Ligand |
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| Ligand Name: (3aR,7aR)-tetrahydro-2H-[1,2]dithiino[4,5-d][1,3]dioxol-2-one | ||
| Canonical SMILES: O=C(O1)O[C@H]([C@@H]12)CSSC2 | ||
| Standard InChI: InChI=1S/C5H6O3S2/c6-5-7-3-1-9-10-2-4(3)8-5/h3-4H,1-2H2/t3-,4-/m0/s1 | ||
| HET Code: DBC | PubChem: 102246352 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H6O3S2 | Mol. Weight: 177.97583 | logP: 1.2854 |
| HBD: 0 | HBA: 5 | |
| #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 117 | A | 17.11 | - | Carbonate |  |
Binding Affinity |
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- |