Ligand |
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| Ligand Name: N-[(1S,2R,3R,4R,5R,6R)-3,4-dihydroxy-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-2,2,2-trifluoroacetamide | ||
| Canonical SMILES: OC[C@@H]([C@@H](O1)[C@@H]12)[C@@H](O)[C@H](O)[C@H]2NC(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C9H12F3NO5/c10-9(11,12)8(17)13-3-5(16)4(15)2(1-14)6-7(3)18-6/h2-7,14-16H,1H2,(H,13,17)/t2-,3-,4-,5-,6-,7+/m1/s1 | ||
| HET Code: H9J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H12F3NO5 | Mol. Weight: 271.06674 | logP: -1.8552 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 102.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 253 | A | 23.56 | 9.25 | Epoxide |  |
Binding Affinity |
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