Chemical Components in the PDB

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ROU : Summary

Code

ROU

One-letter code

X

Molecule name

5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Formula

C15 H10 F6 N2 O4

Formal charge

0

Molecular weight

396.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=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)

IUPAC InChI key

STCWNIVPPBDNGW-UHFFFAOYSA-N
ROU

wwPDB Information

Atom count

37 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-12

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned