Ligand |
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| Ligand Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate | ||
| HET ID: ENQ | PubChem: 137349267 | |
| DrugBank: - | ChEMBL: CHEMBL1232527 | |
| Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[n+]1c2[nH]cc1 | ||
| Standard InChI: InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 | ||
| Molecular Formula: C17H22N5O14P2- | Mol. Weight: 582.3292 | Heavy Atoms: 38 |
| Charge: -1 | Is Chiral: True | logP: -2.3167 |
| HBD: 6 | HBA: 17 | TPSA: 297.78 |
| #Bonds: 51 | #Rotatable Bonds: 9 | Shape Complexity: 0.5882353 |
| Stereocomplexity: 0.5882353 | Ligand Type: Small Molecule | |
Binding Affinity |
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