Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 5225 results BIRD

YMZ

YMZ
Name:	Mefloquine
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:	2017-01-30
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	(~{R})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

QUJ

QUJ
Name:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid
Formula:	C14 H16 N2 O3
SMILES:	CC(C)COc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)
Definition date:	2016-05-24
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid

7DN

7DN
Name:	2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
Formula:	C30 H35 N3 O3
SMILES:	OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5
InChi:	InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1
Definition date:	2016-10-11
Last modified:	2017-02-24
Release date:	2017-03-01
Identifier:	2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid

7FF

7FF
Name:	methyl 6-azanyl-3,4-dihydro-2H-quinoline-1-carboxylate
Formula:	C11 H14 N2 O2
SMILES:	COC(=O)N1CCCc2cc(N)ccc12
InChi:	InChI=1S/C11H14N2O2/c1-15-11(14)13-6-2-3-8-7-9(12)4-5-10(8)13/h4-5,7H,2-3,6,12H2,1H3
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	methyl 6-azanyl-3,4-dihydro-2~{H}-quinoline-1-carboxylate

7FV

7FV
Name:	[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone
Formula:	C27 H24 N2 O3
SMILES:	C[CH]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C
InChi:	InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone

7FW

7FW
Name:	~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide
Formula:	C31 H26 N4 O4
SMILES:	CN(Cc1ccc2nccnc2c1)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(O)cc5O
InChi:	InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3
Definition date:	2016-10-19
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide

67T

67T
Name:	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
Formula:	C21 H17 Cl N8 O
SMILES:	C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N
InChi:	InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1
Definition date:	2016-02-15
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile

68R

68R
Name:	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
Formula:	C25 H19 Cl N8 O
SMILES:	C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O
InChi:	InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1
Definition date:	2016-02-17
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one

6AV

6AV
Name:	5-chloro-2-(1H-imidazol-1-yl)aniline
Formula:	C9 H8 Cl N3
SMILES:	n2(c1ccc(Cl)cc1N)ccnc2
InChi:	InChI=1S/C9H8ClN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
Definition date:	2016-02-26
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-chloro-2-(1H-imidazol-1-yl)aniline

7L6

7L6
Name:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
Formula:	C20 H29 N5 O3
SMILES:	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(CC3)C)N4CCOCC4
InChi:	InChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)
Definition date:	2016-11-08
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine

918

918
Name:	5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Formula:	C18 H21 F3 N6 O
SMILES:	Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
InChi:	InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-3-1-2-4-26)25-17(24-14)27-5-7-28-8-6-27/h9-11H,1-8H2,(H2,22,23)
Definition date:	2016-10-31
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

U53

U53
Name:	ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
Formula:	C16 H16 N2 O3 S
SMILES:	CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChi:	InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate

YN4

YN4
Name:	ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
Formula:	C25 H27 N5 O3 S
SMILES:	CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
InChi:	InChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	ethyl 4-(2-cyanoethylsulfanyl)-6-[(6-piperazin-1-ylpyridin-3-yl)methoxy]quinoline-3-carboxylate

QBY

QBY
Name:	6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)
Formula:	C23 H24 N2 O3 S
SMILES:	CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
InChi:	InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	(4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone

E7T

E7T
Name:	5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
Formula:	C22 H19 F5 N2 O3
SMILES:	CC[CH]1C[C](O)([CH](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F
InChi:	InChI=1S/C22H19F5N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10-,20+,21-/m1/s1
Definition date:	2016-04-27
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

82V

82V
Name:	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
Formula:	C19 H17 N O5 S
SMILES:	C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O
InChi:	InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one

82Y

82Y
Name:	N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
Formula:	C18 H16 N2 O5 S
SMILES:	c1cc(ccc1C(NO)=O)c2c3c(sc2)C(C=C(O3)N4CCOCC4)=O
InChi:	InChI=1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22)
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide

837

837
Name:	ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
Formula:	C20 H19 N O5 S
SMILES:	c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
InChi:	InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate

N48

N48
Name:	4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
Formula:	C19 H17 N3 O4 S
SMILES:	O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
InChi:	InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3
Definition date:	2016-08-30
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide

T7X

T7X
Name:	Phosphatidylinositol
Formula:	C47 H83 O13 P
SMILES:	C1(C(C(C(C(C1O)O)O)O)O)OP(OCC(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
InChi:	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
Definition date:	2016-02-02
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate

66L

66L
Name:	N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Formula:	C31 H29 F2 N5 O5
SMILES:	C1COCCN1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(C(=O)Nc5ccc(F)cc5)CC6)=O
InChi:	InChI=1S/C31H29F2N5O5/c32-20-1-3-21(4-2-20)36-29(39)31(8-9-31)30(40)37-22-5-6-27(24(33)17-22)43-26-7-10-34-25-18-28(35-19-23(25)26)42-16-13-38-11-14-41-15-12-38/h1-7,10,17-19H,8-9,11-16H2,(H,36,39)(H,37,40)
Definition date:	2016-02-04
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

7KQ

7KQ
Name:	(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
Formula:	C31 H31 N5 O5 S
SMILES:	c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N
InChi:	InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione

7KR

7KR
Name:	(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Formula:	C31 H31 N5 O4 S
SMILES:	c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O
InChi:	InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

7KS

7KS
Name:	(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Formula:	C34 H34 F3 N5 O5 S
SMILES:	c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
InChi:	InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

7VS

7VS
Name:	(4E)-4-hydrazinylidene-1,4-dihydroquinoline
Formula:	C9 H9 N3
SMILES:	NN=C1c2c(NC=C1)cccc2
InChi:	InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)
Definition date:	2016-12-08
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(4E)-4-hydrazinylidene-1,4-dihydroquinoline

<123 124 125 126 127 128 129130131 132 133 134 135 136 137 138 >

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon