Ligand |
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| Ligand Name: (2S,3R,4S,5R)-2-{[(1R,3R,4R,5R,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxane-3,4,5-triol | ||
| Canonical SMILES: O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)O[C@H](C[C@@H](O2)[C@@H]23)[C@H](O)[C@H]3O | ||
| Standard InChI: InChI=1S/C11H18O8/c12-3-2-17-11(9(16)6(3)13)19-4-1-5-10(18-5)8(15)7(4)14/h3-16H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10-,11+/m1/s1 | ||
| HET Code: HQ8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H18O8 | Mol. Weight: 278.10016 | logP: -3.2965 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 2 | TPSA: 132.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 260 | B | 16.35 | 8.09 | Epoxide |  |
Binding Affinity |
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