testosteronetestosterone| Accession Number : KLM0000368 | This work is released into the public domain; please see our release statement. |
Config Rule :
% testosterone
config(testosterone,[
model(perhydrocyclopentanophenanthrene,[
diff(methandiyl(3),keto(3)),
diff(methandiyl(4),car(4,hyd)),
diff(car(5,hyd),car(5)~~),
diff(methandiyl(17),car(17,hyd&&hydroxyl))])]).
config(perhydrocyclopentanophenanthrene,[
ring_system([
ring([
car(10,methyl(19)),
car(5,hyd),
methandiyl(4),
methandiyl(3),
methandiyl(2),
methandiyl(1)]),
ring([
(car(10),left)~,
(car(5),up)~,
(methandiyl(6),right)~,
(methandiyl(7),right)~,
(car(8,hyd),right)~,
(car(9,hyd),up)~]),
ring([
(car(8),right)~,
(car(9),down)~,
(methandiyl(11),left)~,
(methandiyl(12),left)~,
(car(13,methyl(18)),left)~,
(car(14,hyd),up)~]),
ring([
(car(13),left)~,
(car(14),down)~,
(methandiyl(15),right)~,
(methandiyl(16),right)~,
(methandiyl(17),up)~])],
conjugate(1,pseudopos([car(10),car(5)]),2,pseudopos([car(10),car(5)])),
conjugate(2,pseudopos([car(9),car(8)]),3,pseudopos([car(9),car(8)])),
conjugate(3,pseudopos([car(13),car(14)]),4,pseudopos([car(13),car(14)]))])]).
Smiles String :
[C@1H2]-1([C@2H2][C]([CH]=[C@1]-2([C@2H2][C@2H2][C@2H]-3([C@2H]-4([C@2]([C@2H2]_ [C@2H2][C@1H]-3[C@2]-1-2[CH3])([CH3])[C@2H]([OH])[C@2H2][C@2H2]-4))))=[O]) testosterone
Terminal :
% testosterone
c(1,12,(0,nonchiral))-[c(10,left)~,c(2,right)~,h(7,up)~,h(8,down)~],
c(2,12,(0,nonchiral))-[c(1,left)~,c(3,right)~,h(5,up)~,h(6,down)~],
c(3,12,(0,nonchiral))-[c(2,left)~,c(4,right)~,o(1,nil)~~],
c(4,12,(0,nonchiral))-[c(3,left)~,c(5,right)~~,h(4,nil)~],
c(5,12,(0,nonchiral))-[c(4,left)~~,c(10,right)~,c(6,up)~],
c(6,12,(0,nonchiral))-[h(9,left)~,c(7,right)~,h(10,up)~,c(5,down)~],
c(7,12,(0,nonchiral))-[c(6,left)~,c(8,right)~,h(11,up)~,h(12,down)~],
c(8,12,(0,chiral))-[c(7,left)~,c(9,right)~,h(13,up)~,c(14,down)~],
c(9,12,(0,chiral))-[c(8,left)~,h(14,right)~,c(10,up)~,c(11,down)~],
c(10,12,(0,chiral))-[c(5,left)~,c(1,right)~,c(19,up)~,c(9,down)~],
c(11,12,(0,nonchiral))-[c(12,left)~,h(15,right)~,c(9,up)~,h(16,down)~],
c(12,12,(0,nonchiral))-[c(13,left)~,c(11,right)~,h(17,up)~,h(18,down)~],
c(13,12,(0,chiral))-[c(14,left)~,c(12,right)~,c(18,up)~,c(17,down)~],
c(14,12,(0,chiral))-[h(22,left)~,c(13,right)~,c(8,up)~,c(15,down)~],
c(15,12,(0,nonchiral))-[h(23,left)~,c(16,right)~,c(14,up)~,h(24,down)~],
c(16,12,(0,nonchiral))-[c(15,left)~,c(17,right)~,h(25,up)~,h(26,down)~],
c(17,12,(0,chiral))-[c(16,left)~,h(27,right)~,c(13,up)~,o(2,down)~],
c(18,12,(0,nonchiral))-[h(19,left)~,h(20,right)~,h(21,up)~,c(13,down)~],
c(19,12,(0,nonchiral))-[h(1,left)~,h(2,right)~,h(3,up)~,c(10,down)~],
h(1,1,(0,nonchiral))-[c(19,right)~],
h(2,1,(0,nonchiral))-[c(19,left)~],
h(3,1,(0,nonchiral))-[c(19,down)~],
h(4,1,(0,nonchiral))-[c(4,nil)~],
h(5,1,(0,nonchiral))-[c(2,down)~],
h(6,1,(0,nonchiral))-[c(2,up)~],
h(7,1,(0,nonchiral))-[c(1,down)~],
h(8,1,(0,nonchiral))-[c(1,up)~],
h(9,1,(0,nonchiral))-[c(6,right)~],
h(10,1,(0,nonchiral))-[c(6,down)~],
h(11,1,(0,nonchiral))-[c(7,down)~],
h(12,1,(0,nonchiral))-[c(7,up)~],
h(13,1,(0,nonchiral))-[c(8,down)~],
h(14,1,(0,nonchiral))-[c(9,left)~],
h(15,1,(0,nonchiral))-[c(11,left)~],
h(16,1,(0,nonchiral))-[c(11,up)~],
h(17,1,(0,nonchiral))-[c(12,down)~],
h(18,1,(0,nonchiral))-[c(12,up)~],
h(19,1,(0,nonchiral))-[c(18,right)~],
h(20,1,(0,nonchiral))-[c(18,left)~],
h(21,1,(0,nonchiral))-[c(18,down)~],
h(22,1,(0,nonchiral))-[c(14,right)~],
h(23,1,(0,nonchiral))-[c(15,right)~],
h(24,1,(0,nonchiral))-[c(15,up)~],
h(25,1,(0,nonchiral))-[c(16,down)~],
h(26,1,(0,nonchiral))-[c(16,up)~],
h(27,1,(0,nonchiral))-[c(17,left)~],
h(28,1,(0,nonchiral))-[o(2,nil)~],
o(1,16,(0,nonchiral))-[c(3,nil)~~],
o(2,16,(0,nonchiral))-[h(28,nil)~,c(17,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.
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