Ligand |
||
 | ||
| Ligand Name: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | ||
| HET ID: YDZ | PubChem: 138753371 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=S)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)OC | ||
| Standard InChI: InChI=1S/C22H31N10O16P3S/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)21-15(42-2)13(34)9(46-21)4-44-50(39,40)48-51(41,52)47-49(37,38)43-3-8-12(33)14(35)20(45-8)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,52)/p+1 | ||
| Molecular Formula: C22H32N10O16P3S+ | Mol. Weight: 817.53314 | Heavy Atoms: 52 |
| Charge: 1 | Is Chiral: True | logP: -1.2571 |
| HBD: 9 | HBA: 25 | TPSA: 431.85 |
| #Bonds: 57 | #Rotatable Bonds: 13 | Shape Complexity: 0.54545456 |
| Stereocomplexity: 0.5 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |