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- ChemComp-E2N: 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2N
NameName: 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C13H11F3N2O4 / Number of atoms: 33 / Formula weight: 316.233 / Formal charge: 0
Others

6fq9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FQ9
History
Create componentFeb 14, 2018
Initial releaseDec 19, 2018
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

CACTVS 3.385Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)

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InChIKey

InChI 1.03ZOSMQYUVHWSYCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6i4b:
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with 3-Hydroxy-1-methyl-5-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazole-4-carboxylic acid

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