choline

Config Rule :

% choline


config(choline,[
        chain([
                hydroxymethyl,
                methandiyl,
                nit(1,methyl&&methyl&&methyl)])]).

Smiles String :

[C@2H2]([C@2H2][N@2+]([CH3])([CH3])[CH3])[OH]

choline

Fischer Diagram :

Terminal :

% choline

c(1,12,(0,nonchiral))-[c(2,left)~,h(1,right)~,o(1,up)~,h(2,down)~],
c(2,12,(0,nonchiral))-[h(4,left)~,c(1,right)~,h(5,up)~,n(1,down)~],
c(3,12,(0,nonchiral))-[h(6,left)~,n(1,right)~,h(7,up)~,h(8,down)~],
c(4,12,(0,nonchiral))-[n(1,left)~,h(9,right)~,h(11,up)~,h(10,down)~],
c(5,12,(0,nonchiral))-[h(12,left)~,h(14,right)~,n(1,up)~,h(13,down)~],
h(1,1,(0,nonchiral))-[c(1,left)~],
h(2,1,(0,nonchiral))-[c(1,up)~],
h(3,1,(0,nonchiral))-[o(1,nil)~],
h(4,1,(0,nonchiral))-[c(2,right)~],
h(5,1,(0,nonchiral))-[c(2,down)~],
h(6,1,(0,nonchiral))-[c(3,right)~],
h(7,1,(0,nonchiral))-[c(3,down)~],
h(8,1,(0,nonchiral))-[c(3,up)~],
h(9,1,(0,nonchiral))-[c(4,left)~],
h(10,1,(0,nonchiral))-[c(4,up)~],
h(11,1,(0,nonchiral))-[c(4,down)~],
h(12,1,(0,nonchiral))-[c(5,right)~],
h(13,1,(0,nonchiral))-[c(5,up)~],
h(14,1,(0,nonchiral))-[c(5,left)~],
n(1,14,(1,nonchiral))-[c(3,left)~,c(4,right)~,c(2,up)~,c(5,down)~],
o(1,16,(0,nonchiral))-[h(3,nil)~,c(1,down)~]

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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