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- ChemComp-JV4: 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: JV4
NameName: 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose
Synonyms: 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucose; 6-deoxy-6-fluoro-1-O-phosphono-D-glucose;

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Chemical information

Composition
Formula: C6H12FO8P / Number of atoms: 28 / Formula weight: 262.127 / Formal charge: 0
Others

6mlf

Type: D-saccharide / PDB classification: ATOMS / Three letter code: JV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MLF
History
Create componentSep 28, 2018
Initial releaseJul 31, 2019
Other modificationJul 3, 2020
Modify synonymsJul 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 12.01C1(C(C(OC(C1O)CF)OP(O)(=O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](CF)O[CH](O[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@H](O)[C@@H](CF)O[C@H](O[P](O)(O)=O)[C@@H]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)F

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InChI

InChI 1.03InChI=1S/C6H12FO8P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-6,8-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

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InChIKey

InChI 1.03ZDQPPJLAZOIPEN-VFUOTHLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose
OpenEye OEToolkits 2.0.6[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6mlf:
Crystal structure of X. citri phosphoglucomutase in complex with 6-fluoro glucose 1-phosphate

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