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: 43993 件 BIRD

S7N

S7N
表記:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
組成式:	C22 H33 N3 O5 S
SMILES:	CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
InChi:	InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m0/s1
別名:	Z-VAM-FMK
定義日:	2020-11-10
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

S7Q

S7Q
表記:	(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
組成式:	C22 H33 N3 O5 S
SMILES:	CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
InChi:	InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m1/s1
別名:	zVAM.fmk
定義日:	2020-11-10
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

TEQ

TEQ
表記:	5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
組成式:	C21 H19 F N6
SMILES:	Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45
InChi:	InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1
別名:	5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
定義日:	2020-12-21
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine

G5X

G5X
表記:	1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
組成式:	C21 H21 N5 O2
SMILES:	NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
InChi:	InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)
定義日:	2020-07-30
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide

GG0

GG0
表記:	2-(2-azanylethanoylamino)ethanoic acid
組成式:	C4 H8 N2 O3
SMILES:	NCC(=O)NCC(O)=O
InChi:	InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
定義日:	2020-08-07
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	2-(2-azanylethanoylamino)ethanoic acid

GOU

GOU
表記:	6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
組成式:	C12 H13 Cl N6 O
SMILES:	CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
InChi:	InChI=1S/C12H13ClN6O/c1-6(2)8-3-7(20-18-8)4-19-5-15-9-10(13)16-12(14)17-11(9)19/h3,5-6H,4H2,1-2H3,(H2,14,16,17)
定義日:	2020-09-16
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine

GQ0

GQ0
表記:	9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
組成式:	C13 H15 Cl N6 O
SMILES:	CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
InChi:	InChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18)
定義日:	2020-09-16
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	9-[(3-~{tert}-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

GQ3

GQ3
表記:	9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine
組成式:	C13 H17 Cl N6 O
SMILES:	CC(C)(C)C1=NO[CH](Cn2cnc3c(Cl)nc(N)nc23)C1
InChi:	InChI=1S/C13H17ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h6-7H,4-5H2,1-3H3,(H2,15,17,18)/t7-/m1/s1
定義日:	2020-09-16
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

GQ6

GQ6
表記:	6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine
組成式:	C13 H12 Cl N5
SMILES:	Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1
InChi:	InChI=1S/C13H12ClN5/c1-8-2-4-9(5-3-8)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h2-5,7H,6H2,1H3,(H2,15,17,18)
定義日:	2020-09-16
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine

GQ9

GQ9
表記:	6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine
組成式:	C15 H11 Cl N6 O
SMILES:	Nc1nc(Cl)c2ncn(Cc3oc(nc3)c4ccccc4)c2n1
InChi:	InChI=1S/C15H11ClN6O/c16-12-11-13(21-15(17)20-12)22(8-19-11)7-10-6-18-14(23-10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,17,20,21)
定義日:	2020-09-16
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine

GUC

GUC
表記:	N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
組成式:	C23 H18 F2 N6 O
SMILES:	Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N
InChi:	InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1
定義日:	2020-09-24
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	~{N}-[3-[(3~{S})-1-azanyl-5-fluoranyl-3-methyl-4~{H}-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide

1AI

1AI
表記:	~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
組成式:	C21 H22 N4 O
SMILES:	Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
InChi:	InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)
定義日:	2021-06-09
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide

1FI

1FI
表記:	3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide
組成式:	C13 H11 F3 N4 O
SMILES:	NC(=O)c1nccnc1NCc2ccccc2C(F)(F)F
InChi:	InChI=1S/C13H11F3N4O/c14-13(15,16)9-4-2-1-3-8(9)7-20-12-10(11(17)21)18-5-6-19-12/h1-6H,7H2,(H2,17,21)(H,19,20)
定義日:	2021-06-09
最終更新日:	2021-07-23
公開日:	2021-07-28
識別子（ID）:	3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide

PDU

PDU
表記:	5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
組成式:	C12 H15 N2 O8 P
SMILES:	CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:	InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1
定義日:	1999-07-08
最終更新日:	2021-07-21
識別子（ID）:	[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-prop-1-ynyl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

0G3

0G3
表記:	N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
組成式:	C32 H29 F N6 O2 S
SMILES:	CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
InChi:	InChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)
定義日:	2021-06-05
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide

U6Z

U6Z
表記:	1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
組成式:	C8 H6 N4 O5
SMILES:	O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1
InChi:	InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
別名:	Nitrofurantoin
定義日:	2021-01-25
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

VF2

VF2
表記:	4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline
組成式:	C22 H30 Cl N2
SMILES:	CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
InChi:	InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1
定義日:	2021-05-12
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	4-[(~{E})-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-aniline

UL5

UL5
表記:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide
組成式:	C19 H21 N3 O2
SMILES:	CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH]3C
InChi:	InChI=1S/C19H21N3O2/c1-12-8-16(12)22-18(23)14-10-15(9-13-6-4-3-5-7-13)21-17(11-14)19(24)20-2/h3-7,10-12,16H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t12-,16-/m0/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide

ZQS

ZQS
表記:	(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
組成式:	C14 H15 N5 S2
SMILES:	NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
InChi:	InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
定義日:	2021-05-21
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine

ULE

ULE
表記:	~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
組成式:	C19 H21 N3 O2
SMILES:	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3CC3
InChi:	InChI=1S/C19H21N3O2/c1-12(13-6-4-3-5-7-13)16-10-14(18(23)21-15-8-9-15)11-17(22-16)19(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

ULH

ULH
表記:	~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide
組成式:	C19 H21 N3 O3
SMILES:	CNC(=O)C1=CC(=CN([CH](C)c2ccccc2)C1=O)C(=O)NC3CC3
InChi:	InChI=1S/C19H21N3O3/c1-12(13-6-4-3-5-7-13)22-11-14(17(23)21-15-8-9-15)10-16(19(22)25)18(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m1/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide

ULK

ULK
表記:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide
組成式:	C19 H21 N3 O3
SMILES:	CNC(=O)c1cc(cc(n1)[CH](O)c2ccccc2)C(=O)N[CH]3C[CH]3C
InChi:	InChI=1S/C19H21N3O3/c1-11-8-14(11)22-18(24)13-9-15(21-16(10-13)19(25)20-2)17(23)12-6-4-3-5-7-12/h3-7,9-11,14,17,23H,8H2,1-2H3,(H,20,25)(H,22,24)/t11-,14-,17-/m0/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide

ULN

ULN
表記:	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide
組成式:	C21 H23 N3 O3
SMILES:	CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
InChi:	InChI=1S/C21H23N3O3/c1-12(13-6-4-3-5-7-13)17-8-14(9-18(23-17)21(26)22-2)20(25)24-19-15-10-27-11-16(15)19/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t12-,15-,16+,19+/m0/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

ULQ

ULQ
表記:	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
組成式:	C21 H23 N3 O4
SMILES:	CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
InChi:	InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1
定義日:	2021-03-01
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

ZR7

ZR7
表記:	N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
組成式:	C22 H20 F2 N8 O2 S
SMILES:	COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
InChi:	InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
定義日:	2021-05-24
最終更新日:	2021-07-16
公開日:	2021-07-21
識別子（ID）:	N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

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