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| Ligand ID | 1QD |
| InChI | InChI=1S/C24H27IN6O13P2/c25-13-3-1-2-11-6-30(5-4-12(11)13)23-19(34)17(32)14(42-23)7-40-45(36,37)44-46(38,39)41-8-15-18(33)20(35)24(43-15)31-10-29-16-21(26)27-9-28-22(16)31/h1-6,9-10,14-15,17-20,23-24,32-35H,7-8H2,(H3-,26,27,28,36,37,38,39)/p+1/t14-,15-,17-,18-,19-,20-,23-,24-/m1/s1 |
| InChIKey | XFPQIWOCIZLCML-PAXFUWABSA-O |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | Ic1cccc2c[n+](ccc21)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6c(I)cccc6c5)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.7 | c1cc2c[n+](ccc2c(c1)I)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O | | OpenEye OEToolkits 2.0.7 | c1cc2c[n+](ccc2c(c1)I)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc6c(I)cccc6c5)[CH](O)[CH]3O |
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| Formula | C24 H28 I N6 O13 P2 |
| Name | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7nag Chain B Residue 801
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