shikimate

Config Rule :

% shikimate


config(shikimate,[
        ring([
                car(1,carboxyl(7)),
                car(6,hyd&&hyd),
                car(5,hydroxyl&&hyd),
                car(4,hyd&&hydroxyl),
                car(3,hyd&&hydroxyl),
                car(2,hyd)~~])]).

config(shikimate,[
        ring([
                car(1,carboxyl(7)),
                car(6,hyd&&hyd),
                car(5,hydroxyl&&hyd),
                car(4,hyd&&hydroxyl),
                car(3,hyd&&hydroxyl),
                car(2,hyd)~~])]).

Smiles String :

[CH]=1([C@2H]([OH])[C@2H]([OH])[C@2H]([C@2H2][C]=1[C](=[O])[O-])[OH])

shikimate

Fischer Diagram :

Terminal :

% shikimate

c(1,12,(0,nonchiral))-[c(6,left)~,c(2,right)~~,c(7,nil)~],
c(2,12,(0,nonchiral))-[c(1,left)~~,c(3,right)~,h(9,nil)~],
c(3,12,(0,chiral))-[c(2,left)~,c(4,right)~,h(7,up)~,o(3,down)~],
c(4,12,(0,chiral))-[c(3,left)~,c(5,right)~,h(5,up)~,o(2,down)~],
c(5,12,(0,chiral))-[c(4,left)~,c(6,right)~,o(1,up)~,h(3,down)~],
c(6,12,(0,nonchiral))-[c(5,left)~,c(1,right)~,h(1,up)~,h(2,down)~],
c(7,12,(0,nonchiral))-[o(4,nil)?,o(5,nil)?,c(1,nil)~],
h(1,1,(0,nonchiral))-[c(6,down)~],
h(2,1,(0,nonchiral))-[c(6,up)~],
h(3,1,(0,nonchiral))-[c(5,up)~],
h(4,1,(0,nonchiral))-[o(1,nil)~],
h(5,1,(0,nonchiral))-[c(4,down)~],
h(6,1,(0,nonchiral))-[o(2,nil)~],
h(7,1,(0,nonchiral))-[c(3,down)~],
h(8,1,(0,nonchiral))-[o(3,nil)~],
h(9,1,(0,nonchiral))-[c(2,nil)~],
o(1,16,(0,nonchiral))-[h(4,nil)~,c(5,down)~],
o(2,16,(0,nonchiral))-[h(6,nil)~,c(4,up)~],
o(3,16,(0,nonchiral))-[h(8,nil)~,c(3,up)~],
o(4,16,(-5.0E-01,nonchiral))-[c(7,nil)?],
o(5,16,(-5.0E-01,nonchiral))-[c(7,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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