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: 35504 results BIRD

8MB

8MB
Name:	(~{E})-3-(4-methylphenyl)prop-2-enoic acid
Formula:	C10 H10 O2
SMILES:	Cc1ccc(cc1)C=CC(O)=O
InChi:	InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
Definition date:	2017-02-11
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(~{E})-3-(4-methylphenyl)prop-2-enoic acid

8MK

8MK
Name:	(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
Formula:	C10 H10 O2
SMILES:	CC(=O)C=Cc1ccc(O)cc1
InChi:	InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+
Definition date:	2017-02-11
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one

8MN

8MN
Name:	2-(4-chlorophenyl)sulfanylethanehydrazide
Formula:	C8 H9 Cl N2 O S
SMILES:	NNC(=O)CSc1ccc(Cl)cc1
InChi:	InChI=1S/C8H9ClN2OS/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
Definition date:	2017-02-11
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(4-chlorophenyl)sulfanylethanehydrazide

8MQ

8MQ
Name:	2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
Formula:	C17 H22 N2 O
SMILES:	CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
InChi:	InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3
Definition date:	2017-02-12
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one

8MT

8MT
Name:	4,5-bis(bromanyl)thiophene-2-carbohydrazide
Formula:	C5 H4 Br2 N2 O S
SMILES:	NNC(=O)c1sc(Br)c(Br)c1
InChi:	InChI=1S/C5H4Br2N2OS/c6-2-1-3(5(10)9-8)11-4(2)7/h1H,8H2,(H,9,10)
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4,5-bis(bromanyl)thiophene-2-carbohydrazide

8MW

8MW
Name:	2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid
Formula:	C12 H12 N2 O2 S
SMILES:	Cc1nc(nc2sc(C(O)=O)c(C)c12)C3CC3
InChi:	InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-cyclopropyl-4,5-dimethyl-thieno[2,3-d]pyrimidine-6-carboxylic acid

8MZ

8MZ
Name:	5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one
Formula:	C10 H8 N4 O S
SMILES:	Nc1scc(n1)c2ccc3NC(=O)Nc3c2
InChi:	InChI=1S/C10H8N4OS/c11-9-12-8(4-16-9)5-1-2-6-7(3-5)14-10(15)13-6/h1-4H,(H2,11,12)(H2,13,14,15)
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one

8N2

8N2
Name:	(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
Formula:	C11 H12 O4
SMILES:	COc1cccc(C=CC(O)=O)c1OC
InChi:	InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid

8N5

8N5
Name:	2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one
Formula:	C10 H8 N2 O S
SMILES:	O=C1NNC2=C1SCc3ccccc23
InChi:	InChI=1S/C10H8N2OS/c13-10-9-8(11-12-10)7-4-2-1-3-6(7)5-14-9/h1-4H,5H2,(H2,11,12,13)
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one

8N8

8N8
Name:	3,4-bis(bromanyl)thiophene-2-carboxylic acid
Formula:	C5 H2 Br2 O2 S
SMILES:	OC(=O)c1scc(Br)c1Br
InChi:	InChI=1S/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	3,4-bis(bromanyl)thiophene-2-carboxylic acid

8NE

8NE
Name:	[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
Formula:	C8 H8 F3 N2
SMILES:	NC(=[NH2+])c1ccc(cc1)C(F)(F)F
InChi:	InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1
Definition date:	2017-02-13
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium

9AJ

9AJ
Name:	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one
Formula:	C37 H44 N8 O4
SMILES:	c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
InChi:	InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
Definition date:	2017-04-14
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one

DV4

DV4
Name:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
Formula:	C22 H28 N8 O4
SMILES:	c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(c3cc(cn3C)NC(C)=O)=O)C
InChi:	InChI=1S/C22H28N8O4/c1-14(31)24-16-10-17(29(3)12-16)21(33)27-18-13-30(4)20(26-18)22(34)23-8-5-6-19(32)25-15-7-9-28(2)11-15/h7,9-13H,5-6,8H2,1-4H3,(H,23,34)(H,24,31)(H,25,32)(H,27,33)
Definition date:	2017-11-08
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide

