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- ChemComp-TGD: 1-deoxy-D-tagatose -

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Basic information

EntryDatabase: PDB chemical components / ID: TGD
NameName: 1-deoxy-D-tagatose

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Chemical information

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

4ytq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TGD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YTQ
History
Create componentMar 26, 2015
Initial releaseMar 23, 2016
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(=O)C(O)C(O)C(CO)O
CACTVS 3.385CC(=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.9.2CC(=O)C(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO
OpenEye OEToolkits 1.9.2CC(=O)[C@H]([C@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+/m1/s1

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InChIKey

InChI 1.03IXDZFGATLNCIOI-PBXRRBTRSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-D-tagatose
OpenEye OEToolkits 1.9.2(3S,4S,5R)-3,4,5,6-tetrakis(oxidanyl)hexan-2-one

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PDB entries

Showing all 1 items

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

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