Structure of PDB 1kvl Chain A Binding Site BS02 |
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| Ligand ID | CLS |
| InChI | InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 |
| InChIKey | XIURVHNZVLADCM-IUODEOHRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O | | CACTVS 3.341 | CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)Cc3sccc3)C2=O)C(O)=O | | CACTVS 3.341 | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O | | ACDLabs 10.04 | O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O |
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| Formula | C16 H16 N2 O6 S2 |
| Name | CEPHALOTHIN;
3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID |
| ChEMBL | CHEMBL617 |
| DrugBank | DB00456 |
| ZINC | ZINC000003830507
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| PDB chain | 1kvl Chain A Residue 371
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