R-pantothenate

Accession Number : KLM0000299 This work is released into the public domain; please see our release statement.

Synonyms :

Config Rule : 

% 'R-pantothenate'


config('R-pantothenate',[
        chain([
                carboxyl(1),
                car(2,hyd&&hyd),
                car(3,hyd&&hyd),
                nit(1,hyd)#,
                car(4,oxy?),
                car(5,hydroxyl&&hyd),
                car(6,methyl&&methyl),
                hydroxymethyl]),
        trans(car(3),car(5),bond(nit(1),car(4)))]).

Smiles String : 

[C@2H2]([C](=[O])[O-])[C@2H2]/[NH+]=[C](/[C@2H]([OH])[C@2]([CH3])([CH3])[C@2H2][OH])\[O-]

Terminal :

% 'R-pantothenate'

c(1,12,(0,nonchiral))-[o(3,nil)?,c(2,right)~,o(4,nil)?],
c(2,12,(0,nonchiral))-[c(1,left)~,c(3,right)~,h(1,up)~,h(2,down)~],
c(3,12,(0,nonchiral))-[c(2,left)~,h(3,right)~,h(4,up)~,n(1,(down,isomeric(up)))~],
c(4,12,(0,nonchiral))-[o(5,(nil,isomeric(down)))?,c(5,(down,isomeric(up)))~,n(1,trans)#], c(5,12,(0,chiral))-[o(1,left)~,h(6,right)~,c(4,(up,isomeric(down)))~,c(6,down)~],
c(6,12,(0,nonchiral))-[c(7,left)~,c(9,right)~,c(5,up)~,c(8,down)~],
c(7,12,(0,nonchiral))-[h(8,left)~,c(6,right)~,h(9,up)~,h(10,down)~],
c(8,12,(0,nonchiral))-[h(11,left)~,h(13,right)~,c(6,up)~,h(12,down)~],
c(9,12,(0,nonchiral))-[c(6,left)~,h(14,right)~,o(2,up)~,h(15,down)~],
h(1,1,(0,nonchiral))-[c(2,down)~],
h(2,1,(0,nonchiral))-[c(2,up)~],
h(3,1,(0,nonchiral))-[c(3,left)~],
h(4,1,(0,nonchiral))-[c(3,down)~],
h(5,1,(0,nonchiral))-[n(1,(nil,isomeric(down)))~],
h(6,1,(0,nonchiral))-[c(5,left)~],
h(7,1,(0,nonchiral))-[o(1,nil)~],
h(8,1,(0,nonchiral))-[c(7,right)~],
h(9,1,(0,nonchiral))-[c(7,down)~],
h(10,1,(0,nonchiral))-[c(7,up)~],
h(11,1,(0,nonchiral))-[c(8,right)~],
h(12,1,(0,nonchiral))-[c(8,up)~],
h(13,1,(0,nonchiral))-[c(8,left)~],
h(14,1,(0,nonchiral))-[c(9,left)~],
h(15,1,(0,nonchiral))-[c(9,up)~],
h(16,1,(0,nonchiral))-[o(2,nil)~],
n(1,14,(0,nonchiral))-[h(5,(nil,isomeric(up)))~,c(3,(up,isomeric(down)))~,c(4,trans)#], o(1,16,(0,nonchiral))-[h(7,nil)~,c(5,right)~],
o(2,16,(0,nonchiral))-[h(16,nil)~,c(9,down)~],
o(3,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(4,16,(-5.0E-01,nonchiral))-[c(1,nil)?],
o(5,16,(0,nonchiral))-[c(4,(nil,isomeric(up)))?]

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.

Back to Klotho's home page.