Structure of PDB 3vfh Chain B Binding Site BS01 |
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| Ligand ID | CD6 |
| InChI | InChI=1S/C16H16N2O4S/c1-10-9-23-15(18-14(10)16(21)22)12(8-19)17-13(20)7-11-5-3-2-4-6-11/h2-6,8,12,15H,1,7,9H2,(H,17,20)(H,21,22)/t12-,15-/m1/s1 |
| InChIKey | ISCTZDPSWLBTMN-IUODEOHRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2ccccc2 | | OpenEye OEToolkits 1.7.6 | C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2ccccc2 | | CACTVS 3.370 | OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2ccccc2)C=O | | CACTVS 3.370 | OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2ccccc2)C=O | | ACDLabs 12.01 | O=CC(NC(=O)Cc1ccccc1)C2N=C(C(=O)O)\C(=C)CS2 |
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| Formula | C16 H16 N2 O4 S |
| Name | (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095920612
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| PDB chain | 3vfh Chain B Residue 301
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