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: 35267 件 BIRD

JOC

JOC
表記:	Trioxacarcin A, bound form
組成式:	C42 H54 O20
SMILES:	COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[C]2(C)O
InChi:	InChI=1S/C42H54O20/c1-15-11-20-27(31(48)29-28(32(20)52-8)22(12-21(45)30(29)47)58-25-14-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(7,50)42(61-34,62-36)37(53-9)54-10)59-24-13-23(46)40(51,17(3)43)18(4)56-24/h11,16,18,21-25,34-37,45-46,48-51H,12-14H2,1-10H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1
定義日:	2022-08-24
最終更新日:	2023-09-01
公開日:	2023-09-06

DZQ

DZQ
表記:	Olodaterol
組成式:	C21 H26 N2 O5
SMILES:	COc1ccc(CC(C)(C)NC[CH](O)c2cc(O)cc3NC(=O)COc23)cc1
InChi:	InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
別名:	868049-49-4
定義日:	2023-06-06
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	8-[(1~{R})-2-[[1-(4-methoxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]-6-oxidanyl-4~{H}-1,4-benzoxazin-3-one

UQI

UQI
表記:	(1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:	C22 H24 Cl2 N4 O2 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
InChi:	InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31+/m0/s1
定義日:	2023-02-09
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	(1~{S},5~{S},6~{R})-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

USV

USV
表記:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:	C22 H23 Cl2 N3 O3 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
InChi:	InChI=1S/C22H23Cl2N3O3S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)31(29,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-/m0/s1
定義日:	2023-02-11
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

UT6

UT6
表記:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:	C22 H23 Cl2 N3 O2 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
InChi:	InChI=1S/C22H23Cl2N3O2S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)30(29)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-,30+/m0/s1
定義日:	2023-02-11
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	(1~{S},5~{S},6~{R})-10-[(~{R})-[3,5-bis(chloranyl)phenyl]sulfinyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

UUI

UUI
表記:	(1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:	C22 H24 Cl2 N4 O2 S
SMILES:	Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
InChi:	InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31-/m0/s1
定義日:	2023-02-14
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	(1~{S},5~{S},6~{R})-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

WRL

WRL
表記:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:	C22 H25 Cl2 N3 O4 S
SMILES:	C[CH](N1C[CH](CO)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4
InChi:	InChI=1S/C22H25Cl2N3O4S/c1-14(19-5-2-3-8-25-19)26-12-15(13-28)20-6-4-7-21(22(26)29)27(20)32(30,31)18-10-16(23)9-17(24)11-18/h2-3,5,8-11,14-15,20-21,28H,4,6-7,12-13H2,1H3/t14-,15+,20+,21-/m0/s1
定義日:	2023-05-17
最終更新日:	2023-09-01
公開日:	2023-09-06
識別子（ID）:	(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

YFK

YFK
表記:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
組成式:	C24 H32 N4 O4
SMILES:	COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=C
InChi:	InChI=1S/C24H32N4O4/c1-5-16(12-15-9-10-25-22(15)29)26-23(30)19(11-14(2)3)28-24(31)20-13-17-18(27-20)7-6-8-21(17)32-4/h5-8,13-16,19,27H,1,9-12H2,2-4H3,(H,25,29)(H,26,30)(H,28,31)/t15-,16+,19-/m0/s1
定義日:	2023-01-26
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

XIB

XIB
表記:	N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
組成式:	C20 H22 N2 O6
SMILES:	Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1
InChi:	InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1
定義日:	2022-11-21
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine

YDM

YDM
表記:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
組成式:	C15 H17 N O
SMILES:	CCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3
別名:	acrylodan, bound form
定義日:	2023-01-26
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one

YDQ

YDQ
表記:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
組成式:	C14 H14 Br N O
SMILES:	BrCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
別名:	BADAN
定義日:	2023-01-26
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one

JXF

JXF
表記:	(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
組成式:	C16 H20 N2 O6 S
SMILES:	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C(O)=O
InChi:	InChI=1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1
定義日:	2022-08-30
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	(2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid

