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PDB Info pages Status search Chemie search: 37908 results BIRD

T30

T30
Name:	3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
Formula:	C21 H19 F4 N3 O
SMILES:	Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4
InChi:	InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
Definition date:	2008-05-28
Last modified:	2011-06-04
Identifier:	3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole

T32

T32
Name:	6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
Formula:	C12 H19 N2 O7 P
SMILES:	O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C
InChi:	InChI=1S/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1
Definition date:	1996-12-07
Last modified:	2011-06-04
Identifier:	[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate

T33

T33
Name:	3,3'-DEIODO-THYROXINE
Formula:	C15 H13 I2 N O4
SMILES:	O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
InChi:	InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine

T3A

T3A
Name:	N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID
Formula:	C7 H17 N O6 S
SMILES:	O=S(=O)(O)CCCNC(CO)(CO)CO
InChi:	InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
Definition date:	2005-05-11
Last modified:	2011-06-04
Identifier:	3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid

T3M

T3M
Name:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
Formula:	C20 H19 N3 O5
SMILES:	O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
InChi:	InChI=1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)
Definition date:	2010-07-07
Last modified:	2011-06-04
Identifier:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid

T3O

T3O
Name:	4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:	C17 H22 O2
SMILES:	Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C
InChi:	InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
Definition date:	2006-03-24
Last modified:	2011-06-04
Identifier:	4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

T3S

T3S
Name:	5'-deoxy-5'-piperidin-1-ylthymidine
Formula:	C15 H23 N3 O4
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCCC3
InChi:	InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
Definition date:	2008-05-28
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-piperidin-1-ylthymidine

T42

T42
Name:	MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
Formula:	C30 H39 B N4 O7
SMILES:	O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid

T48

T48
Name:	6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
Formula:	C11 H17 N2 O8 P
SMILES:	O=P(O)(O)OCC2C(O)C(N1C=C(C(=O)NC1=O)C)CC2O
InChi:	InChI=1S/C11H17N2O8P/c1-5-3-13(11(17)12-10(5)16)7-2-8(14)6(9(7)15)4-21-22(18,19)20/h3,6-9,14-15H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+,9+/m1/s1
Definition date:	1996-12-07
Last modified:	2011-06-04
Identifier:	[(1R,2S,3S,5S)-2,5-dihydroxy-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate

T49

T49
Name:	S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
Formula:	C10 H15 N2 O7 P S
SMILES:	O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(21-8)4-19-20(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Definition date:	1996-06-20
Last modified:	2011-06-04
Identifier:	4'-thiothymidine 5'-(dihydrogen phosphate)

T4A

T4A
Name:	3,3',5,5'-TETRAIODOTHYROACETIC ACID
Formula:	C14 H8 I4 O4
SMILES:	Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)c2O
InChi:	InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
Definition date:	2001-11-27
Last modified:	2011-06-04
Identifier:	[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid

T4B

T4B
Name:	((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID
Formula:	C31 H26 N2 O3
SMILES:	O=C(O)COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4ccccc4)c5
InChi:	InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
Definition date:	2006-11-06
Last modified:	2011-06-04
Identifier:	{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)biphenyl-3-yl]oxy}acetic acid

T4K

T4K
Name:	(2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
Formula:	C24 H35 N4 O19 P3
SMILES:	O=P(OC2OC(C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(O)C2O)C)(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)CC4O
InChi:	InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)20(31)18(12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18-,20+,21-,23-/m1/s1
Definition date:	2007-05-03
Last modified:	2011-06-04
Identifier:	(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

9TA

9TA
Name:	1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUINONE
Formula:	C14 H8 O2
SMILES:	O=C2c1c(cccc1)C(=O)c3c2cccc3
InChi:	InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
Definition date:	2000-07-28
Last modified:	2011-06-04
Identifier:	anthracene-9,10-dione

T4P

T4P
Name:	3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
Formula:	C13 H21 N4 O11 P
SMILES:	O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO
InChi:	InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9-/m1/s1
Definition date:	2004-06-18
Last modified:	2011-06-04
Identifier:	5-deoxy-5-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol

T4S

T4S
Name:	1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
Formula:	C10 H15 N2 O7 P Se
SMILES:	O=C1N=C([SeH])C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C
InChi:	InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(14)11-9(5)21)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1
Definition date:	2006-11-06
Last modified:	2011-06-04
Identifier:	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-4-selanylpyrimidin-2(1H)-one

T50

T50
Name:	1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE
Formula:	C21 H14 F4 N2
SMILES:	Fc1cccc(F)c1Cn2c4cccc(c4nc2c3c(F)cccc3F)C
InChi:	InChI=1S/C21H14F4N2/c1-12-5-2-10-18-20(12)26-21(19-16(24)8-4-9-17(19)25)27(18)11-13-14(22)6-3-7-15(13)23/h2-10H,11H2,1H3
Definition date:	2005-10-11
Last modified:	2011-06-04
Identifier:	1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole

T5A

T5A
Name:	P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
Formula:	C20 H30 N7 O23 P5
SMILES:	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
InChi:	InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

T5M

T5M
Name:	2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL
Formula:	C19 H21 N O2
SMILES:	O=C(c1ccc(O)c(c1)C(C)(C)C)N3Cc2ccccc2C3
InChi:	InChI=1S/C19H21NO2/c1-19(2,3)16-10-13(8-9-17(16)21)18(22)20-11-14-6-4-5-7-15(14)12-20/h4-10,21H,11-12H2,1-3H3
Definition date:	2010-06-21
Last modified:	2011-06-04
Identifier:	2-tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol

T5P

T5P
Name:	3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
Formula:	C13 H21 N4 O11 P
SMILES:	O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO
InChi:	InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1
Definition date:	2004-06-18
Last modified:	2011-06-04
Identifier:	1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-ribitol

T5S

T5S
Name:	2'-deoxy-5-(methylselanyl)uridine 5'-phosphate
Formula:	C10 H15 N2 O8 P Se
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C([Se]C)=C1)CC2O
InChi:	InChI=1S/C10H15N2O8PSe/c1-22-7-3-12(10(15)11-9(7)14)8-2-5(13)6(20-8)4-19-21(16,17)18/h3,5-6,8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
Definition date:	2007-12-27
Last modified:	2011-06-04
Identifier:	2'-deoxy-5-(methylselanyl)uridine 5'-(dihydrogen phosphate)

T74

T74
Name:	N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
Formula:	C29 H38 N8 O
SMILES:	O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
InChi:	InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
Definition date:	2008-10-02
Last modified:	2011-06-04
Identifier:	N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

T76

T76
Name:	(6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
Formula:	C25 H33 Cl N4 O5
SMILES:	Clc4cc1c(OCC(=O)NCCC(=O)NC(C(=O)N2C(C(=O)NC1)CCC2)C3CCCCC3)cc4
InChi:	InChI=1S/C25H33ClN4O5/c26-18-8-9-20-17(13-18)14-28-24(33)19-7-4-12-30(19)25(34)23(16-5-2-1-3-6-16)29-21(31)10-11-27-22(32)15-35-20/h8-9,13,16,19,23H,1-7,10-12,14-15H2,(H,27,32)(H,28,33)(H,29,31)/t19-,23+/m0/s1
Definition date:	2003-02-20
Last modified:	2011-06-04
Identifier:	(6R,21aS)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone

T80

T80
Name:	METHYLPENTA(OXYETHYL) HEPTADECANOATE
Formula:	C29 H58 O7
SMILES:	O=C(OCCOCCOCCOCCOCCOC)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C29H58O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(30)36-28-27-35-26-25-34-24-23-33-22-21-32-20-19-31-2/h3-28H2,1-2H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3,6,9,12,15-pentaoxahexadec-1-yl octadecanoate

T87

T87
Name:	[(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
Formula:	C29 H31 N7 O3
SMILES:	O=C(OCC)CON=C(c1ncccc1)C5(c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4)CC5
InChi:	InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
Definition date:	2000-11-22
Last modified:	2011-06-04
Identifier:	ethyl ({[(1E)-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene]amino}oxy)acetate

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