Ligand |
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| Ligand Name: 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE | ||
| Canonical SMILES: C1O[C@H]1CO[C@H]2[C@H](O)[C@@H](O)[C@@H](CO2)O | ||
| Standard InChI: InChI=1S/C8H14O6/c9-5-3-14-8(7(11)6(5)10)13-2-4-1-12-4/h4-11H,1-3H2/t4-,5-,6+,7-,8-/m1/s1 | ||
| HET Code: C3X | PubChem: 5287868 | |
| DrugBank: - | ChEMBL: CHEMBL1231593 | |
| Molecular Formula: C8H14O6 | Mol. Weight: 206.07904 | logP: -2.1592 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 91.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 86 | B | 16.91 | 7.52 | Epoxide |  |
Binding Affinity |
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