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- ChemComp-C0E: 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C0E
NameName: 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

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Chemical information

Composition
Formula: C12H8F2O4 / Number of atoms: 26 / Formula weight: 254.186 / Formal charge: 0
Others

2rhw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RHW
History
Create componentNov 7, 2007
Modify aromatic flagJun 4, 2011
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=C(c1ccc(F)cc1)\C=CC(/F)=C(/O)C(=O)O
CACTVS 3.341OC(=O)C(O)=C(F)C=CC(=O)c1ccc(F)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)\C(O)=C(\F)/C=C/C(=O)c1ccc(F)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)C=CC(=C(C(=O)O)O)F)F

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InChI

InChI 1.03InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

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InChIKey

InChI 1.03CPZFGNOKCMJZFO-BTHQEHEQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
OpenEye OEToolkits 1.5.03-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxo-hexa-2,4-dienoic acid

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PDB entries

Showing all 1 items

PDB-2rhw:
Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3,10-Di-Fluoro HOPDA

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