formyl-CoAformyl-CoA| Accession Number : KLM0000141 | This work is released into the public domain; please see our release statement. |
Synonyms :
Config Rule :
% 'formyl-CoA'
config('formyl-CoA',[
substituent(formyl),
substituent('coenzymeA-yl'),
linkage(from(formyl,car(1)),
to('coenzymeA-yl',sul(1)),
right,single)]).
config('coenzymeA-yl',[
substituent('R-pantothenyl'),
substituent('3''-phospho-ADP-beta-yl'),
substituent('beta-mercaptoethylamine-N-S-diyl'),
linkage(from('beta-mercaptoethylamine-N-S-diyl',nit(1)),
to('R-pantothenyl',car(1)),
trans(car(2),car(2)),cn_resonant),
linkage(from('R-pantothenyl',oxy(4)),
to('3''-phospho-ADP-beta-yl',pho(3)),
right,single)]).
config('3''-phospho-ADP-beta-yl',[
substituent('D-1-dehydroxy-3-phospho-5-oxy-ribofuranosyl'),
substituent(adenyl),
substituent(diphosphopentaoxygen),
linkage(from('D-1-dehydroxy-3-phospho-5-oxy-ribofuranosyl',car(1)),
to(adenyl,nit(9)),
up,single),
linkage(from('D-1-dehydroxy-3-phospho-5-oxy-ribofuranosyl',attach_to([oxy,car(5)])),
to(diphosphopentaoxygen,pho(1)),
nil,single)]).
config('D-1-dehydroxy-3-phospho-5-oxy-ribofuranosyl',[
ring([
oxy,
anomeric(1,hyd),
car(2,hyd&&hydroxyl),
car(3,hyd&&phosphate),
car(4,oxymethyl&&hyd)])]).
config(adenyl,[
model(adenine,[
diff(nit(9,hyd),nit(9))])]).
config(adenine,[
model(purine,[
diff(car(6,hyd),car(6,amine(10)))])]).
config(purine,[
ring_system([
ring([
car(6,hyd)&,
car(5)&,
car(4)&,
nit(3)&,
car(2,hyd)&,
nit(1)&]),
ring([
nit(7)&,
car(8,hyd)&,
nit(9,hyd)&,
car(4)&,
car(5)&])],
conjugate(1,pseudopos([car(4),car(5)]),2,pseudopos([car(4),car(5)]))])]).
config('R-pantothenyl',[
chain([
car(1,oxy?),
car(2,hyd&&hyd),
car(3,hyd&&hyd),
nit(1,hyd)#,
car(4,oxy?),
car(5,hydroxyl&&hyd),
car(6,methyl&&methyl),
oxymethyl]),
trans(car(3),car(5),bond(nit(1),car(4)))]).
config('beta-mercaptoethylamine-N-S-diyl',[
chain([
sul(1),
car(1,hyd&&hyd),
car(2,hyd&&hyd),
nit(1,hyd)])]).
config(formyl,[
center([car(1,(oxy~~)&&hyd)])]).
Smiles String :
[CH](=[O])[S][C@2H2][C@2H2]/[NH]=[C](/[C@2H2][C@2H2]/[NH]=[C](/[C@2H]([OH])[C@2_ ]([CH3])([CH3])[C@2H2][O][P@2]([O][P@2](=[O])([O][C@2H2][C@1H]1([C@2H]([O][P@2]_ (=[O])([O-])[O-])[C@2H]([OH])[C@2H]([O]1)-[n]1([cH][n][c]2([c]1[n][cH][n][c]2[N_ H2]))))[O-])([O-])=[O])\[O])\[O] 'formyl-CoA'
Terminal :
% 'formyl-CoA'
c(1,12,(0,nonchiral))-[o(1,nil)~~,h(1,nil)~,s(1,nil)~],
c(2,12,(0,nonchiral))-[c(3,left)~,h(2,right)~,s(1,up)~,h(3,down)~],
c(3,12,(0,nonchiral))-[h(4,left)~,c(2,right)~,h(5,up)~,n(1,(down,isomeric(up)))~],
c(4,12,(0,nonchiral))-[c(5,(right,isomeric(up)))~,o(3,(nil,isomeric(down)))?,n(1,trans)#],
c(5,12,(0,nonchiral))-[c(4,(left,isomeric(down)))~,c(6,right)~,h(8,up)~,h(7,down)~],
c(6,12,(0,nonchiral))-[c(5,left)~,h(9,right)~,h(10,up)~,n(2,(down,isomeric(up)))~],
c(7,12,(0,nonchiral))-[o(4,(nil,isomeric(down)))?,c(8,(down,isomeric(up)))~,n(2,trans)#],
c(8,12,(0,chiral))-[o(2,left)~,h(12,right)~,c(7,(up,isomeric(down)))~,c(9,down)~],
c(9,12,(0,nonchiral))-[c(10,left)~,c(12,right)~,c(8,up)~,c(11,down)~],
c(10,12,(0,nonchiral))-[h(14,left)~,c(9,right)~,h(15,up)~,h(16,down)~],
c(11,12,(0,nonchiral))-[h(17,left)~,h(19,right)~,c(9,up)~,h(18,down)~],
c(12,12,(0,nonchiral))-[c(9,left)~,h(20,right)~,o(5,up)~,h(21,down)~],
c(13,12,(0,chiral))-[c(14,left)~,o(6,right)~,n(11,up)~,h(22,down)~],
c(14,12,(0,chiral))-[c(15,left)~,c(13,right)~,h(23,up)~,o(7,down)~],
