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: 898 件 BIRD

NJL

NJL
表記:	(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
組成式:	C19 H14 F2 N2 O3
SMILES:	CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(O)cc3
InChi:	InChI=1S/C19H14F2N2O3/c1-23-17(7-4-11-2-5-13(24)6-3-11)22-16(19(23)26)10-12-8-14(20)18(25)15(21)9-12/h2-10,24-25H,1H3/b7-4+,16-10-
定義日:	2023-01-17
最終更新日:	2024-06-14
公開日:	2024-06-19
識別子（ID）:	(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one

VDF

VDF
表記:	2-O-phosphono-beta-L-arabinopyranose
組成式:	C5 H11 O8 P
SMILES:	O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[CH]1O
InChi:	InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1
別名:	2-O-phosphono-beta-L-arabinose
定義日:	2023-03-01
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})-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate

XY9

XY9
表記:	2,3,4-tri-O-sulfo-beta-D-xylopyranose
組成式:	C5 H10 O14 S3
SMILES:	OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:	InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1
定義日:	2022-08-09
最終更新日:	2023-11-06
公開日:	2023-07-12
識別子（ID）:	2,3,4-tri-O-sulfo-beta-D-xylopyranose

TBG

TBG
表記:	3-methyl-L-valine
組成式:	C6 H13 N O2
SMILES:	O=C(O)C(N)C(C)(C)C
InChi:	InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
定義日:	1999-07-08
最終更新日:	2023-11-03
識別子（ID）:	3-methyl-L-valine

TDD

TDD
表記:	(2R)-2-amino-3,3-dimethyl-butanoic acid
組成式:	C6 H13 N O2
SMILES:	O=C(O)C(N)C(C)(C)C
InChi:	InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1
別名:	D-tert-leucine
定義日:	2008-06-02
最終更新日:	2023-11-03
識別子（ID）:	3-methyl-D-valine

TDF

TDF
表記:	4-(trifluoromethyl)-D-phenylalanine
組成式:	C10 H10 F3 N O2
SMILES:	FC(F)(F)c1ccc(cc1)CC(C(=O)O)N
InChi:	InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
定義日:	2011-09-15
最終更新日:	2023-11-03
識別子（ID）:	4-(trifluoromethyl)-D-phenylalanine

55I

55I
表記:	4-(trifluoromethyl)-L-phenylalanine
組成式:	C10 H10 F3 N O2
SMILES:	FC(F)(F)c1ccc(CC(N)C(=O)O)cc1
InChi:	InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
定義日:	2021-07-16
最終更新日:	2023-11-03
公開日:	2021-09-29
識別子（ID）:	4-(trifluoromethyl)-L-phenylalanine

YYQ

YYQ
表記:	2-acetamido-2-deoxy-alpha-L-galactopyranose
組成式:	C8 H15 N O6
SMILES:	O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m0/s1
別名:	N-acetyl-alpha-L-galactosamine
定義日:	2012-12-17
最終更新日:	2023-09-20
公開日:	2020-07-29
識別子（ID）:	2-(acetylamino)-2-deoxy-alpha-L-galactopyranose

RTV

RTV
表記:	2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
組成式:	C8 H15 N O5
SMILES:	OC1C(C(NC(C)=O)COC1CO)O
InChi:	InChI=1S/C8H15NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6-,7-,8-/m1/s1
定義日:	2020-02-25
最終更新日:	2023-09-20
公開日:	2020-07-29
識別子（ID）:	2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol

Z4Y

Z4Y
表記:	6-thio-alpha-D-mannopyranose
組成式:	C6 H12 O5 S
SMILES:	OC1C(O)C(OC(O)C1O)CS
InChi:	InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1
別名:	6-thio-alpha-D-mannose
定義日:	2012-12-17
最終更新日:	2023-08-03
公開日:	2018-08-01
識別子（ID）:	6-thio-alpha-D-mannopyranose

LAO

LAO
表記:	2-O-phosphono-alpha-L-arabinopyranose
組成式:	C5 H11 O8 P
SMILES:	O=P(OC1C(O)C(O)COC1O)(O)O
InChi:	InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
別名:	2-O-phosphono-alpha-L-arabinose
定義日:	2014-02-27
最終更新日:	2023-01-10
公開日:	2015-08-19
識別子（ID）:	2-O-phosphono-alpha-L-arabinopyranose

UBH

UBH
表記:	3-O-methyl-alpha-D-rhamnopyranose
組成式:	C7 H14 O5
SMILES:	OC1C(OC)C(O)C(C)OC1O
InChi:	InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m1/s1
別名:	6-deoxy-3-O-methyl-alpha-D-mannopyranose
定義日:	2022-08-16
最終更新日:	2022-09-16
公開日:	2022-09-21
識別子（ID）:	6-deoxy-3-O-methyl-alpha-D-mannopyranose

UBO

UBO
表記:	beta-D-rhamnopyranose
組成式:	C6 H12 O5
SMILES:	OC1C(O)C(C)OC(O)C1O
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m1/s1
別名:	6-deoxy-beta-D-mannopyranose
定義日:	2022-08-16
最終更新日:	2022-09-16
公開日:	2022-09-21
識別子（ID）:	6-deoxy-beta-D-mannopyranose

