cis-aconitate

Synonyms :

• CIS-ACONITATE

Config Rule :

% 'cis-aconitate'


config('cis-aconitate',[
        chain([
                carboxyl,
                methandiyl,
                car(3,carboxyl(6))~~,
                car(4,hyd&&carboxyl)])]).

Smiles String :

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

'cis-aconitate'

Fischer Diagram :

Terminal :

% 'cis-aconitate'

c(1,12,(0,nonchiral))-[o(1,nil)?,c(2,right)~,o(2,nil)?],
c(2,12,(0,nonchiral))-[c(1,left)~,c(3,right)~,h(2,up)~,h(1,down)~],
c(3,12,(0,nonchiral))-[c(2,left)~,c(6,nil)~,c(4,nil)~~],
c(4,12,(0,nonchiral))-[h(3,nil)~,c(5,nil)~,c(3,nil)~~],
c(5,12,(0,nonchiral))-[o(5,nil)?,o(6,nil)?,c(4,nil)~],
c(6,12,(0,nonchiral))-[o(3,nil)?,o(4,nil)?,c(3,nil)~],
h(1,1,(0,nonchiral))-[c(2,up)~],
h(2,1,(0,nonchiral))-[c(2,down)~],
h(3,1,(0,nonchiral))-[c(4,nil)~],
o(1,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(2,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(3,16,(-5.0E-01,nonchiral))-[c(6,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(6,nil)?],
o(5,16,(-5.0E-01,nonchiral))-[c(5,nil)?],
o(6,16,(-5.0E-01,nonchiral))-[c(5,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.

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