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: 35504 件 BIRD

CJV

CJV
表記:	methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
組成式:	C39 H53 F N6 O5 S
SMILES:	O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC
InChi:	InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1
定義日:	2017-09-26
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate

8R0

8R0
表記:	(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
組成式:	C17 H16 N2 O2
SMILES:	CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
InChi:	InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1
定義日:	2017-08-29
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	(3~{R})-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

8R6

8R6
表記:	(2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
組成式:	C22 H25 N5 O9
SMILES:	CC1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
InChi:	InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1
定義日:	2017-08-30
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	(2~{S})-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid

8SX

8SX
表記:	preaustinoid A1
組成式:	C26 H36 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
定義日:	2017-09-13
最終更新日:	2018-01-19
公開日:	2018-01-24

8T0

8T0
表記:	preaustinoid A2
組成式:	C26 H34 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
定義日:	2017-09-13
最終更新日:	2018-01-19
公開日:	2018-01-24

8T9

8T9
表記:	preaustinoid A3
組成式:	C26 H32 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
定義日:	2017-09-13
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate

8TC

8TC
表記:	berkeleyone A
組成式:	C26 H38 O6
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
定義日:	2017-09-14
最終更新日:	2018-01-19
公開日:	2018-01-24

8KL

8KL
表記:	9-O-3'-quinolinium propylberberine
組成式:	C31 H28 N2 O4
SMILES:	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
InChi:	InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2
定義日:	2017-07-26
最終更新日:	2018-01-19
公開日:	2018-01-24

DYD

DYD
表記:	(2S,5S)-hexane-2,5-diol
組成式:	C6 H14 O2
SMILES:	CC(CCC(C)O)O
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
定義日:	2017-11-15
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	(2S,5S)-hexane-2,5-diol

6W5

6W5
表記:	[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate
組成式:	C14 H26 N3 O8 P
SMILES:	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)C=C
InChi:	InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1
定義日:	2016-07-08
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

EC7

EC7
表記:	(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
組成式:	C18 H35 N3 O
SMILES:	C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
InChi:	InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3
定義日:	2017-12-21
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide

F6M

F6M
表記:	N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide
組成式:	C29 H38 N8 O2
SMILES:	CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C
InChi:	InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1
定義日:	2017-01-24
最終更新日:	2018-01-19
公開日:	2018-01-24
識別子（ID）:	~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide

YE5

YE5
表記:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
組成式:	C17 H16 N4 O2
SMILES:	CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
InChi:	InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
定義日:	2016-12-16
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone

83S

83S
表記:	5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
組成式:	C19 H19 N O3
SMILES:	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:	InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
定義日:	2016-12-22
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde

85P

85P
表記:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
組成式:	C16 H9 Cl F N O5 S
SMILES:	c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:	InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
定義日:	2017-01-05
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid

7V3

7V3
表記:	(S)-(4-chlorophenyl)-phenyl-methanamine
組成式:	C13 H12 Cl N
SMILES:	N[CH](c1ccccc1)c2ccc(Cl)cc2
InChi:	InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1
定義日:	2017-01-12
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	(~{S})-(4-chlorophenyl)-phenyl-methanamine

9XT

9XT
表記:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
組成式:	C16 H15 N7 O
SMILES:	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
定義日:	2017-07-28
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

9XW

9XW
表記:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
組成式:	C19 H26 N4 O4 S
SMILES:	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:	InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
定義日:	2017-07-28
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide

9Y1

9Y1
表記:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
組成式:	C14 H7 F4 N3 O2 S
SMILES:	c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChi:	InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
定義日:	2017-06-26
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

9Y2

9Y2
表記:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
組成式:	C16 H17 F2 N3 O2 S
SMILES:	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
InChi:	InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
定義日:	2017-07-28
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide

9Y7

9Y7
表記:	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
組成式:	C20 H14 F2 N4 O5 S2
SMILES:	c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
InChi:	InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
定義日:	2017-06-26
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

9YA

9YA
表記:	2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
組成式:	C30 H26 N4 O4 S2
SMILES:	c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6
InChi:	InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
定義日:	2017-06-26
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

9YD

9YD
表記:	2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
組成式:	C13 H7 F2 N3 O3 S
SMILES:	c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
InChi:	InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)
定義日:	2017-06-26
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

A7Z

A7Z
表記:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
組成式:	C19 H15 F N2 O4 S
SMILES:	S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:	InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
定義日:	2017-01-25
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

P0F

P0F
表記:	3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
組成式:	C15 H12 Cl F N4 O
SMILES:	Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
InChi:	InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
定義日:	2016-03-24
最終更新日:	2018-01-12
公開日:	2018-01-17
識別子（ID）:	3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol

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