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PDB Info pages Status search Chemie search: 5252 results BIRD

VHZ

VHZ
Name:	(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
Formula:	C19 H17 Cl N6 O2
SMILES:	CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChi:	InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m1/s1
Synonyms:	(2R)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
Definition date:	2021-05-18
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{R})-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1~{H}-quinolin-4-yl]amino]-~{N}-methyl-propanamide

VJ2

VJ2
Name:	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
Formula:	C23 H20 Cl N7 O
SMILES:	CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13
InChi:	InChI=1S/C23H20ClN7O/c1-23(2,22-27-8-4-9-28-22)30-18-12-20(32)31(3)19-6-5-14(11-15(18)19)29-17-7-10-26-21(24)16(17)13-25/h4-12,30H,1-3H3,(H,26,29)
Synonyms:	2-Chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
Definition date:	2021-05-18
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

VJ5

VJ5
Name:	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
Formula:	C22 H18 Cl N7 O
SMILES:	C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4
InChi:	InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1
Synonyms:	2-Chloro-4-[[1-methyl-2-oxo-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
Definition date:	2021-05-18
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1~{R})-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile

VJN

VJN
Name:	8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C14 H13 N O2 S
SMILES:	CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)
Definition date:	2021-05-20
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

0SI

0SI
Name:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C18 H13 N O2 S
SMILES:	O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
InChi:	InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
Definition date:	2021-06-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

0UI

0UI
Name:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C11 H7 N O2 S
SMILES:	Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
Definition date:	2021-06-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one

1O7

1O7
Name:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C13 H11 N O2 S
SMILES:	CCOc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

1OI

1OI
Name:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C12 H9 N O2 S
SMILES:	COc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

1H9

1H9
Name:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C18 H12 Br N O2 S
SMILES:	Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
InChi:	InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one

53D

53D
Name:	1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
Formula:	C24 H34 F N5 O2
SMILES:	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
InChi:	InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
Definition date:	2021-08-19
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

92W

92W
Name:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
Formula:	C18 H24 N4 O3 S
SMILES:	O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChi:	InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

93I

93I
Name:	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
Formula:	C21 H24 N4 O2
SMILES:	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChi:	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
Definition date:	2021-10-04
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

H8O

H8O
Name:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
Formula:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
Definition date:	2020-11-27
Last modified:	2021-11-26
Release date:	2021-12-01
Identifier:	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

7IK

7IK
Name:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
Formula:	C14 H22 N4 O2
SMILES:	CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
InChi:	InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

7IQ

7IQ
Name:	(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one
Formula:	C14 H20 N4 O2
SMILES:	O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C
InChi:	InChI=1S/C14H20N4O2/c1-9-8-20-6-5-17(9)13-7-12-14(19)15-10-3-2-4-11(10)18(12)16-13/h7,9-11H,2-6,8H2,1H3,(H,15,19)/t9-,10+,11-/m1/s1
Definition date:	2021-08-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one

S95

S95
Name:	isoquinoline-5-sulfonic acid
Formula:	C9 H7 N O3 S
SMILES:	O[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
Definition date:	2020-11-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	isoquinoline-5-sulfonic acid

S9B

S9B
Name:	isoquinoline-5-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	OC(=O)c1cccc2cnccc12
InChi:	InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
Definition date:	2020-11-12
Last modified:	2021-11-19
Release date:	2021-11-24
Identifier:	isoquinoline-5-carboxylic acid

ZR1

ZR1
Name:	(1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
Formula:	C22 H23 F3 N4 O3
SMILES:	FC(F)c1cc(OC2CC(C(O)C2O)n2ccc3c(C)ncnc32)c2CNCCc2c1F
InChi:	InChI=1S/C22H23F3N4O3/c1-10-11-3-5-29(22(11)28-9-27-10)15-7-17(20(31)19(15)30)32-16-6-13(21(24)25)18(23)12-2-4-26-8-14(12)16/h3,5-6,9,15,17,19-21,26,30-31H,2,4,7-8H2,1H3/t15-,17+,19+,20-/m1/s1
Definition date:	2021-05-21
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	(1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

YA3

YA3
Name:	2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
Formula:	C41 H41 Cl N12 O6 S
SMILES:	Cc8c(C)c7C(c1ccc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cccc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5)c6nnc(n6c7s8)C
InChi:	InChI=1S/C41H41ClN12O6S/c1-21-22(2)61-41-34(21)36(24-9-11-25(42)12-10-24)46-29(37-50-48-23(3)53(37)41)17-32(56)45-18-26-20-52(51-49-26)16-5-4-15-43-33(57)19-44-28-8-6-7-27-35(28)40(60)54(39(27)59)30-13-14-31(55)47-38(30)58/h6-12,20,29-30,44H,4-5,13-19H2,1-3H3,(H,43,57)(H,45,56)(H,47,55,58)/t29-,30?/m0/s1
Definition date:	2020-05-11
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	N-(4-{4-[({[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetyl}amino)methyl]-1H-1,2,3-triazol-1-yl}butyl)-N~2~-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]glycinamide

0NI

0NI
Name:	Aurachin D
Formula:	C25 H33 N O
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O
InChi:	InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16-
Synonyms:	2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one
Definition date:	2021-06-09
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	2-methyl-3-[(6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

H7R

H7R
Name:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
Formula:	C18 H21 N3 O S3
SMILES:	COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
InChi:	InChI=1S/C18H21N3OS3/c1-22-12-3-4-14-13(9-12)16(24-10-11-5-7-19-8-6-11)15-17(20-14)25-18(21-15)23-2/h3-4,9,11,19H,5-8,10H2,1-2H3
Definition date:	2020-11-24
Last modified:	2021-11-12
Release date:	2021-11-17
Identifier:	7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline

TUH

TUH
Name:	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C20 H20 N4 O3
SMILES:	O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChi:	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
Synonyms:	Ganetespib
Definition date:	2011-10-07
Last modified:	2021-11-08
Release date:	2012-09-14
Identifier:	5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

H3F

H3F
Name:	Tafenoquine
Formula:	C24 H28 F3 N3 O3
SMILES:	COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(N[CH](C)CCCN)c2n1
InChi:	InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1
Synonyms:	(4S)-N4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
Definition date:	2020-10-30
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	(4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

I9G

I9G
Name:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline
Formula:	C26 H33 N7 O7 S
SMILES:	C7(O)C(O)C(N1CCN(CC1)c2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)OC(C7O)C(=O)O
InChi:	InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1
Synonyms:	UNC10201652-glucuronic acid conjugate
Definition date:	2017-11-15
Last modified:	2021-11-05
Release date:	2021-11-10
Identifier:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

ZRP

ZRP
Name:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
Formula:	C23 H28 N4 O
SMILES:	CNC(=O)c1cnc2ccc(cc2c1Nc1ccccc1)NCCCCCC
InChi:	InChI=1S/C23H28N4O/c1-3-4-5-9-14-25-18-12-13-21-19(15-18)22(20(16-26-21)23(28)24-2)27-17-10-7-6-8-11-17/h6-8,10-13,15-16,25H,3-5,9,14H2,1-2H3,(H,24,28)(H,26,27)
Definition date:	2021-05-25
Last modified:	2021-10-29
Release date:	2021-11-03
Identifier:	4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide

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