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| Ligand ID | H9D |
| InChI | InChI=1S/C22H29N11O7/c23-17-11-19(28-5-26-17)32(7-30-11)21-15(37)13(35)9(39-21)3-24-1-2-25-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)10(4-34)40-22/h5-10,13-16,21-22,24,34-38H,1-4H2,(H2,23,26,28)(H,25,27,29) |
| InChIKey | KXVQIOSAWUIUMH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCNc4c5c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)O)O)N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCNc4ncnc5n(cnc45)[C@@H]6O[C@@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCNc4c5c(ncn4)n(cn5)[C@H]6[C@@H]([C@@H]([C@@H](O6)CO)O)O)O)O)N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCNc4ncnc5n(cnc45)[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O |
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| Formula | C22 H29 N11 O7 |
| Name | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pw9 Chain A Residue 601
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