prephenateprephenate| Accession Number : KLM0000305 | This work is released into the public domain; please see our release statement. |
Config Rule :
% prephenate
config(prephenate,[
ring([
car(1,carboxyl(7)&& (car(8,hyd&&hyd&& (keto(9,carboxyl(10))~))~)),
car(2,hyd)~~,
car(3,hyd),
car(4,hyd&&hydroxyl),
car(5,hyd)~~,
car(6,hyd)])]).
config(prephenate,[
ring([
car(1,carboxyl(7)&& (car(8,hyd&&hyd&& (keto(9,carboxyl(10))~))~)),
car(2,hyd)~~,
car(3,hyd),
car(4,hyd&&hydroxyl),
car(5,hyd)~~,
car(6,hyd)])]).
Smiles String :
[CH]=1([C@2]([CH]=[CH][C@2H]([OH])[CH]=1)([C](=[O])[O-])[C@2H2][C](=[O])[C](=[O_ ])[O-]) prephenate
Terminal :
% prephenate
c(1,12,(0,nonchiral))-[c(2,left)~,c(6,right)~,c(7,up)~,c(8,down)~],
c(2,12,(0,nonchiral))-[c(3,left)~~,c(1,right)~,h(3,nil)~],
c(3,12,(0,nonchiral))-[c(4,left)~,c(2,right)~~,h(4,nil)~],
c(4,12,(0,nonchiral))-[c(5,left)~,c(3,right)~,h(5,up)~,o(1,down)~],
c(5,12,(0,nonchiral))-[c(6,left)~~,c(4,right)~,h(7,nil)~],
c(6,12,(0,nonchiral))-[c(1,left)~,c(5,right)~~,h(8,nil)~],
c(7,12,(0,nonchiral))-[o(5,nil)?,o(6,nil)?,c(1,down)~],
c(8,12,(0,nonchiral))-[c(9,left)~,h(2,right)~,c(1,up)~,h(1,down)~],
c(9,12,(0,nonchiral))-[o(2,nil)~~,c(8,right)~,c(10,nil)~],
c(10,12,(0,nonchiral))-[o(3,nil)?,o(4,nil)?,c(9,nil)~],
h(1,1,(0,nonchiral))-[c(8,up)~],
h(2,1,(0,nonchiral))-[c(8,left)~],
h(3,1,(0,nonchiral))-[c(2,nil)~],
h(4,1,(0,nonchiral))-[c(3,nil)~],
h(5,1,(0,nonchiral))-[c(4,down)~],
h(6,1,(0,nonchiral))-[o(1,nil)~],
h(7,1,(0,nonchiral))-[c(5,nil)~],
h(8,1,(0,nonchiral))-[c(6,nil)~],
o(1,16,(0,nonchiral))-[h(6,nil)~,c(4,up)~],
o(2,16,(0,nonchiral))-[c(9,nil)~~],
o(3,16,(-5.0E-01,nonchiral))-[c(10,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(10,nil)?],
o(5,16,(-5.0E-01,nonchiral))-[c(7,nil)?],
o(6,16,(-5.0E-01,nonchiral))-[c(7,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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