Ligand |
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| Ligand Name: (1S,2S,3S)-6-[(2,4-dinitrophenoxy)methyl]-3-fluorocyclohex-5-ene-1,2,4-triol | ||
| Canonical SMILES: F[C@@H]1[C@@H](O)[C@@H](O)C(=C[C@@H]1O)COc2ccc([N+]([O-])=O)cc2[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C13H13FN2O8/c14-11-9(17)3-6(12(18)13(11)19)5-24-10-2-1-7(15(20)21)4-8(10)16(22)23/h1-4,9,11-13,17-19H,5H2/t9-,11-,12-,13+/m0/s1 | ||
| HET Code: FEK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H13FN2O8 | Mol. Weight: 344.06558 | logP: 0.2426 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 156.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 327 | A | 14.24 | 8.18 | Allyl Vinyl Ether |  |
Binding Affinity |
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