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PDB Info pages Status search Chemie search: 7241 results BIRD

J3N

J3N
Name:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C20 H22 N8 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
Definition date:	2019-01-18
Last modified:	2019-05-29
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

GNY

GNY
Name:	4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid
Formula:	C13 H13 N O3
SMILES:	c2c(c(c1c(c(C(C)C)ccc1)n2)O)C(O)=O
InChi:	InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)
Definition date:	2018-05-30
Last modified:	2019-05-24
Release date:	2019-05-29
Identifier:	4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid

N73

N73
Name:	(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
Formula:	C20 H24 N2 O5 S
SMILES:	CC(C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2
InChi:	InChI=1S/C20H24N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/t19-/m1/s1
Definition date:	2014-12-19
Last modified:	2019-05-17
Release date:	2015-04-22
Identifier:	(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide

9ZC

9ZC
Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
Formula:	C21 H23 N3 O4
SMILES:	c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChi:	InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
Definition date:	2018-09-07
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide

EYQ

EYQ
Name:	~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
Formula:	C25 H31 N7 O2
SMILES:	C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5CC5)ncc4C
InChi:	InChI=1S/C25H31N7O2/c1-15-13-27-25(30-24(34)17-7-8-17)29-21(15)19-14-26-22-18(19)5-4-6-20(22)28-23(33)16(2)32-11-9-31(3)10-12-32/h4-6,13-14,16-17,26H,7-12H2,1-3H3,(H,28,33)(H,27,29,30,34)/t16-/m1/s1
Definition date:	2018-05-04
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide

EZ2

EZ2
Name:	~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
Formula:	C22 H21 N5 O2
SMILES:	C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
InChi:	InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1
Definition date:	2018-05-08
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide

J0B

J0B
Name:	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H17 I N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:	InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

J0E

J0E
Name:	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C19 H22 N6 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:	InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

J3H

J3H
Name:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:	C13 H18 N6 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:	InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2019-01-17
Last modified:	2019-05-17
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

KE7

KE7
Name:	4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
Formula:	C25 H29 Cl F3 N5 O4
SMILES:	c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl)Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C
InChi:	InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1
Definition date:	2018-11-28
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide

F8Z

F8Z
Name:	1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
Formula:	C32 H38 N4 O7
SMILES:	COc1ccc(NC(=O)Nc2ccc3O[CH](CN(C)Cc4ccc5OCOc5c4)[CH](C)CN([CH](C)CO)C(=O)c3c2)cc1
InChi:	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1
Definition date:	2018-06-10
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

FKB

FKB
Name:	(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide
Formula:	C14 H19 N9 O
SMILES:	NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
InChi:	InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1
Definition date:	2018-07-16
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide

HRE

HRE
Name:	4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
Formula:	C27 H25 Cl N8 O3
SMILES:	COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
InChi:	InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
Definition date:	2018-12-17
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile

HRH

HRH
Name:	(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Formula:	C21 H18 Cl2 F N3 O
SMILES:	CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
InChi:	InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1
Definition date:	2018-12-18
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

HRT

HRT
Name:	(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
Formula:	C28 H27 Cl2 N5 O3
SMILES:	COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](C)c4cccc(Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C
InChi:	InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
Definition date:	2018-12-18
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

J5H

J5H
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] naphthalene-2-carbothioate
Formula:	C32 H42 N7 O17 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4
InChi:	InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1
Definition date:	2019-01-30
Last modified:	2019-05-10
Release date:	2019-05-15
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] naphthalene-2-carbothioate

ZZD

ZZD
Name:	S-TRITYL-L-CYSTEINE
Formula:	C22 H21 N O2 S
SMILES:	O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
Definition date:	2009-07-23
Last modified:	2019-05-07
Identifier:	S-trityl-L-cysteine

T0I

T0I
Name:	(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
Formula:	C12 H13 N3 O4
SMILES:	N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
InChi:	InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1
Definition date:	2011-01-31
Last modified:	2019-05-07
Identifier:	(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid

SXE

SXE
Name:	O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
Formula:	C8 H19 N2 O5 P
SMILES:	O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:	InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
Definition date:	2007-02-13
Last modified:	2019-05-06
Identifier:	O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine

LDD

LDD
Name:	(azepan-1-yl)(4-methoxyphenyl)methanone
Formula:	C14 H19 N O2
SMILES:	N1(CCCCCC1)C(c2ccc(cc2)OC)=O
InChi:	InChI=1S/C14H19NO2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	(azepan-1-yl)(4-methoxyphenyl)methanone

LDJ

LDJ
Name:	2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide
Formula:	C10 H15 N3 O2 S
SMILES:	N(/C(C(C)C)=O)=C2NN=C(C1OCCC1)S2
InChi:	InChI=1S/C10H15N3O2S/c1-6(2)8(14)11-10-13-12-9(16-10)7-4-3-5-15-7/h6-7H,3-5H2,1-2H3,(H,11,13,14)/t7-/m0/s1
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide

LES

LES
Name:	(3S)-N-(pyrimidin-2-yl)azepan-3-amine
Formula:	C10 H16 N4
SMILES:	N(C1CNCCCC1)c2ncccn2
InChi:	InChI=1S/C10H16N4/c1-2-5-11-8-9(4-1)14-10-12-6-3-7-13-10/h3,6-7,9,11H,1-2,4-5,8H2,(H,12,13,14)/t9-/m0/s1
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	(3S)-N-(pyrimidin-2-yl)azepan-3-amine

LEY

LEY
Name:	N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
Formula:	C14 H16 F N3 O
SMILES:	n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C
InChi:	InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide

LF4

LF4
Name:	N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
Formula:	C14 H16 F N3 O
SMILES:	n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O
InChi:	InChI=1S/C14H16FN3O/c1-9(2)12-7-13(18-17-12)14(19)16-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

LJ7

LJ7
Name:	N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
Formula:	C14 H16 F N3 O
SMILES:	n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C
InChi:	InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)
Definition date:	2019-02-22
Last modified:	2019-05-03
Release date:	2019-05-08
Identifier:	N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

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