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

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Basic information

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

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Chemical information

Composition
Formula: C15H10F6N2O4 / Number of atoms: 37 / Formula weight: 396.241 / Formal charge: 0
Others

3w2u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ROU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W2U
History
Create componentDec 12, 2012
Initial releaseDec 11, 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)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
CACTVS 3.370OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)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(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)

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InChIKey

InChI 1.03STCWNIVPPBDNGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.65-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w2u:
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-193

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