| PDB CCD ID: | CUX |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C19 H19 Cl N4 O5 |
| InChI: | InChI=1S/C19H19ClN4O5/c20-11-3-1-10(2-4-11)13(26)16-14(27)15(28)19(29-16)24-7-5-12-17(21-6-8-25)22-9-23-18(12)24/h1-5,7-9,13-16,19,26-28H,6H2,(H,21,22,23)/t13-,14+,15-,16-,19-/m1/s1 |
| InChIKey: | XDGPGIJAAMLWOB-PPLBCVRQSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl | | CACTVS 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34 | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl | | CACTVS 3.385 | O[CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncnc34 |
|
| Name: | 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal |
| ChEMBL: | CHEMBL4539373 |
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