Structure of PDB 6pt5 Chain D Binding Site BS01 |
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| Ligand ID | 1S7 |
| InChI | InChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1 |
| InChIKey | BMQDZZSQSZJJQV-CABCVRRESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O | | OpenEye OEToolkits 1.7.6 | COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2 | | ACDLabs 12.01 | O=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)\C(=C)CS2 | | OpenEye OEToolkits 1.7.6 | CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2 | | CACTVS 3.370 | CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O |
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| Formula | C15 H16 N2 O5 S2 |
| Name | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefoxitin, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620276
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| PDB chain | 6pt5 Chain D Residue 301
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