3-dehydroshikimate

Synonyms :

• 5-dehydro-shikimate
• 3-dehydro-shikimate

Config Rule :

% '3-dehydroshikimate'


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

Smiles String :

[C](=[O])([O-])[C]=1([CH2][C@2H]([OH])[C@2H]([C]([CH]=1)=[O])[OH])

Fischer Diagram :

Terminal :

% '3-dehydroshikimate'

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(7,nil)~],
c(3,12,(0,nonchiral))-[c(2,left)~,c(4,right)~,o(5,nil)~~],
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(3,nil)?,o(4,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(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,(-5.0E-01,nonchiral))-[c(7,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(7,nil)?],
o(5,16,(0,nonchiral))-[c(3,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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