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: 40 件 BIRD

YW2

YW2
表記:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:	C34 H44 O3
SMILES:	C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
InChi:	InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1
定義日:	2015-04-02
最終更新日:	2016-01-15
公開日:	2016-01-20
識別子（ID）:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

VOD

VOD
表記:	(4-VINYLPHENYL)METHANESULFONIC ACID
組成式:	C9 H10 O3 S
SMILES:	O=S(=O)(O)Cc1ccc(cc1)C=C
InChi:	InChI=1S/C9H10O3S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h2-6H,1,7H2,(H,10,11,12)
定義日:	2014-05-09
最終更新日:	2015-10-02
公開日:	2015-10-07
識別子（ID）:	(4-ethenylphenyl)methanesulfonic acid

1UD

1UD
表記:	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside
組成式:	C18 H24 N6 O5
SMILES:	O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4OC)NC)N
InChi:	InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-14(27-2)13(25)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1
定義日:	2013-06-06
最終更新日:	2014-12-19
公開日:	2014-12-24
識別子（ID）:	methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside

3J0

3J0
表記:	5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:	C29 H19 Cl2 N3 O5 S
SMILES:	O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5
InChi:	InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
定義日:	2014-08-20
最終更新日:	2014-11-14
公開日:	2014-11-19
識別子（ID）:	5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

0VM

0VM
表記:	2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
組成式:	C20 H12 F3 N5 O
SMILES:	FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
InChi:	InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)
定義日:	2012-07-13
最終更新日:	2013-05-17
公開日:	2013-05-22
識別子（ID）:	2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile

0XU

0XU
表記:	(2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid
組成式:	C15 H21 N7 O5
SMILES:	O=C(O)C(N)CCC(N)C=C3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3+/t6-,7-,10+,11+,14+/m0/s1
定義日:	2012-09-04
最終更新日:	2012-10-12
公開日:	2012-10-12
識別子（ID）:	(2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid

MYV

MYV
表記:	MYCINAMICIN V
組成式:	C37 H61 N O12
SMILES:	CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[C]1(O)CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC
InChi:	InChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+/t21-,22+,23-,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1
定義日:	2011-01-15
最終更新日:	2012-01-27
識別子（ID）:	(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

ZYD

ZYD
表記:	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
組成式:	C27 H44 O3
SMILES:	OC3C(=C)C(=C/C=C1CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
InChi:	InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
定義日:	2010-10-27
最終更新日:	2011-08-26
識別子（ID）:	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)

TIR

TIR
表記:	TIRANDAMYCIN E
組成式:	C22 H29 N O6
SMILES:	C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C
InChi:	InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1
定義日:	2010-12-23
最終更新日:	2011-06-24
識別子（ID）:	(3Z)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,4S,5S,6R,7R)-4-hydroxy-1,2,6-trimethyl-8,9-dioxabicyclo[3.3.1]non-2-en-7-yl]-4-methyl-hepta-2,4-dienylidene]pyrrolidine-2,4-dione

AXC

AXC
表記:	5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
組成式:	C18 H14 N6 S
SMILES:	Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2n1
InChi:	InChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
定義日:	2010-12-03
最終更新日:	2011-06-10
識別子（ID）:	5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

PAI

PAI
表記:	{[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
組成式:	C9 H23 N O13 P2
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)CN(CC(O)O)CP(=O)(O)O
InChi:	InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1
定義日:	2000-12-01
最終更新日:	2011-06-04
識別子（ID）:	1-deoxy-1-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-6-O-phosphono-D-mannitol

CID

CID
表記:	6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
組成式:	C19 H12 Cl3 N3 O S
SMILES:	Clc1ccc(cc1Cl)CON=Cc3n4ccsc4nc3c2ccc(Cl)cc2
InChi:	InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
定義日:	2004-11-17
最終更新日:	2011-06-04
識別子（ID）:	6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

6IN

6IN
表記:	4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-BUTYRIC ACID
組成式:	C22 H24 N2 O4
SMILES:	O=C(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N)C)Cc3ccccc3
InChi:	InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
定義日:	1999-11-04
最終更新日:	2011-06-04
識別子（ID）:	4-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-1H-indol-5-yl]oxy}butanoic acid

LZB

LZB
表記:	5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:	C10 H10 Cl N5
SMILES:	N#Cc1cnn2c(cc(Cl)nc12)NC(C)C
InChi:	InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
定義日:	2008-05-15
最終更新日:	2011-06-04
識別子（ID）:	5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

IOH

IOH
表記:	2-PROPANOL, ISOPROPANOL
組成式:	C3 H8 O
SMILES:	OC(C)C
InChi:	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
定義日:	1999-07-08
最終更新日:	2009-10-02
識別子（ID）:	propan-2-ol

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