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: 35267 件 BIRD

PBW

PBW
表記:	(1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
組成式:	C7 H14 O6
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4+,5+,6-,7-
定義日:	2020-04-20
最終更新日:	2021-04-23
公開日:	2021-04-28
識別子（ID）:	(1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol

VHY

VHY
表記:	(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate
組成式:	C11 H21 O8 P
SMILES:	CCCC(OCC(OC(=O)CCC)COP(=O)(O)O)=O
InChi:	InChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16)/t9-/m1/s1
定義日:	2020-08-13
最終更新日:	2021-04-23
公開日:	2021-04-28
識別子（ID）:	(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate

S1Q

S1Q
表記:	(5~{Z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{E})-2-pyridin-4-ylethenyl]imidazol-4-one
組成式:	C19 H17 N3 O3
SMILES:	COc1cc(O)ccc1C=C2N=C(C=Cc3ccncc3)N(C)C2=O
InChi:	InChI=1S/C19H17N3O3/c1-22-18(6-3-13-7-9-20-10-8-13)21-16(19(22)24)11-14-4-5-15(23)12-17(14)25-2/h3-12,23H,1-2H3/b6-3+,16-11-
定義日:	2020-11-05
最終更新日:	2021-04-23
公開日:	2021-04-28
識別子（ID）:	(5~{Z})-5-[(2-methoxy-4-oxidanyl-phenyl)methylidene]-3-methyl-2-[(~{E})-2-pyridin-4-ylethenyl]imidazol-4-one

WE4

WE4
表記:	2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
組成式:	C8 H2 Br4 O4
SMILES:	C(O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O
InChi:	InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
定義日:	2020-10-20
最終更新日:	2021-04-23
公開日:	2021-04-28
識別子（ID）:	2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid

V5E

V5E
表記:	5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
組成式:	C20 H24 Br N7 O
SMILES:	Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4
InChi:	InChI=1S/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27)
別名:	5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
定義日:	2021-04-15
最終更新日:	2021-04-23
公開日:	2021-04-28
識別子（ID）:	5-bromanyl-~{N}4-[2-(1~{H}-imidazol-5-yl)ethyl]-~{N}2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

BPP

BPP
表記:	2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
組成式:	C22 H24 N4 O
SMILES:	O=C(c1cc2cc(ccc2[NH]1)C(=N)N)N1CCC(Cc2ccccc2)CC1
InChi:	InChI=1S/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16,25H,8-12H2,(H3,23,24)
別名:	5-amidinoindole-4-benzylpiperidin
定義日:	1999-10-11
最終更新日:	2021-04-19
識別子（ID）:	2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide

YFG

YFG
表記:	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
組成式:	C20 H26 F N3 O2 S
SMILES:	C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
InChi:	InChI=1S/C20H26FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h9-10,12,14-15,22,25H,1-8,11H2,(H,23,24,26)/t14-,15-
定義日:	2021-02-24
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

YXM

YXM
表記:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
組成式:	C32 H35 N2 O5 P
SMILES:	[O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChi:	InChI=1S/C32H35N2O5P/c35-24-30(32(37)25-19-21-26(22-20-25)34(38)39)33-31(36)18-10-11-23-40(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,30,32,35,37,40H,10-11,18,23-24H2,(H,33,36)/t30-,32-/m1/s1
定義日:	2021-04-05
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide

YO1

YO1
表記:	4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide
組成式:	C24 H20 N10 O4 S4
SMILES:	O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1
InChi:	InChI=1S/C24H20N10O4S4/c25-19-13-20(26)22(32-30-16-3-7-18(8-4-16)42(37,38)34-24-28-10-12-40-24)14-21(19)31-29-15-1-5-17(6-2-15)41(35,36)33-23-27-9-11-39-23/h1-14H,25-26H2,(H,27,33)(H,28,34)/b31-29+,32-30+
別名:	NSC86314
定義日:	2021-03-15
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	4,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]

Y5Y

Y5Y
表記:	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
組成式:	C20 H24 N8 O
SMILES:	CCn4c(nc1c4ncnc1NC3CCN(C(C2CC2)=O)C3)c5cnc(nc5)C
InChi:	InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
定義日:	2021-02-05
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone

XRM

XRM
表記:	7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
組成式:	C19 H25 F N4 O S
SMILES:	c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC4CCCC4
InChi:	InChI=1S/C19H25FN4OS/c20-15-9-13(22-12-3-1-2-4-12)10-16-18(15)19(25)24-17(23-16)11-26-14-5-7-21-8-6-14/h9-10,12,14,21-22H,1-8,11H2,(H,23,24,25)
定義日:	2021-01-07
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one

XRV

XRV
表記:	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:	C15 H12 F N7
SMILES:	c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)F
InChi:	InChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)
定義日:	2021-01-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XS1

XS1
表記:	7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:	C30 H32 N8 O
SMILES:	c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7
InChi:	InChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1
定義日:	2021-01-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XSD

XSD
表記:	7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:	C22 H19 N7 O
SMILES:	c1(cc(ccc1)Cn4ncc(Cc2cc(N)nc3c2nnn3)c4)Oc5ccccc5
InChi:	InChI=1S/C22H19N7O/c23-20-11-17(21-22(25-20)27-28-26-21)9-16-12-24-29(14-16)13-15-5-4-8-19(10-15)30-18-6-2-1-3-7-18/h1-8,10-12,14H,9,13H2,(H3,23,25,26,27,28)
定義日:	2021-01-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XSG

XSG
表記:	7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:	C23 H24 N6
SMILES:	C(NC2c1ccccc1CC2)CC(c3c4c(nc(N)c3)nnn4)c5ccccc5
InChi:	InChI=1S/C23H24N6/c24-21-14-19(22-23(26-21)28-29-27-22)17(15-6-2-1-3-7-15)12-13-25-20-11-10-16-8-4-5-9-18(16)20/h1-9,14,17,20,25H,10-13H2,(H3,24,26,27,28,29)/t17-,20-/m1/s1
定義日:	2021-01-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

YBG

YBG
表記:	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol
組成式:	C43 H81 O13 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17+/t35-,38-,39+,40-,41+,42+,43-/m0/s1
定義日:	2021-02-16
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	[(2~{S})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{E})-octadec-9-enoate

J41

J41
表記:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:	C19 H15 N3 O
SMILES:	c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc2)c4
InChi:	InChI=1S/C19H15N3O/c1-13-12-16(23)22-19(20-13)17(14-8-4-2-5-9-14)18(21-22)15-10-6-3-7-11-15/h2-12,20H,1H3
定義日:	2018-08-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

J4A

J4A
表記:	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
組成式:	C24 H24 N4 O2
SMILES:	c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
InChi:	InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3
定義日:	2018-08-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

F9X

F9X
表記:	(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid
組成式:	C13 H21 N2 O8 P
SMILES:	CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
定義日:	2020-04-22
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	(2~{S},3~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid

FX6

FX6
表記:	(2S)-2-[(6-azanyl-9H-purin-8-yl)sulfanyl]butanoic acid
組成式:	C9 H11 N5 O2 S
SMILES:	CC[CH](Sc1[nH]c2ncnc(N)c2n1)C(O)=O
InChi:	InChI=1S/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m0/s1
定義日:	2020-06-30
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	(2~{S})-2-[(6-azanyl-9~{H}-purin-8-yl)sulfanyl]butanoic acid

FZU

FZU
表記:	(2R,3R,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
組成式:	C6 H12 O6
SMILES:	OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m0/s1
定義日:	2020-07-10
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

GXU

GXU
表記:	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
組成式:	C20 H19 N4 O3
SMILES:	COCCn1c(C)[n+](Cc2cnccn2)c3C(=O)c4ccccc4C(=O)c13
InChi:	InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
定義日:	2020-10-08
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione

QU5

QU5
表記:	4-methoxycyclohexa-2,5-diene-1-thione
組成式:	C7 H10 O S
SMILES:	CO[CH]1C=C[CH](S)C=C1
InChi:	InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
定義日:	2020-08-11
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	4-methoxycyclohexa-2,5-diene-1-thiol

OZE

OZE
表記:	(((R)-1-(((benzyloxy)carbonyl)amino)-2-phenylethyl)oxidophosphoryl)glycyl-L-leucinate
組成式:	C24 H32 N3 O7 P
SMILES:	CC(C)C[CH](NC(=O)CN[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
InChi:	InChI=1S/C24H32N3O7P/c1-17(2)13-20(23(29)30)26-21(28)15-25-35(32,33)22(14-18-9-5-3-6-10-18)27-24(31)34-16-19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H2,25,32,33)/t20-,22+/m0/s1
別名:	(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{R})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]p entanoic acid
定義日:	2020-04-09
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{R})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid

OZH

OZH
表記:	(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid
組成式:	C24 H32 N3 O7 P
SMILES:	CC(C)C[CH](NC(=O)CN[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
InChi:	InChI=1S/C24H32N3O7P/c1-17(2)13-20(23(29)30)26-21(28)15-25-35(32,33)22(14-18-9-5-3-6-10-18)27-24(31)34-16-19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H2,25,32,33)/t20-,22-/m0/s1
定義日:	2020-04-09
最終更新日:	2021-04-16
公開日:	2021-04-21
識別子（ID）:	(2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid

<395 396 397 398 399 400 401402403 404 405 406 407 408 409 410 >

222926

件を2024-07-24に公開中

PDB statistics

PDBj update info

Contact PDBj

numon