Ligand |
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| Ligand Name: 5-Fluoro-N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate | ||
| Canonical SMILES: ONc1nc(=O)n(cc1F)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 | ||
| Standard InChI: InChI=1S/C9H13FN3O8P/c10-4-2-13(9(15)11-8(4)12-16)7-1-5(14)6(21-7)3-20-22(17,18)19/h2,5-7,14,16H,1,3H2,(H,11,12,15)(H2,17,18,19)/t5-,6+,7+/m0/s1 | ||
| HET Code: 7K8 | PubChem: 3035987 | |
| DrugBank: - | ChEMBL: CHEMBL1161226 | |
| Molecular Formula: C9H13FN3O8P | Mol. Weight: 341.04242 | logP: -1.0588 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 163.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 189 | A | 31.74 | 14.24 | Aryl Halide |  |
Binding Affinity |
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