Ligand |
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| Ligand Name: Methicillin | ||
| Canonical SMILES: COc1cccc(OC)c1C(=O)N[C@H](C2=O)[C@H](N23)SC(C)(C)[C@@H]3C([O-])=O | ||
| Standard InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1 | ||
| HET Code: 7EP | PubChem: 23278031 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H19N2O6S- | Mol. Weight: 379.09692 | logP: -0.3856 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 108.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 18.19 | - | Beta-Lactam |  |
Binding Affinity |
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- |