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- ChemComp-GRX: (1R)-1,5-anhydro-1-[(S)-fluoro(phosphono)methyl]-D-glucitol -

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Basic information

EntryDatabase: PDB chemical components / ID: GRX
NameName: (1R)-1,5-anhydro-1-[(S)-fluoro(phosphono)methyl]-D-glucitol
Synonyms: (S)-1-beta-phosphonofluoromethylene-1-deoxy-D-glucopyranose

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Chemical information

Composition
Formula: C7H14FO8P / Number of atoms: 31 / Formula weight: 276.153 / Formal charge: 0
Others

4c4s

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GRX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C4S
History
Create componentSep 9, 2013
Initial releaseJul 16, 2014
Modify descriptorSep 5, 2014
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 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=P(O)(O)C(F)C1OC(C(O)C(O)C1O)CO
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](F)[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(C1C(C(C(C(O1)C(F)P(=O)(O)O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C7H14FO8P/c8-7(17(13,14)15)6-5(12)4(11)3(10)2(1-9)16-6/h2-7,9-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6-,7+/m1/s1

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InChIKey

InChI 1.03BUPRWODHUABASJ-GEGSFZHJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1,5-anhydro-1-[(S)-fluoro(phosphono)methyl]-D-glucitol
OpenEye OEToolkits 1.9.2[(S)-fluoranyl-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-4c4s:
Structure of beta-phosphoglucomutase in complex with an alpha- fluorophosphonate analogue of beta-glucose-1-phosphate and magnesium trifluoride

PDB-4c4t:
Structure of beta-phosphoglucomutase in complex with a phosphonate analogue of beta-glucose-1-phosphate and aluminium tetrafluoride

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