Ligand |
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| Ligand Name: [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM | ||
| HET ID: CDC | PubChem: 11583971, 13804, 76963096 | |
| DrugBank: DB04290 | ChEMBL: CHEMBL1231700 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N | ||
| Standard InChI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1 | ||
| Molecular Formula: C14H26N4O11P2 | Mol. Weight: 488.32397 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: -0.5791 |
| HBD: 4 | HBA: 14 | TPSA: 235.34 |
| #Bonds: 36 | #Rotatable Bonds: 10 | Shape Complexity: 0.71428573 |
| Stereocomplexity: 0.42857143 | Ligand Type: Small Molecule | |
Binding Affinity |
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