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- ChemComp-A26: (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: A26
NameName: (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Synonyms: ANTIPROLIFERATIVE AGENT A771726

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Chemical information

Composition
Formula: C12H9F3N2O2 / Number of atoms: 28 / Formula weight: 270.207 / Formal charge: 0
Others

1d3h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1D3H
History
Create componentOct 1, 1999
Modify descriptorJun 4, 2011
Other modificationJul 10, 2012
Modify synonymsMar 1, 2021
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=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C
CACTVS 3.370CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.7.6C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O

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InChI

InChI 1.03InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

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InChIKey

InChI 1.03UTNUDOFZCWSZMS-YFHOEESVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
OpenEye OEToolkits 1.7.6(Z)-2-cyano-3-oxidanyl-N-[4-(trifluoromethyl)phenyl]but-2-enamide

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PDB entries

Showing all 2 items

PDB-1d3h:
HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH ANTIPROLIFERATIVE AGENT A771726

PDB-1tv5:
Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor

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