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PDB Info pages Status search Chemie search: 2013 results BIRD

2NE

2NE
Name:	Salicylyl CoA
Formula:	C28 H40 N7 O18 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccccc4O
InChi:	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Definition date:	2012-12-20
Last modified:	2013-05-03
Release date:	2013-05-08
Identifier:	S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxybenzenecarbothioate (non-preferred name)

03K

03K
Name:	N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
Formula:	C14 H14 N4 O2
SMILES:	O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
InChi:	InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
Definition date:	2011-04-05
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

1ET

1ET
Name:	6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Formula:	C23 H29 N5
SMILES:	n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
InChi:	InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
Definition date:	2013-01-08
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

1EV

1EV
Name:	3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
Formula:	C23 H25 N5
SMILES:	N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
InChi:	InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)
Definition date:	2013-01-08
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile

1EW

1EW
Name:	6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Formula:	C25 H33 N5
SMILES:	n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)CCc3nc(N)cc(c3)C)C
InChi:	InChI=1S/C25H33N5/c1-17-12-22(29-24(27)14-17)9-6-19-5-7-20(4-3-11-26)21(16-19)8-10-23-13-18(2)15-25(28)30-23/h5,7,12-16H,3-4,6,8-11,26H2,1-2H3,(H2,27,29)(H2,28,30)
Definition date:	2013-01-08
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

L29

L29
Name:	N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)
Formula:	C46 H52 N6 O10 S2
SMILES:	O=S(=O)(N(C(C(=O)NO)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)NO)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1
Definition date:	2012-09-19
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)

0XX

0XX
Name:	N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
Formula:	C54 H66 N8 O14 S2
SMILES:	O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48+
Definition date:	2012-09-18
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide

0Y3

0Y3
Name:	N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide
Formula:	C54 H66 N8 O14 S2
SMILES:	O=S(=O)(N(OC(C)C)C(C(=O)NO)CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C54H66N8O14S2/c1-37(2)75-61(77(71,72)45-26-22-41(23-27-45)39-14-7-5-8-15-39)47(53(67)59-69)30-34-55-49(63)20-12-32-57-51(65)43-18-11-19-44(36-43)52(66)58-33-13-21-50(64)56-35-31-48(54(68)60-70)62(76-38(3)4)78(73,74)46-28-24-42(25-29-46)40-16-9-6-10-17-40/h5-11,14-19,22-29,36-38,47-48,69-70H,12-13,20-21,30-35H2,1-4H3,(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t47-,48-/m1/s1
Definition date:	2012-09-18
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide

0ZD

0ZD
Name:	N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide
Formula:	C46 H50 N4 O10 S2
SMILES:	O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)O)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1
Definition date:	2012-09-18
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	(2R,2'R)-2,2'-(benzene-1,3-diylbis{carbonyliminoethane-2,1-diyl[(biphenyl-4-ylsulfonyl)imino]})bis(3-methylbutanoic acid) (non-preferred name)

12S

12S
Name:	6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Formula:	C25 H33 N5
SMILES:	n1c(N)cc(cc1CCc2cc(cc(c2)CCCN)CCc3nc(N)cc(c3)C)C
InChi:	InChI=1S/C25H33N5/c1-17-10-22(29-24(27)12-17)7-5-20-14-19(4-3-9-26)15-21(16-20)6-8-23-11-18(2)13-25(28)30-23/h10-16H,3-9,26H2,1-2H3,(H2,27,29)(H2,28,30)
Definition date:	2013-01-08
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

1MK

1MK
Name:	chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)
Formula:	C22 H23 Cl F N2 Os S
SMILES:	Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C
InChi:	InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11
Definition date:	2013-04-01
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium

ELJ

ELJ
Name:	chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
Formula:	C22 H24 Cl N2 Os S
SMILES:	Cl[Os]2S=C(c1ccccn12)Nc3ccccc3.c1cc(ccc1C(C)C)C
InChi:	InChI=1S/C12H10N2S.C10H14.ClH.Os/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10
Definition date:	2013-03-09
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	chloro(N-phenylpyridine-2-carbothioamide-kappa~2~N~1~,S)osmium - 1-methyl-4-(propan-2-yl)benzene (1:1)

2BI

2BI
Name:	2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Formula:	C10 H7 Cl3 N2 O3 S
SMILES:	O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl
InChi:	InChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)
Definition date:	2013-02-06
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

V13

V13
Name:	2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:	C8 H7 F4 N O5 S2
SMILES:	Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(=O)(=O)CCO
InChi:	InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
Definition date:	2012-11-08
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

V50

V50
Name:	4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:	C12 H9 F4 N3 O2 S2
SMILES:	O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F
InChi:	InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
Definition date:	2012-11-06
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,3,5,6-tetrafluorobenzenesulfonamide

1M6

1M6
Name:	3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
Formula:	C21 H20 N4 O2
SMILES:	N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C
InChi:	InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1
Definition date:	2013-03-26
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile

RU7

RU7
Name:	PARA-CYMENE RUTHENIUM CHLORIDE
Formula:	C10 H14 Cl2 Ru
SMILES:	Cl[Ru]65432(Cl)C1=C6C5(=C4C3=C12C(C)C)C
InChi:	InChI=1S/C10H14.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10
Definition date:	2005-05-13
Last modified:	2013-03-25
Identifier:	dichlororuthenium; 1-methyl-4-[(2R)-propan-2-yl]benzene

1GJ

1GJ
Name:	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C21 H15 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
InChi:	InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
Definition date:	2013-01-25
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GM

1GM
Name:	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C16 H13 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
InChi:	InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
Definition date:	2013-01-25
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GQ

1GQ
Name:	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC
InChi:	InChI=1S/C18H17F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h4-8,10,24-25H,2-3,9H2,1H3
Definition date:	2013-01-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

1GR

1GR
Name:	4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C
InChi:	InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/h3-8,10,24-25H,9H2,1-2H3
Definition date:	2013-01-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

1GS

1GS
Name:	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC(C)C
InChi:	InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17(12-7-6-11(24)8-15(12)25)13-4-3-5-14(16(13)22-23)18(19,20)21/h3-8,10,24-25H,9H2,1-2H3
Definition date:	2013-01-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GT

1GT
Name:	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H15 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCC=C
InChi:	InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h2,4-8,10,24-25H,1,3,9H2
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

1GU

1GU
Name:	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H15 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CCC=C
InChi:	InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

ID4

ID4
Name:	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:	C15 H16 F4 N4 O2 S
SMILES:	O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3CCCCC3)N
InChi:	InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
Definition date:	2012-03-08
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

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