Ligand |
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| Ligand Name: (E)-3-deoxy-3-(fluoromethylidene)-D-glucose | ||
| Canonical SMILES: OC[C@@H](O)[C@@H](O)C(=C/F)\[C@@H](O)C=O | ||
| Standard InChI: InChI=1S/C7H11FO5/c8-1-4(5(11)2-9)7(13)6(12)3-10/h1-2,5-7,10-13H,3H2/b4-1-/t5-,6+,7-/m0/s1 | ||
| HET Code: DFR | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H11FO5 | Mol. Weight: 194.05905 | logP: -1.8863 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 97.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 54 | A | None | 2.29 | Vinyl Halide |  |
Binding Affinity |
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