Ligand |
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| Ligand Name: (3S,5R,7R,8S)-5,7,8-Trihydroxy-1-oxaspiro[2.5]octane-5-carboxylic acid | ||
| Canonical SMILES: O[C@@H]1C[C@@](O)(C[C@]2(CO2)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C8H12O6/c9-4-1-7(13,6(11)12)2-8(3-14-8)5(4)10/h4-5,9-10,13H,1-3H2,(H,11,12)/t4-,5+,7-,8+/m1/s1 | ||
| HET Code: WPL | PubChem: 101889489 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H12O6 | Mol. Weight: 204.06339 | logP: -1.9133 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 110.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | LYS 170 | B | 10.85 | - | Epoxide |  |
Binding Affinity |
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