Ligand |
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| Ligand Name: benzyl (carboxyoxy)carbamate | ||
| Canonical SMILES: OC(=O)ONC(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C9H9NO5/c11-8(10-15-9(12)13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13) | ||
| HET Code: N9M | PubChem: 17775114 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H9NO5 | Mol. Weight: 211.04807 | logP: 1.5224 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 84.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | LYS 211 | A | 25.57 | 6.06 | O-Acyl Hydroxamic Acid |  |
Binding Affinity |
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