Ligand |
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| Ligand Name: A-232 nerve agent | ||
| Canonical SMILES: CCN(CC)/C(C)=N/[P@](=O)(F)OC | ||
| Standard InChI: InChI=1S/C7H16FN2O2P/c1-5-10(6-2)7(3)9-13(8,11)12-4/h5-6H2,1-4H3/b9-7+/t13-/m0/s1 | ||
| HET Code: L0S | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H16FN2O2P | Mol. Weight: 210.09334 | logP: 2.4706 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 41.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 203 | B | 12.32 | - | Phosphoramidohalogenate |  |
Binding Affinity |
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