2R,3S-isocitrate

Synonyms :

• threo-Ds-isocitrate
• isocitrate
• threo-Ds-Ls-isocitrate

Config Rule :

% '2R,3S-isocitrate'


config('2R,3S-isocitrate',[
        chain([
                carboxyl,
                car(2,hyd&&hydroxyl),
                car(3,carboxyl(6)&&hyd),
                methandiyl,
                carboxyl])]).

Smiles String :

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

Terminal :

% '2R,3S-isocitrate'

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