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- BIRD-PRD_900040: 2-deoxy-2-fluoro-beta-cellotriose -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900040
StatusStatus: REF ONLY
Name2-deoxy-2-fluoro-beta-cellotriose

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BIRD information

TypeOligosaccharide / Substrate analog
Details
  • oligosaccharide
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C18H31FO15 / Formula weight: 506.428
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 10.04FC3C(O)C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(OC3O)CO
CACTVS 3.341OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](F)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)F)O)CO)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O) [C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[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)F)O)CO )CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31- 17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1

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InChIKey

InChI 1.03BZNXZJAUEMJQJB-QSCMNUSVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihy droxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 3 items

PDB-1h11:
2-DEOXY-2-FLURO-B-D-CELLOTRIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.08 ANGSTROM RESOLUTION

PDB-1qi2:
ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRAGONAL CRYSTAL FORM IN COMPLEX WITH 2',4'-DINITROPHENYL 2-DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE

PDB-6a3h:
2-DEOXY-2-FLURO-B-D-CELLOTRIOSYL/ENZYME INTERMEDIATE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARANS AT 1.6 ANGSTROM RESOLUTION

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