Ligand |
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| Ligand Name: 3a,4,7,7a-tetrahydro-benzo[1,3]dioxol-2-one | ||
| Canonical SMILES: O=C(O1)O[C@@H]([C@@H]12)CC=CC2 | ||
| Standard InChI: InChI=1S/C7H8O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-2,5-6H,3-4H2/t5-,6+ | ||
| HET Code: BD1 | PubChem: 90724265 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H8O3 | Mol. Weight: 140.04735 | logP: 1.2404 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 35.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | SER 98 | A | 9.78 | - | Carbonate |  |
Binding Affinity |
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- |