Ligand |
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| Ligand Name: 2,3-difluoro-N-acetylneuramic acid | ||
| Canonical SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@@H](O)CO)C(O)=O | ||
| Standard InChI: InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6+,7-,8+,9+,11+/m0/s1 | ||
| HET Code: FSI | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H17F2NO8 | Mol. Weight: 329.09222 | logP: -2.9466 |
| HBD: 6 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 156.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | TYR 530 | A | 21.25 | 19.44 | Alkyl Halide |  |
Binding Affinity |
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