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PDB Info pages Status search Chemie search: 37927 results BIRD

B2S

B2S
Name:	(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
Formula:	C15 H20 O6
SMILES:	O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
InChi:	InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1
Definition date:	2007-11-26
Last modified:	2011-06-04
Identifier:	(3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

IKR

IKR
Name:	methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate
Formula:	C19 H20 I N O4
SMILES:	O=C(OC)C(=NOC)c1c(cccc1)COc2cc(c(I)cc2C)C
InChi:	InChI=1S/C19H20INO4/c1-12-10-17(13(2)9-16(12)20)25-11-14-7-5-6-8-15(14)18(21-24-4)19(22)23-3/h5-10H,11H2,1-4H3/b21-18+
Definition date:	2009-04-13
Last modified:	2011-06-04
Identifier:	methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)ethanoate

B30

B30
Name:	{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
Formula:	C13 H15 Cu N3 O7 S
SMILES:	O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
InChi:	InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20
Definition date:	2006-03-27
Last modified:	2011-06-04
Identifier:	{2,2'-[(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethyl)imino]diacetato(2-)-kappaO}copper

IKT

IKT
Name:	3-(1-AMINOETHYL)NONANEDIOIC ACID
Formula:	C11 H21 N O4
SMILES:	O=C(O)CCCCCC(C(N)C)CC(=O)O
InChi:	InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid

B34

B34
Name:	(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
Formula:	C21 H20 N2 O4 S
SMILES:	O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
InChi:	InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
Definition date:	2008-05-11
Last modified:	2011-06-04
Identifier:	(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

B35

B35
Name:	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
Formula:	C19 H19 F N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3
InChi:	InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1
Definition date:	2009-04-18
Last modified:	2011-06-04
Identifier:	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

B38

B38
Name:	1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
Formula:	C22 H21 N3 O3
SMILES:	O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C4)ccc(c5)C
InChi:	InChI=1S/C22H21N3O3/c1-14-5-6-19-17(11-14)18(26)12-22(28-19)7-9-25(10-8-22)21(27)16-4-2-3-15-13-23-24-20(15)16/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
Definition date:	2009-04-17
Last modified:	2011-06-04
Identifier:	1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one

B3C

B3C
Name:	benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
Formula:	C44 H51 N5 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6
InChi:	InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1
Definition date:	2008-08-05
Last modified:	2011-06-04
Identifier:	benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate

B3H

B3H
Name:	(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
Formula:	C16 H30 O5
SMILES:	O=C(OC(COC(=O)CCCCCCCC)CO)CCC
InChi:	InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
Definition date:	2006-06-16
Last modified:	2011-06-04
Identifier:	(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

ILA

ILA
Name:	N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
Formula:	C16 H26 N8 O6 S
SMILES:	O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)CC
InChi:	InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
Definition date:	2001-10-17
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine

ILB

ILB
Name:	2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
Formula:	C20 H14 F5 N O4
SMILES:	O=C(C1=C(C(=O)O)CCC1)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F
InChi:	InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)
Definition date:	2006-01-18
Last modified:	2011-06-04
Identifier:	2-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

ILC

ILC
Name:	3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID
Formula:	C19 H14 F N O4 S
SMILES:	O=C(O)c3sccc3C(=O)Nc2ccc(c1cccc(OC)c1)cc2F
InChi:	InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
Definition date:	2006-01-26
Last modified:	2011-06-04
Identifier:	3-[(3-fluoro-3'-methoxybiphenyl-4-yl)carbamoyl]thiophene-2-carboxylic acid

ILF

ILF
Name:	3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
Formula:	C19 H10 F5 N O4 S
SMILES:	O=C(O)c3sccc3C(=O)Nc2c(F)cc(c1cccc(OC(F)(F)F)c1)cc2F
InChi:	InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
Definition date:	2006-01-30
Last modified:	2011-06-04
Identifier:	3-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}thiophene-2-carboxylic acid

ILH

ILH
Name:	2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
Formula:	C20 H10 F7 N O4
SMILES:	O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3
InChi:	InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
Definition date:	2006-01-31
Last modified:	2011-06-04
Identifier:	2-{[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopenta-1,3-diene-1-carboxylic acid

B44

B44
Name:	N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
Formula:	C18 H24 N5 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O
InChi:	InChI=1S/C18H24N5O13P3/c24-14-12(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
Definition date:	2009-02-25
Last modified:	2011-06-04
Identifier:	N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)

B45

B45
Name:	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
Formula:	C28 H27 Cl3 F N3 O
SMILES:	Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
InChi:	InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
Definition date:	2009-02-25
Last modified:	2011-06-04
Identifier:	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one

B46

B46
Name:	prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
Formula:	C21 H22 N6 O2 S
SMILES:	O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4
InChi:	InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
Definition date:	2009-02-11
Last modified:	2011-06-04
Identifier:	prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate

B47

B47
Name:	methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
Formula:	C20 H23 N5 O3 S
SMILES:	O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
InChi:	InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)
Definition date:	2009-02-11
Last modified:	2011-06-04
Identifier:	methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate

B48

B48
Name:	4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
Formula:	C12 H11 N3 S3
SMILES:	s1cccc1c2nc(c(s2)c3cc(SC)nn3)C
InChi:	InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)
Definition date:	2009-02-11
Last modified:	2011-06-04
Identifier:	4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole

IM1

IM1
Name:	(2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE
Formula:	C31 H42 N4 O4
SMILES:	O=C(NC(c1nccn1)C(C)C)C(Cc2ccccc2)CC(O)C(NC(=O)OC(C)(C)C)Cc3ccccc3
InChi:	InChI=1S/C31H42N4O4/c1-21(2)27(28-32-16-17-33-28)35-29(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(38)39-31(3,4)5/h6-17,21,24-27,36H,18-20H2,1-5H3,(H,32,33)(H,34,38)(H,35,37)/t24-,25+,26+,27+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	tert-butyl [(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-{[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]amino}-5-oxopentyl]carbamate

B4C

B4C
Name:	benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
Formula:	C37 H48 N6 O6
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN
InChi:	InChI=1S/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1
Definition date:	2008-08-12
Last modified:	2011-06-04
Identifier:	benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate

B4D

B4D
Name:	(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Formula:	C11 H14 Cl N3 O4 S3
SMILES:	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N
InChi:	InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1
Definition date:	2009-08-06
Last modified:	2011-06-04
Identifier:	(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

IM8

IM8
Name:	2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
Formula:	C23 H25 Cl N2 O4
SMILES:	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NC(CC)CO
InChi:	InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
Definition date:	2006-02-06
Last modified:	2011-06-04
Identifier:	2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(1R)-1-(hydroxymethyl)propyl]acetamide

IM9

IM9
Name:	2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
Formula:	C23 H29 N7 O2
SMILES:	O=C(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO
InChi:	InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
Definition date:	2008-06-04
Last modified:	2011-06-04
Identifier:	2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

IMA

IMA
Name:	[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
Formula:	C34 H36 N5 O2
SMILES:	O=C(NCc1ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)ccc3n4Cc5cc(C(=[N@H])N)ccc5
InChi:	InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
Definition date:	2002-05-13
Last modified:	2011-06-04
Identifier:	4-[({[5-(benzyloxy)-1-(3-carbamimidoylbenzyl)-1H-indol-2-yl]carbonyl}amino)methyl]-N,N,N-trimethylanilinium

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