itaconate

Synonyms :

• ITACONATE

Config Rule :

% itaconate


config(itaconate,[
        chain([
                car(1,hyd&&hyd)~~,
                car(2,carboxyl(5)),
                methandiyl,
                carboxyl])]).

Smiles String :

[CH2]=[C]([C@2H2][C](=[O])[O-])[C](=[O])[O-]

itaconate

Fischer Diagram :

Terminal :

% itaconate

c(1,12,(0,nonchiral))-[h(1,nil)~,h(2,nil)~,c(2,nil)~~],
c(2,12,(0,nonchiral))-[c(5,nil)~,c(1,nil)~~,c(3,right)~],
c(3,12,(0,nonchiral))-[c(2,left)~,c(4,right)~,h(4,up)~,h(3,down)~],
c(4,12,(0,nonchiral))-[c(3,left)~,o(3,nil)?,o(4,nil)?],
c(5,12,(0,nonchiral))-[o(1,nil)?,o(2,nil)?,c(2,nil)~],
h(1,1,(0,nonchiral))-[c(1,nil)~],
h(2,1,(0,nonchiral))-[c(1,nil)~],
h(3,1,(0,nonchiral))-[c(3,up)~],
h(4,1,(0,nonchiral))-[c(3,down)~],
o(1,16,(-5.0E-01,nonchiral))-[c(5,nil)?],
o(2,16,(-5.0E-01,nonchiral))-[c(5,nil)?],
o(3,16,(-5.0E-01,nonchiral))-[c(4,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(4,nil)?]

The Terminals for all the Config Rules are in Prolog Definite Clause Grammar (DCG) form.They can be checked in the Manual here.

The compound's PDB file can be seen here.

Back to Klotho's home page.