Chemical Components in the PDB

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QRO : Summary

Code

QRO

One-letter code

X

Molecule name

5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Systematic names

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

Formula

C13 H10 F2 N2 O4

Formal charge

0

Molecular weight

296.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(F)c2
SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F
Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F)F

IUPAC InChI

InChI=1S/C13H10F2N2O4/c14-8-4-2-6(5-9(8)15)1-3-7-10(12(19)20)16-13(21)17-11(7)18/h2,4-5H,1,3H2,(H,19,20)(H2,16,17,18,21)

IUPAC InChI key

KTXYBNZQKHWXBC-UHFFFAOYSA-N
QRO

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-29

Last modified at

2013-11-29

Status

Released

Obsoleted

Not Assigned