Ligand |
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| Ligand Name: 7-DEOXYGENATED 2,3-DIFLUORO-N-ACETYLNEURAMINIC ACID | ||
| Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1C[C@H](O)CO)C(O)=O | ||
| Standard InChI: InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1 | ||
| HET Code: 9SJ | PubChem: 132275069 | |
| DrugBank: - | ChEMBL: CHEMBL4127125 | |
| Molecular Formula: C11H17F2NO7 | Mol. Weight: 313.09732 | logP: -1.9174 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 136.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | TYR 405 | A | 14.55 | 20.3 | Alkyl Halide |  |
Binding Affinity |
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