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- ChemComp-TA7: 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: TA7
NameName: 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

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Chemical information

Composition
Formula: C11H9F3O3 / Number of atoms: 26 / Formula weight: 246.183 / Formal charge: 0
Others

3qsa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QSA
History
Create componentFeb 22, 2011
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 12.01FC(F)(F)C(=O)CC(=O)c1ccc(OC)cc1
CACTVS 3.370COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0COc1ccc(cc1)C(=O)CC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3

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InChIKey

InChI 1.03NNEIYSHJFCLFES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
OpenEye OEToolkits 1.7.04,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

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PDB entries

Showing all 2 items

PDB-3qsa:
Anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis (complex with inhibitor TAMU-A7)

PDB-4ztv:
Non-anthranilate-like inhibitor (TAMU-A7) complexed with anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis in absence of PRPP

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