DY2

DY2
Name:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
Formula:	C23 H17 F3 N2 O3
SMILES:	COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4
InChi:	InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
Definition date:	2018-02-05
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol

E5E

E5E
Name:	Noradrenaline
Formula:	C8 H12 N O3
SMILES:	[NH3+]C[CH](O)c1ccc(O)c(O)c1
InChi:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1
Definition date:	2018-02-19
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]azanium

E7S

E7S
Name:	(5,6-dimethyl-1H-benzimidazol-2-yl)methanol
Formula:	C10 H12 N2 O
SMILES:	c21c(cc(C)c(c1)C)nc(CO)n2
InChi:	InChI=1S/C10H12N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
Definition date:	2017-12-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	(5,6-dimethyl-1H-benzimidazol-2-yl)methanol

E7V

E7V
Name:	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
Formula:	C25 H19 Br Cl2 N2 O3 S
SMILES:	c32c(cc(Sc1cc(c(Cl)cc1)Cl)cc2Br)n(c(c3)C(O)=O)Cc4ccc(cc4)C(=O)N(C)C
InChi:	InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)
Definition date:	2017-12-06
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid

D86

D86
Name:	[azanyl(piperidin-1-yl)methylidene]azanium
Formula:	C6 H14 N3
SMILES:	NC(=[NH2+])N1CCCCC1
InChi:	InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/p+1
Definition date:	2016-12-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[azanyl(piperidin-1-yl)methylidene]azanium

AOK

AOK
Name:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
Formula:	C25 H26 Cl N3
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C)cc4n3)cc2Cl
InChi:	InChI=1S/C25H26ClN3/c1-3-19-6-4-5-7-20(19)21-10-9-18(15-22(21)26)16-27-13-12-25-28-23-11-8-17(2)14-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine

AOW

AOW
Name:	[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
Formula:	C24 H24 Cl N4 O2
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](O)=O)n3)cc2Cl
InChi:	InChI=1S/C24H24ClN4O2/c1-2-17-6-3-4-7-18(17)19-11-10-16(14-20(19)25)15-26-13-12-23-27-21-8-5-9-22(29(30)31)24(21)28-23/h3-11,14,26H,2,12-13,15H2,1H3,(H,27,28)(H,30,31)/q+1
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium

AQ8

AQ8
Name:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
Formula:	C25 H26 Cl N3 O
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl
InChi:	InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine

AQT

AQT
Name:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
Formula:	C25 H26 Cl N3 O
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl
InChi:	InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine

AQW

AQW
Name:	2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:	C24 H23 Cl2 N3
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(Cl)cc4n3)cc2Cl
InChi:	InChI=1S/C24H23Cl2N3/c1-2-17-5-3-4-6-19(17)20-9-7-16(13-21(20)26)15-27-12-11-24-28-22-10-8-18(25)14-23(22)29-24/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

AU8

AU8
Name:	[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
Formula:	C13 H12 Cl2 N
SMILES:	[NH3+]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2
InChi:	InChI=1S/C13H11Cl2N/c14-11-6-9(8-16)7-12(15)13(11)10-4-2-1-3-5-10/h1-7H,8,16H2/p+1
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium

AUH

AUH
Name:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine
Formula:	C25 H27 N3 O
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC
InChi:	InChI=1S/C25H27N3O/c1-3-19-8-4-5-9-20(19)21-13-12-18(16-24(21)29-2)17-26-15-14-25-27-22-10-6-7-11-23(22)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
Definition date:	2017-08-22
Last modified:	2018-02-23
Release date:	2018-02-28
Identifier:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine

<879 880 881 882 883 884 885886887 888 889 890 891 892 893 894 >

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon