Ligand |
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| Ligand Name: AZLOCILLIN | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1 | ||
| HET Code: 59H | PubChem: 6479523 | |
| DrugBank: DB01061 | ChEMBL: CHEMBL1537 | |
| Molecular Formula: C20H23N5O6S | Mol. Weight: 461.1369 | logP: 0.0942 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 148.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 11.81 | - | Beta-Lactam |  |
Binding Affinity |
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