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| Ligand ID | YDZ |
| 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/t8-,9-,12-,13-,14-,15-,20-,21-,51+/m1/s1 |
| InChIKey | LVAVASOWNAXXPY-KVLYALRXSA-O |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)S)O)OC | | CACTVS 3.385 | CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56 | | OpenEye OEToolkits 2.0.6 | C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)OC | | CACTVS 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56 |
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| Formula | C22 H32 N10 O16 P3 S |
| 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 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5m84 Chain B Residue 300
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[View ligand structure]
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