3-keto-adipate

Config Rule :

% '3-keto-adipate'


config('3-keto-adipate',[
        chain([
                carboxyl(1),
                car(2,hyd&&hyd),
                keto(3),
                car(4,hyd&&hyd),
                car(5,hyd&&hyd),
                carboxyl(6)])]).

Smiles String :

[C](=[O])([O-])[CH2][C](=[O])[CH2][CH2][C](=[O])[O-]

Fischer Diagram :

Terminal :

% '3-keto-adipate'

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