Chemie Search results for query - 日本蛋白质结构数据库

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: 44357 results BIRD

HHZ

HHZ
Name:	[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C18 H26 N5 O15 P3
SMILES:	Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
InChi:	InChI=1S/C18H26N5O15P3/c19-17-16-11(2-1-3-20-14(26)9-34-5-4-24)7-23(18(16)22-10-21-17)15-6-12(25)13(36-15)8-35-40(30,31)38-41(32,33)37-39(27,28)29/h7,10,12-13,15,24-25H,3-6,8-9H2,(H,20,26)(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t12-,13+,15+/m0/s1
Definition date:	2018-12-07
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

HVH

HVH
Name:	~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
Formula:	C25 H34 N6 O
SMILES:	CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1
InChi:	InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)
Definition date:	2018-12-20
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

G92

G92
Name:	[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Formula:	C23 H22 F3 N3 O4
SMILES:	COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
InChi:	InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3
Definition date:	2018-09-07
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone

A50

A50
Name:	2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
Formula:	C26 H31 N O3 S
SMILES:	c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3
InChi:	InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3
Definition date:	2018-09-21
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol

A59

A59
Name:	2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
Formula:	C26 H29 N O3 S
SMILES:	c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
InChi:	InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
Definition date:	2018-09-21
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol

G9E

G9E
Name:	[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Formula:	C22 H21 F3 N4 O3
SMILES:	COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
InChi:	InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
Definition date:	2018-09-07
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

9AU

9AU
Name:	4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
Formula:	C24 H30 O3
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
InChi:	InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+
Definition date:	2018-02-26
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

9FO

9FO
Name:	3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
Formula:	C40 H82 O21
SMILES:	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChi:	InChI=1S/C40H82O21/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h41-42H,1-40H2
Definition date:	2018-04-09
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol

GKZ

GKZ
Name:	1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
Formula:	C24 H28 Cl N4 O3
SMILES:	Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
InChi:	InChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)/p+1
Definition date:	2018-09-28
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide

BXE

BXE
Name:	[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
Formula:	C4 H9 N6 O
SMILES:	[NH3+]NC(=O)CCc1n[nH]nn1
InChi:	InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium

9M6

9M6
Name:	2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:	C27 H29 N O3 S
SMILES:	OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:	InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1
Definition date:	2018-06-03
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

9MC

9MC
Name:	2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:	C27 H29 N O3 S
SMILES:	OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:	InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1
Definition date:	2018-06-03
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

9ML

9ML
Name:	2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:	C27 H31 N O3 S
SMILES:	CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:	InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1
Definition date:	2018-06-03
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

9N0

9N0
Name:	2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:	C26 H29 N O3 S
SMILES:	CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
InChi:	InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1
Definition date:	2018-06-03
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

9N3

9N3
Name:	2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
Formula:	C25 H29 N O3 S
SMILES:	CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
InChi:	InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3
Definition date:	2018-06-03
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol

B8X

B8X
Name:	2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Formula:	C25 H27 N O3 S
SMILES:	CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:	InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1
Definition date:	2019-01-24
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

KUV

KUV
Name:	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Formula:	C20 H22 F3 N7 O S
SMILES:	n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C(F)CC4)N)C
InChi:	InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
Definition date:	2019-01-16
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

GNK

GNK
Name:	(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
Formula:	C15 H18 Cl N O
SMILES:	Clc1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
InChi:	InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+
Definition date:	2018-09-28
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

GNW

GNW
Name:	1-[(3-chlorophenyl)methyl]piperazine
Formula:	C11 H15 Cl N2
SMILES:	Clc1cccc(CN2CCNCC2)c1
InChi:	InChI=1S/C11H15ClN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-[(3-chlorophenyl)methyl]piperazine

GNZ

GNZ
Name:	(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one
Formula:	C16 H18 F3 N O
SMILES:	FC(F)(F)c1ccc(CCN2[CH]3CC[CH]2CC(=O)C3)cc1
InChi:	InChI=1S/C16H18F3NO/c17-16(18,19)12-3-1-11(2-4-12)7-8-20-13-5-6-14(20)10-15(21)9-13/h1-4,13-14H,5-10H2/t13-,14+
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one

GO2

GO2
Name:	1-(1,3-benzothiazol-2-yl)guanidine
Formula:	C8 H8 N4 S
SMILES:	NC(=N)Nc1sc2ccccc2n1
InChi:	InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-(1,3-benzothiazol-2-yl)guanidine

GO5

GO5
Name:	(1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
Formula:	C16 H20 Cl N O
SMILES:	Clc1ccc(CCN2[CH]3CCC[CH]2CC(=O)C3)cc1
InChi:	InChI=1S/C16H20ClNO/c17-13-6-4-12(5-7-13)8-9-18-14-2-1-3-15(18)11-16(19)10-14/h4-7,14-15H,1-3,8-11H2/t14-,15+
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{R},5~{S})-9-[2-(4-chlorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

GO8

GO8
Name:	8-propan-2-ylsulfanyl-7~{H}-purin-6-amine
Formula:	C8 H11 N5 S
SMILES:	CC(C)Sc1[nH]c2c(N)ncnc2n1
InChi:	InChI=1S/C8H11N5S/c1-4(2)14-8-12-5-6(9)10-3-11-7(5)13-8/h3-4H,1-2H3,(H3,9,10,11,12,13)
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	8-propan-2-ylsulfanyl-7~{H}-purin-6-amine

GOE

GOE
Name:	1-(6-methylpyridin-2-yl)-3-propyl-urea
Formula:	C10 H15 N3 O
SMILES:	CCCNC(=O)Nc1cccc(C)n1
InChi:	InChI=1S/C10H15N3O/c1-3-7-11-10(14)13-9-6-4-5-8(2)12-9/h4-6H,3,7H2,1-2H3,(H2,11,12,13,14)
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-(6-methylpyridin-2-yl)-3-propyl-urea

GON

GON
Name:	1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide
Formula:	C23 H26 N4 O3
SMILES:	NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1
InChi:	InChI=1S/C23H26N4O3/c24-23(29)17-8-10-27(11-9-17)12-13-30-18-6-7-19(21(28)14-18)22-20(15-25-26-22)16-4-2-1-3-5-16/h1-7,14-15,17,28H,8-13H2,(H2,24,29)(H,25,26)
Definition date:	2018-10-01
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide

<1011 1012 1013 1014 1015 1016 101710181019 1020 1021 1022 1023 1024 1025 1026 >

246031

数据于2025-12-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon