Ligand |
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| Ligand Name: Tabun | ||
| Canonical SMILES: CCO[P@@](=O)(C#N)N(C)C | ||
| Standard InChI: InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3/t10-/m0/s1 | ||
| HET Code: ATJ | PubChem: 12443193 | |
| DrugBank: - | ChEMBL: CHEMBL1097650 | |
| Molecular Formula: C5H11N2O2P | Mol. Weight: 162.05582 | logP: 1.25868 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 53.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 203 | A | 9.25 | - | Phosphoramidocyanidate |  |
Binding Affinity |
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- |