|
| Ligand ID | AVU |
| InChI | InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1 |
| InChIKey | GOCJJDZHXMDJEZ-WFCIOUKESA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)[CH]3O | | CACTVS 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)[C@@H]4O)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H](CO4)F)O)O)O)N | | OpenEye OEToolkits 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O)O)O)N | | ACDLabs 11.02 | FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
|
| Formula | C15 H22 F N5 O12 P2 |
| Name | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000037868312
|
| PDB chain | 3zwv Chain E Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
