Ligand |
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| Ligand Name: A-230 nerve agent | ||
| Canonical SMILES: CCN(CC)C(\C)=N\[P@@](C)(F)=O | ||
| Standard InChI: InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m1/s1 | ||
| HET Code: L2Y | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H16FN2OP | Mol. Weight: 194.09843 | logP: 2.539 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 32.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 203 | A | 9.95 | - | Phosphoramidohalogenate |  |
Binding Affinity |
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- |