Ligand |
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| Ligand Name: 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE | ||
| Canonical SMILES: C1O[C@@H]1CCCO[C@H]2[C@H](O)[C@@H](O)[C@@H](CO2)O | ||
| Standard InChI: InChI=1S/C10H18O6/c11-7-5-16-10(9(13)8(7)12)14-3-1-2-6-4-15-6/h6-13H,1-5H2/t6-,7-,8+,9-,10-/m1/s1 | ||
| HET Code: C5X | PubChem: 5287872 | |
| DrugBank: - | ChEMBL: CHEMBL1231616 | |
| Molecular Formula: C10H18O6 | Mol. Weight: 234.11034 | logP: -1.379 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 91.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 86 | B | 13.87 | 8.51 | Epoxide |  |
Binding Affinity |
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