Chemical Components in the PDB

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W76 : Summary

Code

W76

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H14 N2 O5

Formal charge

0

Molecular weight

290.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2
SMILES CACTVS 3.370 COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.370 COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C14H14N2O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(13(18)19)15-14(20)16-12(10)17/h2-4,7H,5-6H2,1H3,(H,18,19)(H2,15,16,17,20)

IUPAC InChI key

OLFHVSKJWZJMKR-UHFFFAOYSA-N
W76

wwPDB Information

Atom count

35 (21 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