Fumarate
Accession Number : KLM0000153 This work is released into the public domain; please see our release statement.
Synonyms :
- FUMARATE
Config Rule :
% fumarate
config(fumarate,[
chain([
carboxyl(1),
car(2,hyd)~~,
car(3,hyd),
carboxyl(4)]),
trans(carboxyl(1),carboxyl(4),bond(car(2),car(3)))]).
Smiles String :
[CH](/[C](=[O])[O-])=[CH]\[C](=[O])[O-] fumarate
Fischer Diagram :
Terminal :
% fumarate
c(1,12,(0,nonchiral))-[o(1,nil)?,o(2,nil)?,c(2,(nil,isomeric(down)))~],
c(2,12,(0,nonchiral))-[c(1,(nil,isomeric(up)))~,h(1,(nil,isomeric(down)))~,c(3,trans)~~],
c(3,12,(0,nonchiral))-[c(4,(nil,isomeric(down)))~,h(2,(nil,isomeric(up)))~,c(2,trans)~~],
c(4,12,(0,nonchiral))-[o(3,nil)?,o(4,nil)?,c(3,(nil,isomeric(up)))~],
h(1,1,(0,nonchiral))-[c(2,(nil,isomeric(up)))~],
h(2,1,(0,nonchiral))-[c(3,(nil,isomeric(down)))~],
o(1,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(2,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(3,16,(-5.0E-01,nonchiral))-[c(4,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(4,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.