb3745ed8368a95fa91e57e787e04" }, "rendering": { "pixelBounds": { "left": 117, "top": 177, "right": 822, "bottom": 806, "width": 706, "height": 630, "margins": { "left": 117, "top": 177, "right": 177, "bottom": 193 } } }, "structure": { "atomCount": 19, "bondCount": 18, "elementCounts": { "O": 2, "N": 1, "C": 5, "H": 11 }, "atoms": [ { "index": 1, "element": "O", "x": -1.545, "y": -1.4733, "z": -0.2634 }, { "index": 2, "element": "O", "x": -1.7308, "y": 0.3763, "z": 1.0301 }, { "index": 3, "element": "N", "x": -0.2561, "y": 1.7673, "z": -0.8569 }, { "index": 4, "element": "C", "x": 1.3804, "y": 0.013, "z": -0.2307 }, { "index": 5, "element": "C", "x": -0.0464, "y": 0.3243, "z": -0.7445 }, { "index": 6, "element": "C", "x": 1.7318, "y": -1.4774, "z": -0.1626 }, { "index": 7, "element": "C", "x": 1.6518, "y": 0.6838, "z": 1.12 }, { "index": 8, "element": "C", "x": -1.1858, "y": -0.2139, "z": 0.108 }, { "index": 9, "element": "H", "x": 2.0843, "y": 0.4571, "z": -0.9495 }, { "index": 10, "element": "H", "x": -0.1592, "y": -0.0971, "z": -1.7516 }, { "index": 11, "element": "H", "x": 1.5567, "y": -1.9585, "z": -1.1304 }, { "index": 12, "element": "H", "x": 1.1288, "y": -1.9948, "z": 0.5905 }, { "index": 13, "element": "H", "x": 2.7866, "y": -1.6168, "z": 0.0967 }, { "index": 14, "element": "H", "x": 0.9886, "y": 0.297, "z": 1.9007 }, { "index": 15, "element": "H", "x": 2.6824, "y": 0.4931, "z": 1.4403 }, { "index": 16, "element": "H", "x": 1.5287, "y": 1.7701, "z": 1.0717 }, { "index": 17, "element": "H", "x": -1.1415, "y": 1.9507, "z": -1.3279 }, { "index": 18, "element": "H", "x": 0.4679, "y": 2.1741, "z": -1.4481 }, { "index": 19, "element": "H", "x": -2.2748, "y": -1.8228, "z": 0.2912 } ], "bonds": [ { "from": 1, "to": 8, "order": 1, "stereo": 0 }, { "from": 1, "to": 19, "order": 1, "stereo": 0 }, { "from": 2, "to": 8, "order": 2, "stereo": 0 }, { "from": 3, "to": 5, "order": 1, "stereo": 0 }, { "from": 3, "to": 17, "order": 1, "stereo": 0 }, { "from": 3, "to": 18, "order": 1, "stereo": 0 }, { "from": 4, "to": 5, "order": 1, "stereo": 0 }, { "from": 4, "to": 6, "order": 1, "stereo": 0 }, { "from": 4, "to": 7, "order": 1, "stereo": 0 }, { "from": 4, "to": 9, "order": 1, "stereo": 0 }, { "from": 5, "to": 8, "order": 1, "stereo": 0 }, { "from": 5, "to": 10, "order": 1, "stereo": 0 }, { "from": 6, "to": 11, "order": 1, "stereo": 0 }, { "from": 6, "to": 12, "order": 1, "stereo": 0 }, { "from": 6, "to": 13, "order": 1, "stereo": 0 }, { "from": 7, "to": 14, "order": 1, "stereo": 0 }, { "from": 7, "to": 15, "order": 1, "stereo": 0 }, { "from": 7, "to": 16, "order": 1, "stereo": 0 } ] } } ] }