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- ChemComp-B9D: 5-fluoro-alpha-L-idopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: B9D
NameName: 5-fluoro-alpha-L-idopyranose
Synonyms: (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 5-fluoro-alpha-L-idose; 5-fluoro-L-idose;

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Chemical information

Composition
Formula: C6H11FO6 / Number of atoms: 24 / Formula weight: 198.146 / Formal charge: 0
Others

3ij7

Type: L-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: B9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IJ7
History
Create componentAug 18, 2009
Modify descriptorJun 4, 2011
Other modificationDec 21, 2012
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 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 12.01FC1(OC(O)C(O)C(O)C1O)CO
CACTVS 3.370OC[C]1(F)O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1(C(C(C(C(O1)O)O)O)O)F)O

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SMILES CANONICAL

CACTVS 3.370OC[C@]1(F)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6C([C@]1([C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)F)O

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InChI

InChI 1.03InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6+/m1/s1

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InChIKey

InChI 1.03YQZCKDSOGGIGPL-DVKNGEFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5S,6R)-6-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol (non-preferred name)
OpenEye OEToolkits 1.7.6(2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

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PDB entries

Showing all 4 items

PDB-3ij8:
Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase

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

PDB-5aeg:
A bacterial protein structure in glycoside hydrolase family 31.

PDB-5jov:
Bacteroides ovatus Xyloglucan PUL GH31 with bound 5FIdoF

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