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- ChemComp-SG3: [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-YL]PHOSPHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: SG3
NameName: [(1E,3R,4S)-4-fluoro-3,5-dihydroxy-4-methylpent-1-en-1-yl]phosphonic acid

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Chemical information

Composition
Formula: C6H12FO5P / Number of atoms: 25 / Formula weight: 214.129 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SG3 / Ideal coordinates details: Corina V3.40
History
Create componentJun 11, 2007
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)/C=C/C(O)C(F)(C)CO
CACTVS 3.341C[C](F)(CO)[CH](O)C=C[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(CO)(C(C=CP(=O)(O)O)O)F

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SMILES CANONICAL

CACTVS 3.341C[C@](F)(CO)[C@H](O)/C=C/[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H](C=CP(=O)(O)O)O)F

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InChI

InChI 1.03InChI=1S/C6H12FO5P/c1-6(7,4-8)5(9)2-3-13(10,11)12/h2-3,5,8-9H,4H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1

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InChIKey

InChI 1.03FDKJTMXXMPIUAL-RITPCOANSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1E,3R,4S)-4-fluoro-3,5-dihydroxy-4-methylpent-1-en-1-yl]phosphonic acid
OpenEye OEToolkits 1.5.0[(3R,4S)-4-fluoro-3,5-dihydroxy-4-methyl-pent-1-enyl]phosphonic acid

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PDB entries

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PDB-2v34:
IspE in complex with cytidine and ligand

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