OQ6

OQ6
表記:	methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
組成式:	C28 H25 Cl N8 O3
SMILES:	Clc1cc(c(cc1)n1cnnn1)c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1
InChi:	InChI=1S/C28H25ClN8O3/c1-40-28(38)32-23-8-4-19(5-9-23)21-14-31-35(15-21)27(12-18-2-3-18)26-10-6-20(16-37(26)39)24-13-22(29)7-11-25(24)36-17-30-33-34-36/h4-11,13-18,27H,2-3,12H2,1H3,(H,32,38)/t27-/m1/s1
定義日:	2022-05-12
最終更新日:	2022-07-29
公開日:	2022-08-03
識別子（ID）:	methyl (4-{1-[(1R)-1-{(5P)-5-[(2M)-5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxo-1lambda~5~-pyridin-2-yl}-2-cyclopropylethyl]-1H-pyrazol-4-yl}phenyl)carbamate

7SR

7SR
表記:	(6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
組成式:	C30 H33 Br N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5
InChi:	InChI=1S/C30H33BrN4O3/c1-3-20(2)28-29(37)33(18-23-9-6-8-22-7-4-5-10-25(22)23)19-26-34(16-15-27(36)35(26)28)30(38)32-17-21-11-13-24(31)14-12-21/h4-14,20,26,28H,3,15-19H2,1-2H3,(H,32,38)/t20-,26+,28-/m0/s1
定義日:	2021-10-21
最終更新日:	2022-06-03
公開日:	2022-06-08
識別子（ID）:	(6~{S},9~{a}~{S})-~{N}-[(4-bromophenyl)methyl]-6-[(2~{S})-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

UE8

UE8
表記:	2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one
組成式:	C10 H12 N4 O2 S
SMILES:	O=C1NC(=S)N(C[CH]2CCCO2)c3[nH]cnc13
InChi:	InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
別名:	3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one
定義日:	2021-02-11
最終更新日:	2022-02-18
公開日:	2022-02-23
識別子（ID）:	3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one

5II

5II
表記:	methyl 2-deoxy-2-methyl-alpha-D-mannopyranoside
組成式:	C8 H16 O5
SMILES:	CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1C
InChi:	InChI=1S/C8H16O5/c1-4-6(10)7(11)5(3-9)13-8(4)12-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7+,8-/m0/s1
定義日:	2021-08-18
最終更新日:	2022-01-28
公開日:	2022-02-02
識別子（ID）:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-methyl-oxane-3,4-diol

7IE

7IE
表記:	Flupyradifurone
組成式:	C12 H11 Cl F2 N2 O2
SMILES:	FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2
InChi:	InChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2
別名:	3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one
定義日:	2021-08-05
最終更新日:	2022-01-28
公開日:	2022-02-02
識別子（ID）:	3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one

7RT

7RT
表記:	N-methyl-1H-indole-4-carboxamide
組成式:	C10 H10 N2 O
SMILES:	CNC(=O)c1cccc2[nH]ccc12
InChi:	InChI=1S/C10H10N2O/c1-11-10(13)8-3-2-4-9-7(8)5-6-12-9/h2-6,12H,1H3,(H,11,13)
定義日:	2021-08-23
最終更新日:	2021-10-15
公開日:	2021-10-20
識別子（ID）:	~{N}-methyl-1~{H}-indole-4-carboxamide

PA1

PA1
表記:	2-amino-2-deoxy-alpha-D-glucopyranose
組成式:	C6 H13 N O5
SMILES:	OC1C(O)C(OC(O)C1N)CO
InChi:	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1
別名:	alpah-D-glucosamine
定義日:	1999-07-08
最終更新日:	2021-08-24
識別子（ID）:	2-amino-2-deoxy-alpha-D-glucopyranose

XKJ

XKJ
表記:	dodecyl beta-D-glucopyranoside
組成式:	C18 H36 O6
SMILES:	C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCCC)O)O
InChi:	InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
定義日:	2020-12-17
最終更新日:	2021-07-30
公開日:	2021-08-04
識別子（ID）:	dodecyl beta-D-glucopyranoside

98W

98W
表記:	dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
組成式:	C10 H10 O5
SMILES:	COC(=O)c1cc(O)cc(c1)C(=O)OC
InChi:	InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
定義日:	2017-04-28
最終更新日:	2021-06-25
公開日:	2021-06-30
識別子（ID）:	dimethyl 5-oxidanylbenzene-1,3-dicarboxylate

12U

12U
表記:	N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
組成式:	C22 H33 N5 O2
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3
InChi:	InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
別名:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide
定義日:	2008-01-15
最終更新日:	2021-03-01
識別子（ID）:	N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

NGO

NGO
表記:	2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE
組成式:	C8 H14 N O5
SMILES:	O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C
InChi:	InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1
別名:	N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
定義日:	2000-08-25
最終更新日:	2021-03-01
識別子（ID）:	(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-1-ium

OMS

OMS
表記:	1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
組成式:	C38 H50 N6 O9 S
SMILES:	C1(C(CCCCCC=CC6C(NC(C2N1CC(C2)Oc4nc3c(ccc(c3)OC)nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6)NC(=O)OC7(C)CCC7)=O
InChi:	InChI=1S/C38H50N6O9S/c1-23-32(40-29-19-25(51-4)13-14-27(29)39-23)52-26-20-30-31(45)42-38(34(47)43-54(49,50)37(3)17-18-37)21-24(38)11-8-6-5-7-9-12-28(33(46)44(30)22-26)41-35(48)53-36(2)15-10-16-36/h8,11,13-14,19,24,26,28,30H,5-7,9-10,12,15-18,20-22H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t24-,26-,28+,30+,38-/m1/s1
別名:	P4-2 (NR02-61)
定義日:	2019-06-28
最終更新日:	2021-03-01
公開日:	2020-03-04
識別子（ID）:	1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate

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