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- ChemComp-5FX: 5-deoxy-5-fluoro-D-xylulose -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FX
NameName: 5-deoxy-5-fluoro-D-xylulose

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Chemical information

Composition
Formula: C5H9FO4 / Number of atoms: 19 / Formula weight: 152.121 / Formal charge: 0
Others

4b6t
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5FX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B6T
History
Create componentAug 14, 2012
Initial releaseNov 23, 2012
Modify descriptorSep 5, 2014
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 12.01O=C(CO)C(O)C(O)CF
CACTVS 3.385OCC(=O)[CH](O)[CH](O)CF
OpenEye OEToolkits 1.9.2C(C(C(C(=O)CO)O)O)F

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SMILES CANONICAL

CACTVS 3.385OCC(=O)[C@@H](O)[C@H](O)CF
OpenEye OEToolkits 1.9.2C([C@H]([C@@H](C(=O)CO)O)O)F

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InChI

InChI 1.03InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1

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InChIKey

InChI 1.03DZPAPJMTQBXJAM-WUJLRWPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-deoxy-5-fluoro-D-xylulose
OpenEye OEToolkits 1.9.2(3S,4S)-5-fluoranyl-1,3,4-tris(oxidanyl)pentan-2-one

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PDB entries

Showing all 1 items

PDB-4bc5:
Crystal structure of human D-xylulokinase in complex with inhibitor 5- deoxy-5-fluoro-D-xylulose

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