PRD_900103
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 anose |
| Formula: | C20 H34 O14 S3 |
| Fomular weight: | 594.671 |
| Component type: | saccharide |
| Polymer sequences: | 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 anose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4S,5R)-2-[(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]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)C4OCC(SC3OCC(O)C(O)C3O)C(O)C4O |
| 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](O)[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](O)[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)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)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H34O14S3/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)1 3(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | DHSTUGPKLPBXEA-SVRBUABSSA-N |
