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- BIRD-PRD_900105: methyl pentopyranosyl-(1->4)-4-thiopentopyranosyl-(1->4)-4-thio-b... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900105
StatusStatus: REF ONLY
Namemethyl pentopyranosyl-(1->4)-4-thiopentopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)- 4-thio-alpha-D-xylopyranoside

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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: C26H44O17S4 / Formula weight: 756.877
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(OC)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C(O)C3O)C(O)C4O)C(O)C5O
CACTVS 3.341CO[CH]1OC[CH](S[CH]2OC[CH](S[CH]3OC[CH](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(CO1)SC2C(C(C(CO2)SC3C(C(C(CO3)SC4C(C(C(CO4)SC5C(C(C(CO5)O)O)O)O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1OC[C@@H](S[C@@H]2OC[C@@H](S[C@@H]3OC[C@@H](SC4OCC(SC5OCC(O)C(O)C5O)C(O)C4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H ](O)[C@H]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H](CO1)S[C@H]2[C@@H]([C@H]([C@@H](CO2)S[C@H]3[C@@H]([C@H]([C@@H](CO3)S[C@@H]4[C@H]([C@H]([C@H ](CO4)S[C@H]5[C@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C26H44O17S4/c1-38-22-17(33)13(29)8(3-39-22)44-24-19(35)15(31)10(5-41-24)46-26-21(37)16(32)11(6-43-26)47-25-20( 36)14(30)9(4-42-25)45-23-18(34)12(28)7(27)2-40-23/h7-37H,2-6H2,1H3/t7?,8-,9?,10-,11-,12?,13+,14?,15+,16+,17-,18?,19-,20? ,21-,22+,23?,24+,25?,26+/m1/s1

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InChIKey

InChI 1.03MQRAMLPDLLEUIE-FUWKBOSUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl pentopyranosyl-(1->4)-4-thiopentopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)- 4-thio-alpha-D-xylopyranoside
OpenEye OEToolkits 1.5.0(2S,3S,4S,5R)-2-[(3S,4R,5S,6R)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methoxy-oxan-3-yl]sul fanyl-4,5-dihydroxy-oxan-3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyl-4,5-dihydroxy-oxan-3-yl]sulfanyloxane-3,4,5-trio l

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PDB entries

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PDB-1xnk:
Beta-1,4-xylanase from Chaetomium thermophilum complexed with methyl thioxylopentoside

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