Chemical Components in the PDB

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W7O : Summary

Code

W7O

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H12 N2 O6

Formal charge

0

Molecular weight

304.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(C(=O)O)c2
SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22)

IUPAC InChI key

NEPNOJKMVGCINS-UHFFFAOYSA-N
W7O

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-13

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned