| PDB CCD ID: | XG5 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C20 H26 N8 O6 |
| InChI: | InChI=1S/C20H26N8O6/c21-26-25-12-1-2-15(16(7-12)28(33)34)23-5-3-13-8-22-9-14(24-13)4-6-27-10-18(30)20(32)19(31)17(27)11-29/h1-2,7-9,17-20,23,29-32H,3-6,10-11H2/t17-,18+,19-,20-/m1/s1 |
| InChIKey: | VRDSVTXDIGQKQB-IYWMVGAKSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)CCN3CC(C(C(C3CO)O)O)O | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)CCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O | | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2cncc(CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2 | | ACDLabs 12.01 | [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCc1cncc(CCN2CC(O)C(O)C(O)C2CO)n1 | | CACTVS 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2 |
|
| Name: | (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol |
