Ligand |
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| Ligand Name: Cephalotin | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O | ||
| Standard 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 | ||
| HET Code: CEP | PubChem: 6024 | |
| DrugBank: DB00456 | ChEMBL: CHEMBL617 | |
| Molecular Formula: C16H16N2O6S2 | Mol. Weight: 396.04498 | logP: 0.5923 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 113.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 682 | A | 14.39 | - | Beta-Lactam |  |
Binding Affinity |
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