Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 39836 件 BIRD

R1A

R1A
表記:	3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE
組成式:	C12 H21 N2 O3 S2
SMILES:	O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C
InChi:	InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1
別名:	S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE
定義日:	2005-06-03
最終更新日:	2020-06-17
識別子（ID）:	3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine

803

803
表記:	LOVASTATIN
組成式:	C24 H36 O5
SMILES:	O=C(OC1C3C(=CC(C)C1)C=CC(C3CCC2OC(=O)CC(O)C2)C)C(C)CC
InChi:	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
別名:	MK-803
定義日:	1999-08-11
最終更新日:	2020-06-17
識別子（ID）:	(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

806

806
表記:	7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
組成式:	C31 H31 N5 O
SMILES:	[N@H]=C(N6CCC(Oc3ccc2c1ccccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)CC6)C
InChi:	InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20-
別名:	ZK-806450
定義日:	1999-07-08
最終更新日:	2020-06-17
識別子（ID）:	7-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide

808

808
表記:	N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
組成式:	C18 H20 F3 N O3 S
SMILES:	FC(F)(F)c1oc(cc1)Cc2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3
InChi:	InChI=1S/C18H20F3NO3S/c1-11(2)26(23,24)22-15-9-13-4-3-12(7-14(13)10-15)8-16-5-6-17(25-16)18(19,20)21/h3-7,11,15,22H,8-10H2,1-2H3/t15-/m0/s1
別名:	(S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
定義日:	2010-11-23
最終更新日:	2020-06-17
識別子（ID）:	N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

4TZ

4TZ
表記:	4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
組成式:	C16 H14 N6 O3 S
SMILES:	O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:	InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
別名:	4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
定義日:	2005-02-01
最終更新日:	2020-06-17
識別子（ID）:	4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

4U3

4U3
表記:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
組成式:	C9 H13 Cl N3 O7 P
SMILES:	C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
InChi:	InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
別名:	5-Chloro-5'-deoxycytidine
定義日:	2015-05-27
最終更新日:	2020-06-17
公開日:	2015-08-19
識別子（ID）:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)

4UO

4UO
表記:	2,3-dihydroxanthosine
組成式:	C10 H12 N4 O6
SMILES:	O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
InChi:	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
別名:	Xanthosine
定義日:	2015-06-01
最終更新日:	2020-06-17
公開日:	2015-07-01
識別子（ID）:	2,3-dihydroxanthosine

4V6

4V6
表記:	(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
組成式:	C10 H13 Cl N2 O2 S
SMILES:	c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
InChi:	InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1
別名:	BPAM-321
定義日:	2015-06-04
最終更新日:	2020-06-17
公開日:	2016-02-17
識別子（ID）:	(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

R39

R39
表記:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
組成式:	C27 H35 N5 O3
SMILES:	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4
InChi:	InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)
別名:	1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea
定義日:	2009-06-17
最終更新日:	2020-06-17
識別子（ID）:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea

4VO

4VO
表記:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
組成式:	C28 H32 N2 O2
SMILES:	C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:	InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1
別名:	BU72
定義日:	2015-06-06
最終更新日:	2020-06-17
公開日:	2015-08-05
識別子（ID）:	(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol

O8M

O8M
表記:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
組成式:	C14 H21 N7 O4
SMILES:	O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
InChi:	InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
別名:	5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
定義日:	2008-07-31
最終更新日:	2020-06-17
識別子（ID）:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide

4WW

4WW
表記:	bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+)
組成式:	C8 H6 Fe2 N2 O3 S2
SMILES:	O=C1[Fe]\|2(S\|3CCCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5
別名:	propane-dithiolato-bridged [2Fe2S] cluster
定義日:	2015-06-15
最終更新日:	2020-06-17
公開日:	2015-11-11

4WX

4WX
表記:	bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+)
組成式:	C7 H4 Fe2 N2 O3 S3
SMILES:	O=C1[Fe]\|2(S\|3CSCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4
別名:	sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster
定義日:	2015-06-15
最終更新日:	2020-06-17
公開日:	2015-11-11

