Ligand |
||
 | ||
| Ligand Name: 9-DEOXY-2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID | ||
| Canonical SMILES: C[C@@H](O)[C@@H](O)[C@@H]1O[C@@](F)([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C11H15F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-6,8-9,15,17H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,8-,9-,11+/m1/s1 | ||
| HET Code: 9T1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H15F2NO7 | Mol. Weight: 311.08167 | logP: -1.7108 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 133.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | TYR 405 | A | 15.1 | 20.11 | Alkyl Halide |  |
Binding Affinity |
||
- |