Ligand |
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| Ligand Name: D-fructose | ||
| Canonical SMILES: O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO | ||
| Standard InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 | ||
| HET Code: FRU | PubChem: 439709 | |
| DrugBank: - | ChEMBL: CHEMBL604608 | |
| Molecular Formula: C6H12O6 | Mol. Weight: 180.06339 | logP: -3.2198 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 110.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 139 | A | 59.24 | 6.22 | Hemiacetal |  |
Binding Affinity |
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