Ligand |
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| Ligand Name: CLAVULANATE | ||
| Canonical SMILES: OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 | ||
| HET Code: ISS | PubChem: 5280980 | |
| DrugBank: DB00766 | ChEMBL: CHEMBL777 | |
| Molecular Formula: C8H9NO5 | Mol. Weight: 199.04807 | logP: -1.0956 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 87.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 9.27 | - | Beta-Lactam |  |
Binding Affinity |
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- |