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: 43884 results BIRD

J3Y

J3Y
Name:	[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
Formula:	C23 H24 F N7 O2
SMILES:	c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F
InChi:	InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
Definition date:	2018-08-08
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone

J4M

J4M
Name:	N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
Formula:	C18 H16 F2 N6
SMILES:	c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
InChi:	InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
Definition date:	2018-08-10
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

A5Y

A5Y
Name:	6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C21 H17 F N4 O2 S
SMILES:	N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5
InChi:	InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
Definition date:	2017-07-07
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

L4Y

L4Y
Name:	(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
Formula:	C19 H22 N4 O3
SMILES:	C4c3c(c(C(=O)NC1C(N(c2c(OC1)cccc2)C)=O)nn3)CC(C4)C
InChi:	InChI=1S/C19H22N4O3/c1-11-7-8-13-12(9-11)17(22-21-13)18(24)20-14-10-26-16-6-4-3-5-15(16)23(2)19(14)25/h3-6,11,14H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14+/m1/s1
Definition date:	2019-02-06
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

B6L

B6L
Name:	2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
Formula:	C25 H20 F7 N O4 S
SMILES:	c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O
InChi:	InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)
Definition date:	2019-01-17
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide

B8O

B8O
Name:	2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C21 H25 N5 O3
SMILES:	C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
InChi:	InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
Definition date:	2019-01-22
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

BQ9

BQ9
Name:	(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
Formula:	C29 H50 O5
SMILES:	C(=O)(CCCC=CCC=[C@H]C[C@H]=CCC)OC(CO)COC(CCCCCCCCCCC)=O
InChi:	InChI=1S/C29H50O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h5,7,11,13,16,18,27,30H,3-4,6,8-10,12,14-15,17,19-26H2,1-2H3/b7-5+,13-11+,18-16+/t27-/m1/s1
Definition date:	2019-02-28
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate

K47

K47
Name:	[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
Formula:	C22 H29 N7 O3
SMILES:	n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
InChi:	InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1
Definition date:	2018-10-26
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone

K4A

K4A
Name:	1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Formula:	C23 H26 N10 O
SMILES:	n1(c6c(nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4=O)nccc5)ncn6)C
InChi:	InChI=1S/C23H26N10O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34)
Definition date:	2018-10-26
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

K4K

K4K
Name:	(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
Formula:	C17 H18 N2 O3 S
SMILES:	O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
InChi:	InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

BYO

BYO
Name:	(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione
Formula:	C22 H25 N O2
SMILES:	C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
InChi:	InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15-,17+,19+,22+/m1/s1
Definition date:	2019-03-29
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	(3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione

ERJ

ERJ
Name:	9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
Formula:	C14 H14 N4 O4 S
SMILES:	n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)c4cscc4
InChi:	InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
Definition date:	2018-01-30
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine

ERP

ERP
Name:	6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
Formula:	C24 H20 N4 O4
SMILES:	n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1
Definition date:	2018-01-30
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine

ERS

ERS
Name:	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
Formula:	C20 H24 N6 O4
SMILES:	n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5
InChi:	InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
Definition date:	2018-01-30
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol (non-preferred name)

EUQ

EUQ
Name:	2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
Formula:	C27 H31 Cl N10 O2
SMILES:	CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
InChi:	InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)
Definition date:	2018-04-19
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

FCQ

FCQ
Name:	5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C22 H25 N7 S
SMILES:	CC(C)c1[nH]nc2c(NCc3ccc(cc3)c4ccccn4)nc(SCCN)nc12
InChi:	InChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27)
Definition date:	2018-06-20
Last modified:	2019-04-26
Release date:	2019-05-01
Identifier:	5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

H9H

H9H
Name:	1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
Formula:	C28 H35 N5 O3 S
SMILES:	CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N
InChi:	InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide

HB8

HB8
Name:	[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:	C13 H17 B N O5 S
SMILES:	CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)O
InChi:	InChI=1S/C13H17BNO5S/c1-13(2,3)20-12(16)15-9-6-4-5-8-7-10(14(17,18)19)21-11(8)9/h4-7,17-19H,1-3H3,(H,15,16)/q-1
Definition date:	2018-12-04
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

HCH

HCH
Name:	(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
Formula:	C9 H8 B O5 S
SMILES:	OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
InChi:	InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide

HCQ

HCQ
Name:	[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:	C9 H11 B N O3 S
SMILES:	NCc1ccc2sc(cc2c1)[B-](O)(O)O
InChi:	InChI=1S/C9H11BNO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5,11H2/q-1
Definition date:	2018-12-03
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	[5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide

HJM

HJM
Name:	(5beta)-12-methoxyibogamine
Formula:	C20 H26 N2 O
SMILES:	N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
InChi:	InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
Definition date:	2018-07-06
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	(5beta)-12-methoxyibogamine

KU1

KU1
Name:	N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
Formula:	C11 H9 N3 O4
SMILES:	C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O
InChi:	InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)
Definition date:	2019-01-14
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine

HRS

HRS
Name:	5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide
Formula:	C10 H7 Br N2 O4 S2
SMILES:	c1(sc(cc1)Br)S(Nc2ccc(cc2)N(=O)=O)(=O)=O
InChi:	InChI=1S/C10H7BrN2O4S2/c11-9-5-6-10(18-9)19(16,17)12-7-1-3-8(4-2-7)13(14)15/h1-6,12H
Definition date:	2018-07-18
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide

KEJ

KEJ
Name:	N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C18 H15 Cl N6 O2
SMILES:	c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChi:	InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
Definition date:	2018-11-29
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

KEP

KEP
Name:	N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C18 H13 Cl F2 N6 O2
SMILES:	c1(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChi:	InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
Definition date:	2018-11-29
Last modified:	2019-04-19
Release date:	2019-04-24
Identifier:	N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

<975 976 977 978 979 980 981982983 984 985 986 987 988 989 990 >

238582

数据于2025-07-09公开中

PDB statistics

PDBj update info

Contact PDBj

numon