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: 35755 件 BIRD

X5V

X5V
表記:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
組成式:	C17 H16 N2 O8
SMILES:	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:	InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
定義日:	2022-10-31
最終更新日:	2024-09-27
公開日:	2023-02-08
識別子（ID）:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

QJN

QJN
表記:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
組成式:	C20 H38 O10
SMILES:	CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:	InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
定義日:	2020-06-18
最終更新日:	2024-09-27
公開日:	2021-02-10
識別子（ID）:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol

QXU

QXU
表記:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone
組成式:	C10 H10 O2
SMILES:	CC(=O)[CH]1O[CH]1c2ccccc2
InChi:	InChI=1S/C10H10O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m1/s1
定義日:	2022-11-16
最終更新日:	2024-09-27
公開日:	2023-11-22
識別子（ID）:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone

HHL

HHL
表記:	N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
組成式:	C23 H21 Cl2 F N4 O4
SMILES:	COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl
InChi:	InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)
定義日:	2021-01-12
最終更新日:	2024-09-27
公開日:	2021-04-14
識別子（ID）:	~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide

U67

U67
表記:	4-methylpentan-1-amine
組成式:	C6 H15 N
SMILES:	CC(C)CCCN
InChi:	InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3
定義日:	2020-04-27
最終更新日:	2024-09-27
公開日:	2020-09-02
識別子（ID）:	4-methylpentan-1-amine

VEE

VEE
表記:	(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:	C15 H30 N4 O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1
別名:	N-alkyl mannocyclophellitol aziridine
定義日:	2021-05-11
最終更新日:	2024-09-27
公開日:	2022-02-02
識別子（ID）:	(1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

UKS

UKS
表記:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
組成式:	C20 H27 B N4 O4
SMILES:	C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
InChi:	InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
定義日:	2020-05-20
最終更新日:	2024-09-27
公開日:	2021-04-14
識別子（ID）:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid

SY8

SY8
表記:	5-azanylpentan-2-one
組成式:	C5 H11 N O
SMILES:	CC(=O)CCCN
InChi:	InChI=1S/C5H11NO/c1-5(7)3-2-4-6/h2-4,6H2,1H3
定義日:	2020-12-04
最終更新日:	2024-09-27
公開日:	2021-02-10
識別子（ID）:	5-azanylpentan-2-one

Y1Y

Y1Y
表記:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
組成式:	C11 H15 N O5 S
SMILES:	Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
InChi:	InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
定義日:	2020-06-02
最終更新日:	2024-09-27
公開日:	2021-06-02
識別子（ID）:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid

QXV

QXV
表記:	D-methioninamide
組成式:	C5 H12 N2 O S
SMILES:	NC(C(N)=O)CCSC
InChi:	InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m1/s1
定義日:	2020-01-13
最終更新日:	2024-09-27
公開日:	2020-02-26
識別子（ID）:	D-methioninamide

UKT

UKT
表記:	(1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
組成式:	C7 H14 O5
SMILES:	OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1
別名:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
定義日:	2021-02-28
最終更新日:	2024-09-27
公開日:	2021-04-28
識別子（ID）:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

VEG

VEG
表記:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
組成式:	C25 H33 N3 O4
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChi:	InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
定義日:	2020-08-05
最終更新日:	2024-09-27
公開日:	2020-12-02
識別子（ID）:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate

PQ4

PQ4
表記:	(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
組成式:	C9 H9 N O3
SMILES:	NC(=C/c1ccc(O)cc1)C(O)=O
InChi:	InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-
定義日:	2019-08-16
最終更新日:	2024-09-27
公開日:	2020-04-22
識別子（ID）:	(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid

S4P

S4P
表記:	Dihydrogen tetrasulfide
組成式:	H2 S4
SMILES:	SSSS
InChi:	InChI=1S/H2S4/c1-3-4-2/h1-2H
別名:	Tetrasulfane
定義日:	2016-06-10
最終更新日:	2024-09-27
公開日:	2018-11-21

U6A

U6A
表記:	N-carboxy-L-threonine
組成式:	C5 H9 N O5
SMILES:	C(NC(C(C)O)C(=O)O)(O)=O
InChi:	InChI=1S/C5H9NO5/c1-2(7)3(4(8)9)6-5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1
定義日:	2020-04-27
最終更新日:	2024-09-27
公開日:	2020-09-23
識別子（ID）:	N-carboxy-L-threonine

XL5

XL5
表記:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
組成式:	C22 H21 Cl2 F N4 O4
SMILES:	c1(c(c(c(Cl)c(OC)c1)COc3cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC
InChi:	InChI=1S/C22H21Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h5-10H,4,11H2,1-3H3,(H,28,30)(H,26,27,29)
定義日:	2017-11-05
最終更新日:	2024-09-27
公開日:	2019-07-10
識別子（ID）:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide

VEJ

VEJ
表記:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
組成式:	C24 H33 N3 O3
SMILES:	N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2
InChi:	InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1
定義日:	2020-08-05
最終更新日:	2024-09-27
公開日:	2020-12-02
識別子（ID）:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

U6B

U6B
表記:	4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
組成式:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChi:	InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
定義日:	2013-10-31
最終更新日:	2024-09-27
公開日:	2014-03-19
識別子（ID）:	4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide

TRW

TRW
表記:	TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL
組成式:	C17 H18 N4 O2
SMILES:	O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3
InChi:	InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1
別名:	PHENYLHYDRAZINE ADDUCT
定義日:	2002-08-19
最終更新日:	2024-09-27
識別子（ID）:	(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1H-indol-3-yl]propanal

X60

X60
表記:	2-ethyl-L-norvaline
組成式:	C7 H15 N O2
SMILES:	CCCC(N)(CC)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
定義日:	2023-06-02
最終更新日:	2024-09-27
公開日:	2023-08-16
識別子（ID）:	2-ethyl-L-norvaline

XL6

XL6
表記:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
組成式:	C23 H24 Cl2 N4 O4
SMILES:	c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
InChi:	InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
定義日:	2017-10-28
最終更新日:	2024-09-27
公開日:	2019-07-10
識別子（ID）:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide

TRX

TRX
表記:	6-HYDROXYTRYPTOPHAN
組成式:	C11 H12 N2 O3
SMILES:	O=C(O)C(N)Cc2c1ccc(O)cc1nc2
InChi:	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
定義日:	2001-10-29
最終更新日:	2024-09-27
識別子（ID）:	6-hydroxy-L-tryptophan

XL7

XL7
表記:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
組成式:	C22 H20 Cl3 F N4 O4
SMILES:	c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cc(cc3Cl)F)Cl)OC)OC
InChi:	InChI=1S/C22H20Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
定義日:	2017-11-05
最終更新日:	2024-09-27
公開日:	2019-07-10
識別子（ID）:	N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide

UKY

UKY
表記:	3-(5-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
組成式:	C5 H9 N4 O5 P
SMILES:	C(O)(C(N)Cn1c(P(=O)(O)O)cnn1)=O
InChi:	InChI=1S/C5H9N4O5P/c6-3(5(10)11)2-9-4(1-7-8-9)15(12,13)14/h1,3H,2,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1
定義日:	2020-05-20
最終更新日:	2024-09-27
公開日:	2021-02-03
識別子（ID）:	3-(5-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine

XL8

XL8
表記:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
組成式:	C22 H20 Cl4 N4 O4
SMILES:	c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc(cc2NC(CC)=O)Cl)Cl)nc3)OC
InChi:	InChI=1S/C22H20Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
定義日:	2017-11-05
最終更新日:	2024-09-27
公開日:	2019-07-10
識別子（ID）:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide

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