Ligand |
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| Ligand Name: 6alpha-(hydroxymethyl)penicillanic acid | ||
| Canonical SMILES: [O-]C(=O)[C@H]1C(C)(C)S[C@@H](N12)[C@H](C2=O)CO | ||
| Standard InChI: InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5-,7+/m0/s1 | ||
| HET Code: ALP | PubChem: 91931076 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H12NO4S- | Mol. Weight: 230.04926 | logP: -1.5929 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 80.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 11.92 | - | Beta-Lactam |  |
Binding Affinity |
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