Chemical Components in the PDB

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W74 : Summary

Code

W74

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H11 F3 N2 O5

Formal charge

0

Molecular weight

344.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(OC(F)(F)F)cc2
SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)OC(F)(F)F
Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)OC(F)(F)F

IUPAC InChI

InChI=1S/C14H11F3N2O5/c15-14(16,17)24-8-4-1-7(2-5-8)3-6-9-10(12(21)22)18-13(23)19-11(9)20/h1-2,4-5H,3,6H2,(H,21,22)(H2,18,19,20,23)

IUPAC InChI key

OMXOEMCOOCDBTO-UHFFFAOYSA-N
W74

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-11

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned