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- ChemComp-AFR: alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride -

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Basic information

EntryDatabase: PDB chemical components / ID: AFR
NameName: alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride
Synonyms: 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE; alpha-D-threo-hexo-2,5-diulo-5,1-syl fluoride; D-threo-hexo-2,5-diulo-5,1-syl

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Chemical information

Composition
Formula: C6H9FO5 / Number of atoms: 21 / Formula weight: 180.131 / Formal charge: 0
Others

4amx

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: AFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AMX
History
Create componentMar 14, 2012
Other modificationMar 14, 2012
Initial releaseMar 27, 2013
Modify descriptorSep 5, 2014
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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 12.01O=C1C(O)C(O)C(F)(OC1)CO
CACTVS 3.385OC[C]1(F)OCC(=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2C1C(=O)C(C(C(O1)(CO)F)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@]1(F)OCC(=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2C1C(=O)[C@H]([C@@H]([C@](O1)(CO)F)O)O

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InChI

InChI 1.03InChI=1S/C6H9FO5/c7-6(2-8)5(11)4(10)3(9)1-12-6/h4-5,8,10-11H,1-2H2/t4-,5+,6-/m1/s1

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InChIKey

InChI 1.03VCJAHEOIRFFLTQ-NGJCXOISSA-N

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SYSTEMATIC NAME

ACDLabs 12.01alpha-D-threo-hexo-2,5-diulo-5,1-pyranosyl fluoride
OpenEye OEToolkits 1.9.2(4S,5S,6S)-6-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-one

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PDB entries

Showing all 1 items

PDB-4amx:
CRYSTAL STRUCTURE OF THE GRACILARIOPSIS LEMANEIFORMIS ALPHA-1,4- GLUCAN LYASE Covalent Intermediate Complex with 5-fluoro-glucosyl- fluoride

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