Ligand |
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| Ligand Name: Glucosyl epi-cyclophellitol | ||
| Canonical SMILES: OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)O[C@H]([C@H]2CO)[C@H](O)[C@@H](O)[C@H](O3)[C@H]23 | ||
| Standard InChI: InChI=1S/C13H22O10/c14-1-3-10(7(18)8(19)12-11(3)22-12)23-13-9(20)6(17)5(16)4(2-15)21-13/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+,13-/m1/s1 | ||
| HET Code: 5QP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H22O10 | Mol. Weight: 338.1213 | logP: -4.7172 |
| HBD: 7 | HBA: 10 | |
| #Rotatable Bonds: 4 | TPSA: 172.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 197 | A | 12.71 | 12.06 | Epoxide |  |
Binding Affinity |
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