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| Ligand ID | FGO |
| InChI | InChI=1S/C22H28N7O13P/c23-20-26-16-13(17(33)27-20)24-7-29(16)18-9-4-22(35,36)3-8(9)11(41-18)6-39-43(37,38)42-15-10(5-30)40-19(14(15)32)28-2-1-12(31)25-21(28)34/h1-2,7-11,14-15,18-19,30,32,35-36H,3-6H2,(H,37,38)(H,25,31,34)(H3,23,26,27,33)/t8-,9+,10+,11+,14+,15+,18+,19+/m0/s1 |
| InChIKey | UMWHQRFZYGKEGD-MIHJLMQYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1nc2c(n1C3C4CC(CC4C(O3)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)(O)O)N=C(NC2=O)N | | OpenEye OEToolkits 2.0.7 | c1nc2c(n1[C@H]3[C@@H]4CC(C[C@@H]4[C@H](O3)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)(O)O)N=C(NC2=O)N | | CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO)N5C=CC(=O)NC5=O)[CH]6CC(O)(O)C[CH]36 | | CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@H]6CC(O)(O)C[C@@H]36 |
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| Formula | C22 H28 N7 O13 P |
| Name | [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7c0f Chain A Residue 520
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[View ligand structure]
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