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PDB Info pages Status search Chemie search: 5215 results BIRD

84R

84R
Name:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C16 H16 N4 O2 S
SMILES:	Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
InChi:	InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84U

84U
Name:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C23 H21 F N4 O2 S
SMILES:	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84X

84X
Name:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol
Formula:	C23 H22 N4 O3
SMILES:	Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H22N4O3/c28-19-13-17(12-18(14-19)24-15-16-4-2-1-3-5-16)22-25-20-6-9-30-21(20)23(26-22)27-7-10-29-11-8-27/h1-6,9,12-14,24,28H,7-8,10-11,15H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

JLO

JLO
Name:	(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
Formula:	C18 H21 N O
SMILES:	c13cc(cc2c1N(CCC2)CCC3)[C@H]=C/C(C)=C/C=O
InChi:	InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+
Definition date:	2018-01-24
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal

9RZ

9RZ
Name:	3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C26 H31 N5 O5
SMILES:	CO[CH]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C26H31N5O5/c1-29(17-5-7-18(8-6-17)30-10-12-36-13-11-30)25(33)21-14-20-22(15-23(21)32)27-28-24(20)26(34)31-9-3-4-19(16-31)35-2/h5-8,14-15,19,32H,3-4,9-13,16H2,1-2H3,(H,27,28)/t19-/m0/s1
Definition date:	2017-07-05
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide

94C

94C
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C21 H19 Cl F2 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
InChi:	InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

94F

94F
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C22 H19 Cl F4 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
InChi:	InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

9EK

9EK
Name:	~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
Formula:	C24 H27 N5 O4
SMILES:	CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)
Definition date:	2017-05-12
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide

88U

88U
Name:	N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine
Formula:	C17 H17 N3 O
SMILES:	COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
InChi:	InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
Definition date:	2017-05-18
Last modified:	2018-04-13
Release date:	2018-04-18
Identifier:	~{N}-(4-methoxyphenyl)-~{N},2-dimethyl-quinazolin-4-amine

D6T

D6T
Name:	~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide
Formula:	C46 H50 N6 O7
SMILES:	CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(OCCOCCOCCOC)cc7C6)cc5
InChi:	InChI=1S/C46H50N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,31H,4,17-26,30H2,1-3H3,(H,48,54)
Definition date:	2018-01-03
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide

E0Y

E0Y
Name:	(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline
Formula:	C15 H27 N3 O4 S
SMILES:	O=C(O)C1C(CC(N1)C(C(O)C)CO)SC2CN(CC2)/C(=N)C
InChi:	InChI=1S/C15H27N3O4S/c1-8(20)11(7-19)12-5-13(14(17-12)15(21)22)23-10-3-4-18(6-10)9(2)16/h8,10-14,16-17,19-20H,3-7H2,1-2H3,(H,21,22)/b16-9+/t8-,10-,11-,12-,13+,14+/m1/s1
Definition date:	2017-11-22
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline

E32

E32
Name:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C17 H18 F N5 O
SMILES:	N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
InChi:	InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
Definition date:	2018-02-14
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

E3E

E3E
Name:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C18 H13 F N4 O
SMILES:	Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
InChi:	InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
Definition date:	2018-02-15
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one

E1N

E1N
Name:	12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
Formula:	C19 H22 Cl N2
SMILES:	CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2
InChi:	InChI=1S/C19H21ClN2/c1-3-11-6-12-8-13(7-11)18-17(9-12)22(2)16-10-14(20)4-5-15(16)19(18)21/h4-6,10,12-13,21H,3,7-9H2,1-2H3/p+1/t12-,13+/m0/s1
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28

Z1B

Z1B
Name:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
Formula:	C39 H49 F2 N5 O9 S
SMILES:	C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
InChi:	InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide

Z1E

Z1E
Name:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
Formula:	C34 H44 Cl F2 N5 O9 S
SMILES:	C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O
InChi:	InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide

YUI

YUI
Name:	1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
Formula:	C26 H25 Cl N4 O3
SMILES:	CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
InChi:	InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)
Definition date:	2017-04-24
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione

C51

C51
Name:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
Formula:	C25 H25 N3 O
SMILES:	c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O
InChi:	InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide

90P

90P
Name:	N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine
Formula:	C24 H37 N5 O2
SMILES:	c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
InChi:	InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)
Definition date:	2017-03-24
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine

9D5

9D5
Name:	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
Formula:	C17 H19 N3 O2
SMILES:	CN(CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
InChi:	InChI=1S/C17H19N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,16,18,21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
Definition date:	2017-05-10
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one

CWV

CWV
Name:	[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
Formula:	C15 H13 B N2 O2
SMILES:	B(O)(O)c3cccc(c2cc1ccnc(N)c1cc2)c3
InChi:	InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)
Definition date:	2017-10-05
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid

E3S

E3S
Name:	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Formula:	C26 H28 F N3 O5
SMILES:	c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
InChi:	InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1
Definition date:	2017-11-30
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

8RT

8RT
Name:	(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Formula:	C22 H21 F3 N4 O3
SMILES:	Cn1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
InChi:	InChI=1S/C22H21F3N4O3/c1-28-13-17(16-8-2-3-9-18(16)28)27-21(31)29-11-5-10-19(29)20(30)26-14-6-4-7-15(12-14)32-22(23,24)25/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
Definition date:	2017-02-28
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

9YZ

9YZ
Name:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C13 H16 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC)c2ccccc12
InChi:	InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3
Definition date:	2017-08-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

AAK

AAK
Name:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C16 H22 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12
InChi:	InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3
Definition date:	2017-08-18
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

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