Structure of PDB 5y6d Chain D Binding Site BS03 |
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| Ligand ID | 8PL |
| InChI | InChI=1S/C12H14FNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,18H,6H2,1H3,(H,14,15)(H,16,17)/t7-,10-/m1/s1 |
| InChIKey | ZSKCTPXPUOLSKO-GMSGAONNSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(F)cc1 | | OpenEye OEToolkits 2.0.6 | CC(CS)C(=O)NC(c1ccc(cc1)F)C(=O)O | | OpenEye OEToolkits 2.0.6 | C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)F)C(=O)O | | CACTVS 3.385 | C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(F)cc1 |
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| Formula | C12 H14 F N O3 S |
| Name | (2R)-2-(4-fluorophenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid;
(R)-2-(4-fluorophenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid |
| ChEMBL | CHEMBL4175515 |
| DrugBank | |
| ZINC |
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| PDB chain | 5y6d Chain D Residue 303
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