2,3-diketo-L-gulonate

Config Rule :

% '2,3-diketo-L-gulonate'


config('2,3-diketo-L-gulonate',[
        chain([
                carboxyl,
                keto(2),
                keto(3),
                car(4,hydroxyl&&hyd),
                car(5,hyd&&hydroxyl),
                car(6,hyd&&hyd&&hydroxyl)])]).

Smiles String :

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

Fischer Diagram :

Terminal :

% '2,3-diketo-L-gulonate'

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