| PDB CCD ID: | BV6 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H25 N O12 S |
| InChI: | InChI=1S/C18H25NO12S/c20-5-9-11(22)13(24)14(25)18(31-9)32-16-12(23)10(6-21)30-17(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11-,12+,13+,14-,15+,16+,17-,18+/m1/s1 |
| InChIKey: | JHLJVHIWBCGKQZ-KZPLUMROSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)SC3C(C(C(C(O3)CO)O)O)O)O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)CO)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | | CACTVS 3.385 | OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1O | | CACTVS 3.385 | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O |
|
| Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol |
umich.edu