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| Ligand ID | RK3 |
| InChI | InChI=1S/C17H21N5O13P2/c23-10-7-3-30-36(26,27)35-37(28,29)31-4-8-13(34-17(33-7)11(10)24)12(25)16(32-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-25H,3-4H2,(H,26,27)(H,28,29)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1 |
| InChIKey | LFJBQYHLOPJAJZ-DLFWLGJNSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cn2cnc3c(c2n1)ncn3C4C(C5C(O4)COP(=O)(OP(=O)(OCC6C(C(C(O6)O5)O)O)O)O)O | | CACTVS 3.385 | O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O2)n4cnc5c6nccn6cnc45 | | OpenEye OEToolkits 2.0.7 | c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(OP(=O)(OC[C@@H]6[C@H]([C@H]([C@@H](O6)O5)O)O)O)O)O | | CACTVS 3.385 | O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O2)n4cnc5c6nccn6cnc45 |
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| Formula | C17 H21 N5 O13 P2 |
| Name | (1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol;
1''-3'gc(etheno)ADPR |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8btp Chain H Residue 500
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