| PDB CCD ID: | UIO |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C26 H38 N6 O7 |
| InChI: | InChI=1S/C26H38N6O7/c33-17-22-24(35)25(36)23(34)16-31(22)10-4-2-1-3-8-27-20-6-5-18(15-21(20)32(37)38)19-7-9-28-26(29-19)30-11-13-39-14-12-30/h5-7,9,15,22-25,27,33-36H,1-4,8,10-14,16-17H2/t22-,23+,24-,25-/m1/s1 |
| InChIKey: | IKJZFVDMSJZYQQ-ZFFYZDHPSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccnc(n2)N3CCOCC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O | | CACTVS 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4 | | ACDLabs 12.01 | OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(ncc1)N1CCOCC1 | | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)c3ccnc(n3)N4CCOCC4 |
|
| Name: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol |
