Ligand |
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| Ligand Name: 5-fluoro-N-acetyl-alpha-D-glucosamine | ||
| Canonical SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H]1O)[C@H](O)O[C@]1(F)CO | ||
| Standard InChI: InChI=1S/C8H14FNO6/c1-3(12)10-4-5(13)6(14)8(9,2-11)16-7(4)15/h4-7,11,13-15H,2H2,1H3,(H,10,12)/t4-,5-,6+,7-,8-/m1/s1 | ||
| HET Code: 0XY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H14FNO6 | Mol. Weight: 239.08052 | logP: -2.7804 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 119.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 248 | A | 52.59 | 7.94 | Hemiacetal |  |
Binding Affinity |
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