Ligand |
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| Ligand Name: 3,4‐epoxybutyl‐beta‐D‐xyloside | ||
| Canonical SMILES: O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)OCC[C@@H]2CO2 | ||
| Standard InChI: InChI=1S/C9H16O6/c10-6-4-15-9(8(12)7(6)11)13-2-1-5-3-14-5/h5-12H,1-4H2/t5-,6-,7+,8-,9-/m1/s1 | ||
| HET Code: 07E | PubChem: 5287871 | |
| DrugBank: - | ChEMBL: CHEMBL1231611 | |
| Molecular Formula: C9H16O6 | Mol. Weight: 220.09468 | logP: -1.7691 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 91.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 177 | B | 26.37 | 9.32 | Epoxide |  |
Binding Affinity |
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