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PDB Info pages Status search Chemie search: 51 results BIRD

I32

I32
Name:	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
Formula:	C16 H20 I N3 O2
SMILES:	Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N
InChi:	InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1
Synonyms:	IODOCYANOPINDOLOL
Definition date:	2011-03-17
Last modified:	2020-06-17
Identifier:	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile

IM3

IM3
Name:	(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
Formula:	C9 H9 N O4
SMILES:	O=C(O)C(=[N@H])Cc1cc(O)c(O)cc1
InChi:	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+
Synonyms:	IMINO-DOPA
Definition date:	2006-12-14
Last modified:	2020-06-17
Identifier:	(2E)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

HYK

HYK
Name:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Formula:	C34 H39 N7 O2
SMILES:	CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
InChi:	InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28-/m0/s1
Definition date:	2019-01-04
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

HYW

HYW
Name:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Formula:	C34 H39 N7 O2
SMILES:	CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
InChi:	InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28+/m0/s1
Definition date:	2019-01-04
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

94V

94V
Name:	N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide
Formula:	C10 H7 Br Cl N3 O3 S2
SMILES:	c1(sc(nc1)NC(=O)NS(c2ccccc2Cl)(=O)=O)Br
InChi:	InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-4-2-1-3-6(7)12/h1-5H,(H2,13,14,15,16)
Definition date:	2017-04-03
Last modified:	2019-01-04
Release date:	2019-01-09
Identifier:	N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide

K1J

K1J
Name:	(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
Formula:	C9 H15 N3 O S
SMILES:	n1c(snc1C)N2C(C)C(C)OCC2
InChi:	InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine

6QK

6QK
Name:	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
Formula:	C13 H11 Cl N2 O4 S
SMILES:	COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1
InChi:	InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid

38Y

38Y
Name:	3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
Formula:	C20 H25 B Br N6 O9 P
SMILES:	Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
InChi:	InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1
Definition date:	2015-02-03
Last modified:	2016-03-04
Release date:	2016-03-09
Identifier:	[(3aS,4R,6R,6aR)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphate

PWH

PWH
Name:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:	C14 H16 O4
SMILES:	O=C(OCC=C(/C)C)C=Cc1cc(O)c(O)cc1
InChi:	InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
Definition date:	2014-03-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

37P

37P
Name:	5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
Formula:	C27 H27 N7 O10 S
SMILES:	O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C27H27N7O10S/c28-25-22-26(30-11-29-25)34(12-31-22)27-24(39)23(38)20(44-27)10-42-45(40,41)33-21(37)4-2-1-3-13-7-16-19(9-17(13)36)43-18-8-14(35)5-6-15(18)32-16/h5-9,11-12,20,23-24,27,35,38-39H,1-4,10H2,(H,33,37)(H2,28,29,30)/t20-,23-,24-,27+/m1/s1
Definition date:	2014-07-01
Last modified:	2014-10-17
Release date:	2014-10-22
Identifier:	5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine

LOZ

LOZ
Name:	5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C22 H24 N2 O5
SMILES:	O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCN
InChi:	InChI=1S/C22H24N2O5/c23-9-3-6-19(25)24-17-11-13-4-1-2-5-15(13)16(17)10-14-7-8-18-21(29-12-28-18)20(14)22(26)27/h1-2,4-5,7-8,16-17H,3,6,9-12,23H2,(H,24,25)(H,26,27)/t16-,17+/m0/s1
Definition date:	2013-11-25
Last modified:	2014-09-05
Release date:	2013-12-04
Identifier:	5-({(1S,2R)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid

9FK

9FK
Name:	5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
Formula:	C16 H12 N4 O2 S2
SMILES:	O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)c3)cc4)N
InChi:	InChI=1S/C16H12N4O2S2/c17-24(21,22)16-9-8-15(23-16)13-10-20(19-18-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-10H,(H2,17,21,22)
Definition date:	2013-03-13
Last modified:	2014-09-05
Release date:	2014-01-22
Identifier:	5-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide

