PRD_900097
Summary
| Name: | 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOP YRANOSE |
| Formula: | C18 H32 O12 S4 |
| Fomular weight: | 568.699 |
| Component type: | saccharide |
| Polymer sequences: | SSG, SGC, SGC |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with S-glycosidic bond between monosaccharides |
| Program | Version | Name |
| ACDLabs | 10.04 | 4-thio-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-1,4-dithio-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyl-oxan-3-yl]sulfanyl- 4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyl-oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(C1C(OC(S)C(O)C1O)CO)C3OC(C(SC2OC(CO)C(S)C(O)C2O)C(O)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](S)O[C@@H]3CO)[C@H](O)[C@@H](O)[ C@@H]1S |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)S[CH]3[CH](O)[CH](O)[CH](S)O[CH]3CO)[CH](O)[CH](O)[CH]1S |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)S[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S)CO) CO)O)O)S)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)SC3C(OC(C(C3O)O)S)CO)CO)O)O)S)O |
| InChI | InChI | 1.03 | InChI=1S/C18H32O12S4/c19-1-4-13(31)7(22)11(26)17(29-4)34-15-6(3-21)30-18(12(27)9(15)24)33-14-5(2-20)28-16(32)10(25)8(14 )23/h4-27,31-32H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | WBVXJPVNEKGLBK-FBMSAYSMSA-N |
