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- ChemComp-IFP: 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: IFP
NameName: 2-trifluoromethyl-5-methylene-5H-pyrimidin-4-ylideneamine
Synonyms: 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE

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Chemical information

Composition
Formula: C6H4F3N3 / Number of atoms: 16 / Formula weight: 175.111 / Formal charge: 0
Others

1g6c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFP / Model coordinates PDB-ID: 1G6C
History
Create componentNov 15, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04FC(F)(F)C=1N=CC(=C)/C(=[N@H])N=1
CACTVS 3.341FC(F)(F)C1=NC(=N)C(=C)C=N1
OpenEye OEToolkits 1.5.0C=C1C=NC(=NC1=N)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)C1=NC(=N)C(=C)C=N1
OpenEye OEToolkits 1.5.0C=C1C=NC(=NC1=N)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2

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InChIKey

InChI 1.03YKFRUALXTUDSBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine
OpenEye OEToolkits 1.5.05-methylidene-2-(trifluoromethyl)pyrimidin-4-imine

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PDB entries

Showing all 3 items

PDB-1g6c:
THIAMIN PHOSPHATE SYNTHASE

PDB-3nm1:
The Crystal Structure of Candida glabrata THI6, a Bifunctional Enzyme involved in Thiamin Biosyhthesis of Eukaryotes

PDB-3o15:
Crystal Structure of Bacillus subtilis Thiamin Phosphate Synthase Complexed with a Carboxylated Thiazole Phosphate

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