VSH

VSH
Name:	tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
Formula:	C20 H26 N6 O3
SMILES:	O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
InChi:	InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
Definition date:	2012-05-28
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate

X6A

X6A
Name:	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
Formula:	C12 H11 Cl N6 O3
SMILES:	[O-][N+](=O)c2c(Cl)cc(NCc1cnc(nc1)N)c(C(=O)N)c2
InChi:	InChI=1S/C12H11ClN6O3/c13-8-2-9(7(11(14)20)1-10(8)19(21)22)16-3-6-4-17-12(15)18-5-6/h1-2,4-5,16H,3H2,(H2,14,20)(H2,15,17,18)
Definition date:	2011-03-02
Last modified:	2012-08-03
Identifier:	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide

RT1

RT1
Name:	(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Formula:	C12 H18 N O4 P
SMILES:	O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1
Definition date:	2010-03-14
Last modified:	2012-01-13
Identifier:	(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid

00F

00F
Name:	(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Formula:	C12 H18 N O4 P
SMILES:	O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1
Definition date:	2010-08-16
Last modified:	2012-01-13
Identifier:	(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid

RZW

RZW
Name:	5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
Formula:	C14 H17 N O4
SMILES:	O=C2C=C(c1c(OC)c(OC)cc(OC)c1N2C)C
InChi:	InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
Definition date:	2010-06-29
Last modified:	2012-01-06
Identifier:	5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one

LG0

LG0
Name:	1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
Formula:	C28 H29 F3 N4 O2
SMILES:	FC(F)(F)c6nn(c1ccc(OC)cc1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc56
InChi:	InChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3
Definition date:	2008-04-21
Last modified:	2011-06-04
Identifier:	1-(4-methoxyphenyl)-6-{4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl}-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one

NMP

NMP
Name:	2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
Formula:	C17 H32 N6 O3 S
SMILES:	O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C
InChi:	InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1
Definition date:	2002-07-09
Last modified:	2011-06-04
Identifier:	N-[(2R)-2-carbamimidamido-2-cyclohexylacetyl]glycyl-N-(3-sulfanylpropyl)-L-alaninamide

50X

50X
Name:	(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
Formula:	C28 H26 Cl F3 N4 O4 S
SMILES:	O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
InChi:	InChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/m1/s1
Definition date:	2010-01-22
Last modified:	2011-06-04
Identifier:	(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide

PFZ

PFZ
Name:	1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE
Formula:	C17 H22 Cl2 N2 O
SMILES:	Clc1ccc(c(Cl)c1)C(O)(CCCCCC)Cn2ccnc2
InChi:	InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol

PM9

PM9
Name:	(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID
Formula:	C13 H19 N2 O7 P S
SMILES:	O=C(O)/C(=N/C=C1C(O)=C(NC=C1COP(=O)(O)O)C)CCSC
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
Definition date:	2008-01-14
Last modified:	2011-06-04
Identifier:	(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid

QIG

QIG
Name:	N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
Formula:	C21 H16 N6
SMILES:	n1c(cccc1c3nc2c(cccc2)c(n3)Nc4cc5c(cc4)nnc5)C
InChi:	InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
Definition date:	2009-04-06
Last modified:	2011-06-04
Identifier:	N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine

BMU

BMU
Name:	1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA
Formula:	C15 H19 Cl N4 O
SMILES:	O=C(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2
InChi:	InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
Definition date:	2002-02-01
Last modified:	2011-06-04
Identifier:	1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea

BTS

BTS
Name:	3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID
Formula:	C10 H11 N O3 S3
SMILES:	O=S(=O)(O)CCCSc1nc2ccccc2s1
InChi:	InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
Definition date:	2004-03-29
Last modified:	2011-06-04
Identifier:	3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

224931

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