barbiturate

Config Rule :

% barbiturate


config(barbiturate,[
        ring([
                nit(1,hyd),
                keto(2),
                nit(3,hyd),
                keto(4),
                methandiyl(5),
                keto(6)])]).

Smiles String :

[NH]1([C]([C@2H2][C]([NH][C]1=[O])=[O])=[O])

barbiturate

Fischer Diagram :

Terminal :

% barbiturate

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