4XW

4XW
表記:	(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid
組成式:	C20 H36 O2
SMILES:	C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C
InChi:	InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1
別名:	9-cis-13,14-dihydroretinoic acid
定義日:	2015-06-18
最終更新日:	2020-06-17
公開日:	2016-03-30
識別子（ID）:	(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid

OAQ

OAQ
表記:	{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
組成式:	C14 H21 N3 O3
SMILES:	[O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
InChi:	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1
別名:	Oxamniquine
定義日:	2013-09-24
最終更新日:	2020-06-17
公開日:	2013-12-18
識別子（ID）:	{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol

4YP

4YP
表記:	2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
組成式:	C18 H25 N O3
SMILES:	CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C
InChi:	InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+
別名:	rhodoquinone-2
定義日:	2015-06-26
最終更新日:	2020-06-17
公開日:	2015-08-05
識別子（ID）:	2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione

4Z5

4Z5
表記:	1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea
組成式:	C23 H29 F N6 O
SMILES:	O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C
InChi:	InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
別名:	LY3009120
定義日:	2015-06-29
最終更新日:	2020-06-17
公開日:	2015-07-15
識別子（ID）:	1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea

OCB

OCB
表記:	OCTANOYLCARNITINE
組成式:	C15 H30 N O4
SMILES:	O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C
InChi:	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
別名:	3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM
定義日:	2004-10-12
最終更新日:	2020-06-17
識別子（ID）:	(2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium

OCR

OCR
表記:	(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
組成式:	C20 H30 O3
SMILES:	O=C(C=CC=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC
InChi:	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+
別名:	15-oxo-eicosatetraenoic acid
定義日:	2008-03-17
最終更新日:	2020-06-17
識別子（ID）:	(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

OCV

OCV
表記:	N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE
組成式:	C14 H24 N2 O7 S
SMILES:	O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C14H24N2O7S/c1-7(2)11(13(20)21)23-14(22)9(6-24)16-10(17)5-3-4-8(15)12(18)19/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9-,11+/m0/s1
別名:	L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER
定義日:	2001-04-12
最終更新日:	2020-06-17
識別子（ID）:	N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

OCX

OCX
表記:	(5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
組成式:	C20 H30 O3
SMILES:	O=C(C=CC=CC/C=C/CCCCC)C/C=C/CCCC(=O)O
InChi:	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13?
別名:	8-oxo-eicosatetraenoic acid
定義日:	2008-03-17
最終更新日:	2020-06-17
識別子（ID）:	(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid

ODD

ODD
表記:	(10E,12Z)-OCTADECA-10,12-DIENOIC ACID
組成式:	C18 H32 O2
SMILES:	O=C(O)CCCCCCCCC=CC=C/CCCCC
InChi:	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
別名:	10-TRANS-12-CIS-OCTADECADIENOIC ACID
定義日:	2005-10-24
最終更新日:	2020-06-17
識別子（ID）:	(10E,12Z)-octadeca-10,12-dienoic acid

ODI

ODI
表記:	OCTANE-1,8-DIOL
組成式:	C8 H18 O2
SMILES:	OCCCCCCCCO
InChi:	InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
別名:	1,8-OCTANEDIOL
定義日:	2006-04-23
最終更新日:	2020-06-17
識別子（ID）:	octane-1,8-diol

ODK

ODK
表記:	3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
組成式:	C9 H7 N3 O2
SMILES:	O=C(O)c1cc(nn1)c2ncccc2
InChi:	InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H,11,12)(H,13,14)
別名:	5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid
定義日:	2010-08-12
最終更新日:	2020-06-17
識別子（ID）:	3-(pyridin-2-yl)-1H-pyrazole-5-carboxylic acid

513

513
表記:	1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE
組成式:	C9 H8 Br N S
SMILES:	Brc2cc1c(scc1CN)cc2
InChi:	InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
別名:	FRAGMENT CC33513
定義日:	2011-12-08
最終更新日:	2020-06-17
識別子（ID）:	1-(5-bromo-1-benzothiophen-3-yl)methanamine

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