Ligand |
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| Ligand Name: 4-Oxo-N,N,N-Trimethylpentanaminium | ||
| Canonical SMILES: CC(=O)CCC[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1 | ||
| HET Code: CCD | PubChem: 91420 | |
| DrugBank: - | ChEMBL: CHEMBL136916 | |
| Molecular Formula: C8H18NO+ | Mol. Weight: 144.13829 | logP: 1.0618 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 4 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 200 | B | 7.16 | - | Ketone |  |
Binding Affinity |
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- |