Ligand |
||
 | ||
| Ligand Name: m-(N,N,N-trimethylammonio)trifluoroacetophe | ||
| Canonical SMILES: C[N+](C)(C)c1cccc(c1)C(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1 | ||
| HET Code: NAF | PubChem: 5492 | |
| DrugBank: - | ChEMBL: CHEMBL525622 | |
| Molecular Formula: C11H13F3NO+ | Mol. Weight: 232.09438 | logP: 2.6283 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 203 | A | 11.26 | - | Ketone |  |
Binding Affinity |
||
- |