IFK

IFK
表記:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
組成式:	C29 H48 O3
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
InChi:	InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b23-15+/t20-,24+,25+,26-,27-,29-/m1/s1
定義日:	2023-08-01
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

IG0

IG0
表記:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol
組成式:	C29 H50 O3
SMILES:	C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH](C)[CH](O)C3
InChi:	InChI=1S/C29H50O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20-21,24-27,30-32H,6-13,16-19H2,1-5H3/b22-14-,23-15+/t20-,21-,24+,25+,26-,27-,29-/m1/s1
定義日:	2023-08-01
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	(1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol

M5O

M5O
表記:	(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol
組成式:	C15 H14 O6
SMILES:	O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
InChi:	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
別名:	(-)-catechin
定義日:	2022-07-22
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol

7TZ

7TZ
表記:	N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
組成式:	C32 H28 N6 O2
SMILES:	CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
InChi:	InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m0/s1
定義日:	2023-03-10
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	~{N}-[(2~{S})-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide

PWI

PWI
表記:	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
組成式:	C18 H17 Cl2 N O
SMILES:	CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
InChi:	InChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3
定義日:	2023-03-08
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-~{N}-methyl-but-2-yn-1-amine

PXR

PXR
表記:	N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
組成式:	C22 H27 N O2
SMILES:	CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2
InChi:	InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3
定義日:	2023-03-08
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	~{N}-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine

PZ0

PZ0
表記:	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine
組成式:	C22 H22 Cl N O2
SMILES:	CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1
InChi:	InChI=1S/C22H22ClNO2/c1-24-14-17-7-10-21(11-8-17)25-16-19-13-20(23)9-12-22(19)26-15-18-5-3-2-4-6-18/h2-13,24H,14-16H2,1H3
定義日:	2023-03-08
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-~{N}-methyl-methanamine

LQO

LQO
表記:	lacosamide
組成式:	C13 H18 N2 O3
SMILES:	CC(=O)NC(COC)C(=O)NCc1ccccc1
InChi:	InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
別名:	N~2~-acetyl-N-benzyl-O-methyl-D-serinamide
定義日:	2023-04-12
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	N~2~-acetyl-N-benzyl-O-methyl-D-serinamide

NO6

NO6
表記:	S-[(pyridin-2-yl)methyl]-L-cysteine
組成式:	C9 H12 N2 O2 S
SMILES:	O=C(O)C(N)CSCc1ccccn1
InChi:	InChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
定義日:	2022-04-06
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	S-[(pyridin-2-yl)methyl]-L-cysteine

NOU

NOU
表記:	(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid
組成式:	C9 H13 N3 O2
SMILES:	O=C(O)C(N)CCNc1ccccn1
InChi:	InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
定義日:	2022-04-07
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid

NQ6

NQ6
表記:	N-(pyridin-2-yl)-L-asparagine
組成式:	C9 H11 N3 O3
SMILES:	O=C(Nc1ccccn1)CC(N)C(=O)O
InChi:	InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1
定義日:	2022-04-07
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	N-(pyridin-2-yl)-L-asparagine

6I9

6I9
表記:	N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide
組成式:	C23 H25 N3 O
SMILES:	CC(C)C(=O)Nc1cc2c(nc(cc2N2CCC2)c2ccc(C)cc2)cc1
InChi:	InChI=1S/C23H25N3O/c1-15(2)23(27)24-18-9-10-20-19(13-18)22(26-11-4-12-26)14-21(25-20)17-7-5-16(3)6-8-17/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)
定義日:	2023-04-20
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide

UM6

UM6
表記:	7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one
組成式:	C18 H15 Cl F N3 O
SMILES:	F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
InChi:	InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1
定義日:	2023-02-07
最終更新日:	2023-08-25
公開日:	2023-08-30
識別子（ID）:	7-chloranyl-4-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

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