Chemie クエリの検索結果 - 日本蛋白質構造データバンク

English 日本語简体中文繁體中文 한국어

✖

ﾒﾆｭｰ

RCSB PDB PDBe BMRB Adv. Search Search help

PDB ウェブページステータス検索化合物検索: 44145 件 BIRD

8CQ

8CQ
表記:	2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid
組成式:	C26 H17 N O8
SMILES:	OC(=O)c1cc(ccc1O)N2[CH](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5
InChi:	InChI=1S/C26H17NO8/c28-19-9-7-16(11-18(19)25(32)33)27-21(14-6-8-17-15(10-14)12-35-26(17)34)20(23(30)24(27)31)22(29)13-4-2-1-3-5-13/h1-11,21,28,30H,12H2,(H,32,33)/t21-/m1/s1
定義日:	2021-10-08
最終更新日:	2022-12-16
公開日:	2022-12-21
識別子（ID）:	2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid

8KZ

8KZ
表記:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol
組成式:	C15 H14 O3
SMILES:	COc1cc(O)cc(C=Cc2ccc(O)cc2)c1
InChi:	InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
別名:	Pinostilbene
定義日:	2021-12-21
最終更新日:	2022-12-16
公開日:	2022-12-21
識別子（ID）:	3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol

8QU

8QU
表記:	(3S)-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid
組成式:	C12 H12 N4 O5
SMILES:	OC(=O)[CH]1CCCN(C1)c2ccc(c3nonc23)[N+]([O-])=O
InChi:	InChI=1S/C12H12N4O5/c17-12(18)7-2-1-5-15(6-7)8-3-4-9(16(19)20)11-10(8)13-21-14-11/h3-4,7H,1-2,5-6H2,(H,17,18)/t7-/m0/s1
定義日:	2021-12-24
最終更新日:	2022-12-16
公開日:	2022-12-21
識別子（ID）:	(3~{S})-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidine-3-carboxylic acid

8VP

8VP
表記:	2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
組成式:	C22 H24 N8 O S
SMILES:	CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3
InChi:	InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
別名:	MBX-2982
定義日:	2021-12-27
最終更新日:	2022-12-16
公開日:	2022-12-21
識別子（ID）:	2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

8WL

8WL
表記:	N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
組成式:	C21 H24 F N7 O5 S
SMILES:	CC(C)c1noc(n1)C2CCN(CC2)c3ncnc(Nc4ccc(cc4F)[S](C)(=O)=O)c3[N+]([O-])=O
InChi:	InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
別名:	AR231453
定義日:	2021-12-27
最終更新日:	2022-12-16
公開日:	2022-12-21
識別子（ID）:	~{N}-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

Y3S

Y3S
表記:	(2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
組成式:	C18 H20 F N3 O3 S
SMILES:	COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3sccc3F)cc1
InChi:	InChI=1S/C18H20FN3O3S/c1-12-11-21(17(23)16-15(19)7-10-26-16)8-9-22(12)18(24)20-13-3-5-14(25-2)6-4-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)/t12-/m1/s1
定義日:	2021-02-03
最終更新日:	2022-12-14
公開日:	2021-02-17
識別子（ID）:	(2~{R})-4-(3-fluoranylthiophen-2-yl)carbonyl-~{N}-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide

Y3Y

Y3Y
表記:	(2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
組成式:	C14 H21 N3 O3 S
SMILES:	COCCNC(=O)N1CCN(C[CH]1C)C(=O)c2sccc2
InChi:	InChI=1S/C14H21N3O3S/c1-11-10-16(13(18)12-4-3-9-21-12)6-7-17(11)14(19)15-5-8-20-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,15,19)/t11-/m1/s1
定義日:	2021-02-03
最終更新日:	2022-12-14
公開日:	2021-02-17
識別子（ID）:	(2~{R})-~{N}-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

1YH

1YH
表記:	(3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
組成式:	C29 H43 N5 O4
SMILES:	O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)C
InChi:	InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
定義日:	2013-08-02
最終更新日:	2022-12-13
公開日:	2013-08-28
識別子（ID）:	(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

88K

88K
表記:	(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
組成式:	C30 H52 O3
SMILES:	CC1(C)CCC[C](C)(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C
InChi:	InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
別名:	Panaxadiol
定義日:	2021-11-30
最終更新日:	2022-12-12
公開日:	2022-12-07
識別子（ID）:	(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol

AKQ

AKQ
表記:	(2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
組成式:	C17 H18 Cl N5 O2
SMILES:	C[CH]1C[CH](Nc2ncc(Cl)cn2)c3cc(ccc3N1C(C)=O)C(N)=O
InChi:	InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
別名:	(2S,4R)-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
定義日:	2021-11-30
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(2~{S},4~{R})-4-[(5-chloranylpyrimidin-2-yl)amino]-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide

RL6

RL6
表記:	1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone
組成式:	C11 H9 Cl2 N O
SMILES:	CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12
InChi:	InChI=1S/C11H9Cl2NO/c1-6-3-4-9-10(11(6)13)8(12)5-14(9)7(2)15/h3-5H,1-2H3
定義日:	2022-12-01
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone

UFF

UFF
表記:	FE(7)-S(7) CLUSTER
組成式:	Fe7 S7
SMILES:	S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3
InChi:	InChI=1S/7Fe.HS.6S/h
定義日:	2022-08-18
最終更新日:	2022-12-09
公開日:	2022-12-14

XL4

XL4
表記:	(2R)-2-(1H-indol-3-yl)propan-1-amine
組成式:	C11 H14 N2
SMILES:	CC(CN)c1cnc2ccccc12
InChi:	InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m0/s1
定義日:	2020-12-18
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(2R)-2-(1H-indol-3-yl)propan-1-amine

XLJ

XLJ
表記:	(2S)-2-(1H-indol-3-yl)propan-1-amine
組成式:	C11 H14 N2
SMILES:	CC(c1cnc2ccccc12)CN
InChi:	InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m1/s1
定義日:	2020-12-18
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(2S)-2-(1H-indol-3-yl)propan-1-amine

AUS

AUS
表記:	(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
組成式:	C14 H18 N2 O2
SMILES:	O=C(Nc1noc2CCCCc12)[CH]3CC34CCC4
InChi:	InChI=1S/C14H18N2O2/c17-13(10-8-14(10)6-3-7-14)15-12-9-4-1-2-5-11(9)18-16-12/h10H,1-8H2,(H,15,16,17)/t10-/m0/s1
定義日:	2021-12-06
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide

OQ4

OQ4
表記:	2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide
組成式:	C32 H47 F N6 O4 S
SMILES:	CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)CC2CCC(NS(=O)(=O)CC)CC2)C1
InChi:	InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-
定義日:	2022-03-31
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide

QFX

QFX
表記:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
組成式:	C17 H11 Cl N4 O
SMILES:	Clc1nnc2ccc(nn12)Oc1ccccc1c1ccccc1
InChi:	InChI=1S/C17H11ClN4O/c18-17-20-19-15-10-11-16(21-22(15)17)23-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H
定義日:	2022-06-09
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine

TBW

TBW
表記:	3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
組成式:	C11 H12 N4 O3 S2
SMILES:	O=S(N)(=O)c1nnc(NC(=O)CCc2ccccc2)s1
InChi:	InChI=1S/C11H12N4O3S2/c12-20(17,18)11-15-14-10(19-11)13-9(16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,17,18)(H,13,14,16)
定義日:	2022-07-21
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

SIQ

SIQ
表記:	methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
組成式:	C22 H25 F2 N7 O3
SMILES:	FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC
InChi:	InChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1
定義日:	2022-07-05
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

SJU

SJU
表記:	(furan-2-yl)acetic acid
組成式:	C6 H6 O3
SMILES:	O=C(O)Cc1ccco1
InChi:	InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
定義日:	2022-07-06
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(furan-2-yl)acetic acid

L82

L82
表記:	(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid
組成式:	C25 H26 N6 O2 S
SMILES:	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
InChi:	InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1
定義日:	2022-06-20
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

RC6

RC6
表記:	1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone
組成式:	C10 H10 Cl N O
SMILES:	CC(=O)N1CCc2c(Cl)cccc12
InChi:	InChI=1S/C10H10ClNO/c1-7(13)12-6-5-8-9(11)3-2-4-10(8)12/h2-4H,5-6H2,1H3
定義日:	2022-11-28
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone

TE3

TE3
表記:	2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
組成式:	C10 H16 N4 O3 S2
SMILES:	O=S(N)(=O)c1nnc(NC(=O)CC2CCCCC2)s1
InChi:	InChI=1S/C10H16N4O3S2/c11-19(16,17)10-14-13-9(18-10)12-8(15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,16,17)(H,12,13,15)
定義日:	2022-07-21
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

RCU

RCU
表記:	ethyl 4-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-4-oxidanylidene-butanoate
組成式:	C15 H15 Cl F3 N O3
SMILES:	CCOC(=O)CCC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F
InChi:	InChI=1S/C15H15ClF3NO3/c1-2-23-13(22)6-5-12(21)20-8-7-9-11(20)4-3-10(16)14(9)15(17,18)19/h3-4H,2,5-8H2,1H3
定義日:	2022-11-29
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	ethyl 4-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-4-oxidanylidene-butanoate

RD9

RD9
表記:	methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate
組成式:	C14 H14 F3 N O3
SMILES:	COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
InChi:	InChI=1S/C14H14F3NO3/c1-21-13(20)6-5-12(19)18-8-7-9-10(14(15,16)17)3-2-4-11(9)18/h2-4H,5-8H2,1H3
定義日:	2022-11-29
最終更新日:	2022-12-09
公開日:	2022-12-14
識別子（ID）:	methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate

<397 398 399 400 401 402 403404405 406 407 408 409 410 411 412 >

226262

件を2024-10-16に公開中

PDB statistics

PDBj update info

Contact PDBj

numon