Ligand |
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| Ligand Name: CEFOPERAZONE | ||
| Canonical SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O | ||
| Standard InChI: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1 | ||
| HET Code: 59F | PubChem: 44187 | |
| DrugBank: DB01329 | ChEMBL: CHEMBL507674 | |
| Molecular Formula: C25H27N9O8S2 | Mol. Weight: 645.1424 | logP: -1.112 |
| HBD: 4 | HBA: 13 | |
| #Rotatable Bonds: 9 | TPSA: 220.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 11.57 | - | Beta-Lactam |  |
Binding Affinity |
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