BIRD-PRD_900095: hemithiocellodextrin

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900095
• Status: Status: REF ONLY
• Name: hemithiocellodextrin

BIRD information

• Type: Oligosaccharide / Substrate analog

Details

• oligosaccharide with S-glycosidic bond between monosaccharides

• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₃₀H₅₂O₂₃S₃ / Formula weight: 876.915

• Others: Type: saccharide

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: S(C2C(OC(OC1C(O)C(O)C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(SC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO
• CACTVS 3.370: OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH ]5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O

SMILES CANONICAL

• CACTVS 3.370: OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@ H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.7.6: 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S[C@@ H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)S)CO)CO)CO)CO)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23 )39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13- ,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1

InChIKey

• InChI 1.03: HQMKYAZGNUQLJB-QOFZSDLLSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyrano syl-(1->4)-1-thio-beta-D-glucopyranose
• OpenEye OEToolkits 1.7.6: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3 S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-sulfanyl-oxan-3-yl]oxy-4,5-bis(o xidanyl)oxan-3-yl]sulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-4fg4:
Crystal structure of Bacillus Subtilis expansin (EXLX1) in complex with hemithiocellodextrin