PRD_900104
Summary
| Name: | beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose |
| Formula: | C25 H42 O17 S4 |
| Fomular weight: | 742.851 |
| Component type: | saccharide |
| Polymer sequences: | TWY, TWY, TWY, TWY, XYP |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with S-glycosidic bond between monosaccharides |
| Program | Version | Name |
| ACDLabs | 10.04 | beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3- yl]sulfanyl-oxan-3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyloxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C(O)C3O)C(O)C4O)C(O)C5O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O) [C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.341 | O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](S[CH]5CO[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH ]2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H] ([C@H]4O)O)S[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)SC5COC(C(C5O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H42O17S4/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(1 8(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+ ,23+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | AFEUKIGCSANJHD-KUFDKHFESA-N |
