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: 37927 results BIRD

06H

06H
Name:	(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:	C25 H32 N4 O3
SMILES:	C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
InChi:	InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
Definition date:	2011-04-01
Last modified:	2011-06-04

06J

06J
Name:	(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
Formula:	C26 H34 N4 O2
SMILES:	Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
InChi:	InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1
Definition date:	2011-04-01
Last modified:	2011-06-04

071

071
Name:	8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
Formula:	C23 H28 N8 O2
SMILES:	O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
InChi:	InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
Definition date:	2009-10-22
Last modified:	2011-06-04
Identifier:	8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

073

073
Name:	(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:	C32 H28 F2 N3 O5 P
SMILES:	FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:	InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
Definition date:	2006-01-05
Last modified:	2011-06-04
Identifier:	[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid

OEF

OEF
Name:	3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID
Formula:	C18 H18 Br2 O4
SMILES:	Brc2cc(cc(Br)c2Oc1cc(c(O)cc1)C(C)C)CCC(=O)O
InChi:	InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
Definition date:	2006-08-28
Last modified:	2011-06-04
Identifier:	3-{3,5-dibromo-4-[4-hydroxy-3-(1-methylethyl)phenoxy]phenyl}propanoic acid

077

077
Name:	(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
Formula:	C17 H18 O3
SMILES:	O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
InChi:	InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
Definition date:	2009-07-22
Last modified:	2011-06-04
Identifier:	(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid

WZA

WZA
Name:	(9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
Formula:	C19 H27 N O5 S
SMILES:	O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C)N
InChi:	InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
Definition date:	2009-12-03
Last modified:	2011-06-04
Identifier:	(9beta,14beta,17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl sulfamate

084

084
Name:	4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
Formula:	C28 H29 F3 N6
SMILES:	FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5
InChi:	InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
Definition date:	2003-03-25
Last modified:	2011-06-04
Identifier:	4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

088

088
Name:	3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
Formula:	C29 H24 Cl2 N2 O4
SMILES:	O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
InChi:	InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
Definition date:	2009-05-06
Last modified:	2011-06-04
Identifier:	3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid

08S

08S
Name:	3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
Formula:	C22 H20 Cl F N4 O3 S3
SMILES:	CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
InChi:	InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)
Definition date:	2010-11-19
Last modified:	2011-06-04
Identifier:	3-chloro-6-fluoro-N-[2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]ethyl]-1-benzothiophene-2-carboxamide

X0J

X0J
Name:	4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
Formula:	C42 H46 N6 O5 S2
SMILES:	[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6
InChi:	InChI=1S/C42H46N6O5S2/c1-45(2)23-22-36(31-54-38-14-7-4-8-15-38)43-40-21-20-39(29-41(40)48(50)51)55(52,53)44-42(49)34-16-18-37(19-17-34)47-26-24-46(25-27-47)30-32-10-9-13-35(28-32)33-11-5-3-6-12-33/h3-21,28-29,36,43H,22-27,30-31H2,1-2H3,(H,44,49)/t36-/m1/s1
Definition date:	2009-08-19
Last modified:	2011-06-04
Identifier:	4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide

094

094
Name:	1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
Formula:	C24 H18 Cl2 F2 N4 O S
SMILES:	Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi:	InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
Definition date:	2003-03-27
Last modified:	2011-06-04
Identifier:	1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one

096

096
Name:	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
Formula:	C23 H30 N4 O3 S
SMILES:	O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
InChi:	InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
Definition date:	2009-08-31
Last modified:	2011-06-04
Identifier:	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one

X0U

X0U
Name:	6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
Formula:	C9 H8 N2 O2 S
SMILES:	O2c3cc1sc(nc1cc3OCC2)N
InChi:	InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine

098

098
Name:	(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
Formula:	C24 H29 N3 O5
SMILES:	O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
InChi:	InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
Definition date:	2009-06-24
Last modified:	2011-06-04
Identifier:	(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide

X0W

X0W
Name:	5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE
Formula:	C10 H11 N O2 S
SMILES:	n1c2cc(OC)c(OC)cc2sc1C
InChi:	InChI=1S/C10H11NO2S/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6/h4-5H,1-3H3
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	5,6-dimethoxy-2-methyl-1,3-benzothiazole

099

099
Name:	(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
Formula:	C20 H22 N2 O5
SMILES:	O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
InChi:	InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
Definition date:	2009-06-24
Last modified:	2011-06-04
Identifier:	(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

X13

X13
Name:	N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
Formula:	C17 H38 N O2 S2
SMILES:	O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C
InChi:	InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1
Definition date:	2009-06-25
Last modified:	2011-06-04
Identifier:	N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium

X15

X15
Name:	1,3-BISPHOSPHOGLYCERIC ACID
Formula:	C3 H8 O10 P2
SMILES:	O=P(O)(O)OCC(O)C(=O)OP(=O)(O)O
InChi:	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
Definition date:	2009-12-21
Last modified:	2011-06-04
Identifier:	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)]

X17

X17
Name:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C22 H29 N3 O2
SMILES:	O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
InChi:	InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1
Definition date:	2009-08-21
Last modified:	2011-06-04
Identifier:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

X1H

X1H
Name:	[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
Formula:	C22 H16 O4 S
SMILES:	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4
InChi:	InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3
Definition date:	2009-12-24
Last modified:	2011-06-04
Identifier:	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone

X1N

X1N
Name:	2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
Formula:	C16 H13 N5 O2 S
SMILES:	[O-][N+](=O)C=4C=CCC(=Nc1ncc3c(n1)c2sc(nc2CC3)C)C=4
InChi:	InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2,4,7-8H,3,5-6H2,1H3/b19-11-
Definition date:	2009-12-31
Last modified:	2011-06-04
Identifier:	2-methyl-N-[(1Z)-3-nitrocyclohexa-2,4-dien-1-ylidene]-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-8-amine

0A2

0A2
Name:	[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
Formula:	C9 H24 B N2 O3
SMILES:	O[B-](OCC)(OCC)C(N)CCCCN
InChi:	InChI=1S/C9H24BN2O3/c1-3-14-10(13,15-4-2)9(12)7-5-6-8-11/h9,13H,3-8,11-12H2,1-2H3/q-1/t9-/m0/s1
Definition date:	2007-11-09
Last modified:	2011-06-04
Identifier:	[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)

0A4

0A4
Name:	(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H14 N2 O5 S2
SMILES:	O=C(O)C(NC(=O)Cc1sccc1)C2N=C(C(=C)CS2)C(=O)O
InChi:	InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1
Definition date:	2007-11-09
Last modified:	2011-06-04
Identifier:	(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

X24

X24
Name:	TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
Formula:	C30 H38 N4 O3
SMILES:	O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN
InChi:	InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-
Definition date:	2010-01-11
Last modified:	2011-06-04
Identifier:	tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate

<1476 1477 1478 1479 1480 1481 148214831484 1485 1486 1487 1488 1489 1490 1491 >

236060

数据于2025-05-14公开中

PDB statistics

PDBj update info

Contact PDBj

numon