c(15,12,(0,chiral))-[c(16,left)~,c(14,right)~,h(25,up)~,o(8,down)~],
c(16,12,(0,chiral))-[o(6,left)~,c(15,right)~,c(17,up)~,h(26,down)~],
c(17,12,(0,nonchiral))-[o(12,left)~,h(27,right)~,h(28,up)~,c(16,down)~],
c(18,12,(0,nonchiral))-[h(31,nil)~,n(5,flat)&,n(3,flat)&],
c(20,12,(0,nonchiral))-[n(5,flat)&,c(21,flat)&,n(11,flat)&],
c(21,12,(0,nonchiral))-[c(20,flat)&,c(22,flat)&,n(9,flat)&],
c(22,12,(0,nonchiral))-[n(12,nil)~,n(3,flat)&,c(21,flat)&],
c(24,12,(0,nonchiral))-[h(32,nil)~,n(9,flat)&,n(11,flat)&],
h(1,1,(0,nonchiral))-[c(1,nil)~],
h(2,1,(0,nonchiral))-[c(2,left)~],
h(3,1,(0,nonchiral))-[c(2,up)~],
h(4,1,(0,nonchiral))-[c(3,right)~],
h(5,1,(0,nonchiral))-[c(3,down)~],
h(6,1,(0,nonchiral))-[n(1,(nil,isomeric(down)))~],
h(7,1,(0,nonchiral))-[c(5,up)~],
h(8,1,(0,nonchiral))-[c(5,down)~],
h(9,1,(0,nonchiral))-[c(6,left)~],
h(10,1,(0,nonchiral))-[c(6,down)~],
h(11,1,(0,nonchiral))-[n(2,(nil,isomeric(down)))~],
h(12,1,(0,nonchiral))-[c(8,left)~],
h(13,1,(0,nonchiral))-[o(2,nil)~],
h(14,1,(0,nonchiral))-[c(10,right)~],
h(15,1,(0,nonchiral))-[c(10,down)~],
h(16,1,(0,nonchiral))-[c(10,up)~],
h(17,1,(0,nonchiral))-[c(11,right)~],
h(18,1,(0,nonchiral))-[c(11,up)~],
h(19,1,(0,nonchiral))-[c(11,left)~],
h(20,1,(0,nonchiral))-[c(12,left)~],
h(21,1,(0,nonchiral))-[c(12,up)~],
h(22,1,(0,nonchiral))-[c(13,up)~],
h(23,1,(0,nonchiral))-[c(14,down)~],
h(24,1,(0,nonchiral))-[o(7,nil)~],
h(25,1,(0,nonchiral))-[c(15,down)~],
h(26,1,(0,nonchiral))-[c(16,up)~],
h(27,1,(0,nonchiral))-[c(17,left)~],
h(28,1,(0,nonchiral))-[c(17,down)~],
h(29,1,(0,nonchiral))-[n(12,nil)~],
h(30,1,(0,nonchiral))-[n(12,nil)~],
h(31,1,(0,nonchiral))-[c(18,nil)~],
h(32,1,(0,nonchiral))-[c(24,nil)~],
n(1,14,(0,nonchiral))-[h(6,(nil,isomeric(up)))~,c(3,(up,isomeric(down)))~,c(4,trans)#],
n(2,14,(0,nonchiral))-[h(11,(nil,isomeric(up)))~,c(6,(up,isomeric(down)))~,c(7,trans)#],
n(3,14,(0,nonchiral))-[c(18,flat)&,c(22,flat)&],
n(5,14,(0,nonchiral))-[c(18,flat)&,c(20,flat)&],
n(9,14,(0,nonchiral))-[c(21,flat)&,c(24,flat)&],
n(11,14,(0,nonchiral))-[c(13,down)~,c(24,flat)&,c(20,flat)&],
n(12,14,(0,nonchiral))-[h(29,nil)~,h(30,nil)~,c(22,nil)~],
o(1,16,(0,nonchiral))-[c(1,nil)~~],
o(2,16,(0,nonchiral))-[h(13,nil)~,c(8,right)~],
o(3,16,(0,nonchiral))-[c(4,(nil,isomeric(up)))?],
o(4,16,(0,nonchiral))-[c(7,(nil,isomeric(up)))?],
o(5,16,(0,nonchiral))-[p(3,right)~,c(12,down)~],
o(6,16,(0,nonchiral))-[c(13,left)~,c(16,right)~],
o(7,16,(0,nonchiral))-[h(24,nil)~,c(14,up)~],
o(8,16,(0,nonchiral))-[p(1,right)~,c(15,up)~],
o(9,16,(-6.666666666666666E-01,nonchiral))-[p(1,left)?],
o(10,16,(-6.666666666666666E-01,nonchiral))-[p(1,up)?],
o(11,16,(-6.666666666666666E-01,nonchiral))-[p(1,down)?],
o(12,16,(0,nonchiral))-[c(17,right)~,p(2,up)~],
o(13,16,(0,nonchiral))-[p(3,left)~,p(2,right)~],
o(14,16,(-5.0E-01,nonchiral))-[p(2,left)?],
o(15,16,(-5.0E-01,nonchiral))-[p(2,down)?],
o(16,16,(-5.0E-01,nonchiral))-[p(3,up)?],
o(17,16,(-5.0E-01,nonchiral))-[p(3,down)?],
p(1,31,(0,nonchiral))-[o(8,left)~,o(9,right)?,o(11,up)?,o(10,down)?],
p(2,31,(0,nonchiral))-[o(13,left)~,o(14,right)?,o(15,up)?,o(12,down)~],
p(3,31,(0,nonchiral))-[o(5,left)~,o(13,right)~,o(17,up)?,o(16,down)?],
s(1,32,(0,nonchiral))-[c(2,down)~,c(1,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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