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- ChemComp-TGR: 1-deoxy-alpha-D-xylo-hex-3-ulofuranose -

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Basic information

EntryDatabase: PDB chemical components / ID: TGR
NameName: 1-deoxy-alpha-D-xylo-hex-3-ulofuranose
Synonyms: 1-deoxy 3-keto D-galactitol(Furanose form); 1-deoxy-alpha-D-xylo-hex-3-ulose; 1-deoxy-D-xylo-hex-3-ulose;

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Chemical information

Composition
Formula: C6H12O5 / Number of atoms: 23 / Formula weight: 164.156 / Formal charge: 0
Others

4yts

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: TGR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTS
History
Create componentMar 27, 2015
Initial releaseMar 23, 2016
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
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 12.01CC(C1(OCC(C1O)O)O)O
CACTVS 3.385C[CH](O)[C]1(O)OC[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CC(C1(C(C(CO1)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)[C@]1(O)OC[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2C[C@@H]([C@]1([C@H]([C@@H](CO1)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H12O5/c1-3(7)6(10)5(9)4(8)2-11-6/h3-5,7-10H,2H2,1H3/t3-,4+,5-,6-/m0/s1

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InChIKey

InChI 1.03ZCEUQVBSRPIKHS-FSIIMWSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-alpha-D-xylo-hex-3-ulofuranose
OpenEye OEToolkits 1.9.2(2S,3S,4R)-2-[(1S)-1-oxidanylethyl]oxolane-2,3,4-triol

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PDB entries

Showing all 1 items

PDB-4yts:
Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex with 1-deoxy 3-keto D-galactitol

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