Ligand |
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| Ligand Name: 9‐benzoyl‐3‐fluoro‐N‐acetylneuraminic acid | ||
| Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccccc1)C(O)=O | ||
| Standard InChI: InChI=1S/C18H23FN2O9/c1-8(22)21-11-13(25)15(19)18(29,17(27)28)30-14(11)12(24)10(23)7-20-16(26)9-5-3-2-4-6-9/h2-6,10-15,23-25,29H,7H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t10-,11-,12-,13-,14-,15-,18+/m1/s1 | ||
| HET Code: BFN | PubChem: 24779682 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H23FN2O9 | Mol. Weight: 430.13876 | logP: -2.4861 |
| HBD: 7 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 185.65 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | TYR 342 | A | 20.84 | 19.61 | Carboxylic Acid |  |
Binding Affinity |
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