Ligand |
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| Ligand Name: cloxacillin | ||
| Canonical SMILES: Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl | ||
| Standard InChI: InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 | ||
| HET Code: CXU | PubChem: 6098 | |
| DrugBank: DB01147 | ChEMBL: CHEMBL891 | |
| Molecular Formula: C19H18ClN3O5S | Mol. Weight: 435.06558 | logP: 2.54872 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 112.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 61 | A | 18.93 | - | Beta-Lactam |  |
Binding Affinity |
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