Ligand |
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| Ligand Name: 6beta-(1-hydroxy-1-methylethyl) penicillanic acid | ||
| Canonical SMILES: CC(C)(O)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C11H17NO4S/c1-10(2,16)5-7(13)12-6(9(14)15)11(3,4)17-8(5)12/h5-6,8,16H,1-4H3,(H,14,15)/t5-,6+,8-/m1/s1 | ||
| HET Code: HOQ | PubChem: 57257929 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H17NO4S | Mol. Weight: 259.08783 | logP: 0.5204 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 77.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 67 | A | 30.42 | - | Beta-Lactam |  |
Binding Affinity |
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