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: 5280 件 BIRD

VJX

VJX
表記:	Rebamipide
組成式:	C19 H15 Cl N2 O4
SMILES:	Clc1ccc(cc1)C(=O)NC(CC1=CC(=O)Nc2ccccc21)C(=O)O
InChi:	InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
別名:	N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine
定義日:	2023-09-13
最終更新日:	2024-02-02
公開日:	2024-02-07
識別子（ID）:	N-(4-chlorobenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine

U1L

U1L
表記:	4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide
組成式:	C15 H17 N5 O3
SMILES:	C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
InChi:	InChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1
定義日:	2023-01-19
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide

U2C

U2C
表記:	(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
組成式:	C17 H17 Cl N4 O3
SMILES:	C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
InChi:	InChI=1S/C17H17ClN4O3/c1-10(16(23)22-24)7-15-13-8-11(18)4-5-14(13)20-17(21-15)19-9-12-3-2-6-25-12/h2-6,8,10,24H,7,9H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1
定義日:	2023-01-19
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide

U2O

U2O
表記:	(2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
組成式:	C15 H17 Cl N4 O2
SMILES:	C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO
InChi:	InChI=1S/C15H17ClN4O2/c1-3-6-17-15-18-12-5-4-10(16)8-11(12)13(19-15)7-9(2)14(21)20-22/h3-5,8-9,22H,1,6-7H2,2H3,(H,20,21)(H,17,18,19)/t9-/m1/s1
定義日:	2023-01-20
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	(2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide

YXJ

YXJ
表記:	5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
組成式:	C21 H28 N6 O
SMILES:	NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCCC1
InChi:	InChI=1S/C21H28N6O/c22-20(28)19-21(26-18(14-24-19)27-12-2-1-3-13-27)25-17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,14,16,23H,1-3,8-13H2,(H2,22,28)(H,25,26)
定義日:	2023-03-03
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide

ZLT

ZLT
表記:	~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide
組成式:	C10 H12 N2 O3 S
SMILES:	O=C(NC(=S)N1CCOCC1)c2occc2
InChi:	InChI=1S/C10H12N2O3S/c13-9(8-2-1-5-15-8)11-10(16)12-3-6-14-7-4-12/h1-2,5H,3-4,6-7H2,(H,11,13,16)
定義日:	2023-06-28
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide

YCB

YCB
表記:	~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
組成式:	C25 H34 N6
SMILES:	CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4ccccc4
InChi:	InChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30)
定義日:	2023-06-13
最終更新日:	2024-01-26
公開日:	2024-01-31
識別子（ID）:	~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine

S3X

S3X
表記:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:	C29 H26 Cl N5 O4
SMILES:	[O-][N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C29H26ClN5O4/c1-18(19-7-10-23(11-8-19)35(38)39)32-28(36)17-34-15-21-6-9-22(30)12-25(21)26(16-34)29(37)33-27-14-31-13-20-4-2-3-5-24(20)27/h2-14,18,26H,15-17H2,1H3,(H,32,36)(H,33,37)/t18-,26+/m0/s1
定義日:	2023-08-22
最終更新日:	2024-01-23
公開日:	2023-11-08
識別子（ID）:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

PWR

PWR
表記:	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:	C19 H15 Cl N2 O3
SMILES:	[O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(Cl)cc21
InChi:	InChI=1S/C19H15ClN2O3/c20-13-5-6-18-16(9-13)15(7-8-25-18)19(23)21-17-11-22(24)10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,21,23)/t15-/m1/s1
定義日:	2023-08-18
最終更新日:	2024-01-23
公開日:	2023-11-08
識別子（ID）:	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

XGN

XGN
表記:	5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
組成式:	C29 H34 F N3 O5
SMILES:	CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
InChi:	InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3
定義日:	2023-11-02
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one

Y45

Y45
表記:	Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses)
組成式:	C12 H23 O14 P
SMILES:	OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
別名:	Agrocinopine D-like
定義日:	2023-06-09
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	bis[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate

Y4H

Y4H
表記:	Agrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose)
組成式:	C12 H23 O14 P
SMILES:	OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O
InChi:	InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
別名:	Agrocinopine D-like
定義日:	2023-06-09
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate

Y8X

Y8X
表記:	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
組成式:	C15 H13 Cl N2 O
SMILES:	Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1
InChi:	InChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1
定義日:	2023-01-12
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one

YAT

YAT
表記:	emetine
組成式:	C29 H40 N2 O4
SMILES:	COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC
InChi:	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
別名:	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
定義日:	2023-01-20
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(5S)-6',7',10,11-tetramethoxyemetan

WJ9

WJ9
表記:	(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
組成式:	C26 H34 F3 N5 O3
SMILES:	C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C
InChi:	InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
定義日:	2023-10-05
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide

9T4

9T4
表記:	(4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
組成式:	C21 H18 Cl2 N2 O3
SMILES:	CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
InChi:	InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1
定義日:	2023-04-19
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide

A1ABA

A1ABA
表記:	[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
組成式:	C12 H14 F3 N O2
SMILES:	FC(F)(F)c1cc(CO)c(cc1)N1CCOCC1
InChi:	InChI=1S/C12H14F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7,17H,3-6,8H2
定義日:	2024-01-04
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol

WQW

WQW
表記:	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
組成式:	C17 H24 Cl N5
SMILES:	Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
InChi:	InChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2
定義日:	2023-05-17
最終更新日:	2024-01-12
公開日:	2024-01-17
識別子（ID）:	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline

Y5N

Y5N
表記:	3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
組成式:	C19 H16 Cl2 N2
SMILES:	Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
InChi:	InChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1
定義日:	2023-11-21
最終更新日:	2024-01-12
公開日:	2024-01-17
識別子（ID）:	3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline

Y9D

Y9D
表記:	1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
組成式:	C36 H45 N7 O3
SMILES:	CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67
InChi:	InChI=1S/C36H45N7O3/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-35(46-25-11-15-41(5)16-12-25)39-34(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h6,9-10,19-20,25H,1,7-8,11-18,21-22H2,2-5H3,(H,37,40)
定義日:	2023-11-28
最終更新日:	2024-01-12
公開日:	2024-01-17
識別子（ID）:	1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

TE9

TE9
表記:	delafloxacin
組成式:	C18 H12 Cl F3 N4 O4
SMILES:	Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
InChi:	InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
別名:	1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
定義日:	2023-01-05
最終更新日:	2024-01-05
公開日:	2024-01-10
識別子（ID）:	1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

EKY

EKY
表記:	2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
組成式:	C21 H19 F2 N O3
SMILES:	Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F)cc1
InChi:	InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
定義日:	2023-04-26
最終更新日:	2023-12-29
公開日:	2024-01-03
識別子（ID）:	2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline

ZVM

ZVM
表記:	(2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione
組成式:	C22 H21 N3 O2
SMILES:	O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1ccccc1
InChi:	InChI=1S/C22H21N3O2/c1-24-17-13-6-5-12-16(17)19(26)18-21(24)23-20(14-8-7-9-14)25(22(18)27)15-10-3-2-4-11-15/h2-6,10-14,18,20H,7-9H2,1H3/t18?,20-/m0/s1
定義日:	2023-04-06
最終更新日:	2023-12-22
公開日:	2023-12-27
識別子（ID）:	(2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione

MXV

MXV
表記:	2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine
組成式:	C24 H22 N4 O3
SMILES:	COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:	InChI=1S/C24H22N4O3/c1-28-11-9-15-16(6-5-7-18(15)28)24-26-17-8-10-25-21(22(17)27-24)14-12-19(29-2)23(31-4)20(13-14)30-3/h5-13H,1-4H3,(H,26,27)
定義日:	2023-01-06
最終更新日:	2023-12-22
公開日:	2023-12-27
識別子（ID）:	2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine

T8H

T8H
表記:	3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
組成式:	C22 H24 N2 O5
SMILES:	CN1C(=O)N(C2CCCC2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,25H,3-9H2,1-2H3
定義日:	2023-04-20
最終更新日:	2023-12-15
公開日:	2023-12-20
識別子（ID）:	3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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