Ligand |
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| Ligand Name: Oxacillin | ||
| Canonical SMILES: Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1 | ||
| Standard InChI: InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 | ||
| HET Code: 1S6 | PubChem: 6196 | |
| DrugBank: DB00713 | ChEMBL: CHEMBL819 | |
| Molecular Formula: C19H19N3O5S | Mol. Weight: 401.10455 | logP: 1.89532 |
| 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 64 | B | 14.15 | - | Beta-Lactam |  |
Binding Affinity |
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