Ligand |
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| Ligand Name: cefapirin | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1 | ||
| HET Code: CFU | PubChem: 30699 | |
| DrugBank: DB01139 | ChEMBL: CHEMBL1599 | |
| Molecular Formula: C17H17N3O6S2 | Mol. Weight: 423.05588 | logP: 0.4754 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 125.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 682 | A | 15.72 | - | Beta-Lactam |  |
Binding Affinity |
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