Ligand |
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| Ligand Name: 3,4-Epoxybutyl beta-D-Cellobioside | ||
| Canonical SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]2[C@@H](CO)O[C@H]([C@H](O)[C@H]2O)OCC[C@H]3CO3 | ||
| Standard InChI: InChI=1S/C17H30O11/c18-4-10-8(3-9-13(21)15(23)14(22)11(5-19)27-9)12(20)16(24)17(28-10)25-2-1-7-6-26-7/h7-24H,1-6H2/t7-,8+,9-,10+,11+,12-,13-,14+,15+,16+,17+/m0/s1 | ||
| HET Code: IN1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H30O11 | Mol. Weight: 410.1788 | logP: -3.9204 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 8 | TPSA: 181.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 197 | A | 4.91 | - | Epoxide |  |
Binding Affinity |
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