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- BIRD-PRD_900103: thio-xylotetraose -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900103
StatusStatus: REF ONLY
Namethio-xylotetraose

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BIRD information

TypeOligosaccharide / Substrate analog
Details
  • oligosaccharide with S-glycosidic bond between monosaccharides
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C20H34O14S3 / Formula weight: 594.671
OthersType: saccharide
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC(SC3OCC(O)C(O)C3O)C(O)C4O
CACTVS 3.341O[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
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[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
OpenEye OEToolkits 1.5.0C1[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DHSTUGPKLPBXEA-SVRBUABSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04beta-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

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PDB entries

Showing all 1 items

PDB-3cui:
Cellulomonas fimi Xylanase/Cellulase Cex (Cf Xyn10A) in complex with sulfur substituted beta-1,4 xylotetraose

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