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- ChemComp-WRO: 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: WRO
NameName: 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

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Chemical information

Composition
Formula: C14H11F3N2O4 / Number of atoms: 34 / Formula weight: 328.243 / Formal charge: 0
Others

3w1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WRO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W1T
History
Create componentNov 27, 2012
Initial releaseNov 27, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F
CACTVS 3.370OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)

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InChIKey

InChI 1.03KJPHDCMBIHOWFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.62,4-bis(oxidanylidene)-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w1t:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-095

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