Ligand |
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| Ligand Name: (3S,7R,8S)-7,8-dihydroxy-1-oxaspiro[2.5]octane-5-carboxylic acid | ||
| Canonical SMILES: O[C@@H]1C[C@H](C[C@]2(CO2)[C@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C8H12O5/c9-5-1-4(7(11)12)2-8(3-13-8)6(5)10/h4-6,9-10H,1-3H2,(H,11,12)/t4-,5-,6+,8+/m1/s1 | ||
| HET Code: FQZ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H12O5 | Mol. Weight: 188.06847 | logP: -1.0282 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 90.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | LYS 170 | A | 8.27 | 5.06 | Epoxide |  |
Binding Affinity |
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