Structure of PDB 1pr6 Chain A Binding Site BS02 |
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| Ligand ID | XYA |
| InChI | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1 |
| InChIKey | OIRDTQYFTABQOQ-GAWUUDPSSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O | | ACDLabs 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N |
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| Formula | C10 H13 N5 O4 |
| Name | 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL;
9-BETA-D-XYLOFURANOSYL-ADENINE |
| ChEMBL | CHEMBL1236872 |
| DrugBank | DB03528 |
| ZINC | ZINC000003978049
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| PDB chain | 1pr6 Chain A Residue 1245
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