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- BIRD-PRD_900053: beta-cellobiose-6-phosphate -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900053
StatusStatus: REF ONLY
Namebeta-cellobiose-6-phosphate

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BIRD information

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

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Chemical information

Composition
Formula: C12H23O14P / Formula weight: 422.276
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 12.01C1(C(O)OC(C(C1O)OC2OC(C(C(C2O)O)O)COP(O)(O)=O)CO)O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,2 1,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

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InChIKey

InChI 1.03ITPHOIFCAFNCLL-QRZGKKJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy -3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-5oke:
Conservatively refined structure of Gan1D-E170Q, a catalytic mutant of a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with cellobiose-6-phosphate

PDB-5okg:
Non-conservatively refined structure of Gan1D-E170Q, a catalytic mutant of a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with cellobiose-6-phosphate

PDB-8b81:
The structure of Gan1D W433A in complex with cellobiose-6-phosphate

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