Ligand |
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| Ligand Name: Nafcillin | ||
| Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 | ||
| HET Code: NXU | PubChem: 8982 | |
| DrugBank: DB00607 | ChEMBL: CHEMBL1443 | |
| Molecular Formula: C21H22N2O5S | Mol. Weight: 414.12494 | logP: 2.4838 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 95.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 682 | A | 15.78 | - | Beta-Lactam |  |
Binding Affinity |
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