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: 35294 件 BIRD

WRV

WRV
表記:	N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
組成式:	C11 H15 F N2 O2
SMILES:	N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
InChi:	InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea

WRY

WRY
表記:	7-fluoro-N,2-dimethylquinoline-3-carboxamide
組成式:	C12 H11 F N2 O
SMILES:	N(C)C(=O)c2cc1ccc(F)cc1nc2C
InChi:	InChI=1S/C12H11FN2O/c1-7-10(12(16)14-2)5-8-3-4-9(13)6-11(8)15-7/h3-6H,1-2H3,(H,14,16)
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	7-fluoro-N,2-dimethylquinoline-3-carboxamide

WS4

WS4
表記:	N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
組成式:	C11 H11 N3 O2
SMILES:	n2n(cc(C(=O)Nc1ccc(cc1)O)c2)C
InChi:	InChI=1S/C11H11N3O2/c1-14-7-8(6-12-14)11(16)13-9-2-4-10(15)5-3-9/h2-7,15H,1H3,(H,13,16)
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide

WSG

WSG
表記:	N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
組成式:	C12 H12 F N3 O
SMILES:	n2(CC)ncc(NC(=O)c1ccc(cc1)F)c2
InChi:	InChI=1S/C12H12FN3O/c1-2-16-8-11(7-14-16)15-12(17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3,(H,15,17)
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide

WSJ

WSJ
表記:	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
組成式:	C12 H15 N3 O3 S
SMILES:	N1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C
InChi:	InChI=1S/C12H15N3O3S/c1-9-11(13-19(3,17)18)12(16)15(14(9)2)10-7-5-4-6-8-10/h4-8,13H,1-3H3
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide

WSM

WSM
表記:	4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
組成式:	C11 H14 N2 O2
SMILES:	NCCCN2c1c(cccc1)OCC2=O
InChi:	InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2
定義日:	2020-11-04
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one

WSY

WSY
表記:	3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
組成式:	C7 H11 N3 O2
SMILES:	n1(CCC(=O)O)c(C)nc(n1)C
InChi:	InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid

VUA

VUA
表記:	4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
組成式:	C18 H24 N4
SMILES:	n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3
InChi:	InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)
定義日:	2020-09-15
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine

VUD

VUD
表記:	6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
組成式:	C19 H16 F N5 O2
SMILES:	C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4
InChi:	InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1
定義日:	2020-09-15
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one

SYQ

SYQ
表記:	(S)-N-(1-cyclopropylethyl)-6-methylpicolinamide
組成式:	C12 H16 N2 O
SMILES:	C[CH](NC(=O)c1cccc(C)n1)C2CC2
InChi:	InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
別名:	~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
定義日:	2020-12-07
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide

H2L

H2L
表記:	1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
組成式:	C20 H19 N5 O3 S2
SMILES:	O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34
InChi:	InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
定義日:	2020-10-26
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	1-[3-[2-(1~{H}-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea

H2R

H2R
表記:	N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
組成式:	C24 H23 F3 N4 O2
SMILES:	FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1
InChi:	InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)
定義日:	2020-10-27
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	~{N}-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide

S65

S65
表記:	heptachlor endo-epoxide
組成式:	C10 H5 Cl7 O
SMILES:	Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(Cl)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl
InChi:	InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1
別名:	(1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13

S68

S68
表記:	endosulfan
組成式:	C9 H6 Cl6 O3 S
SMILES:	ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl
InChi:	InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+
別名:	6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

S6E

S6E
表記:	(-)cis-chlordane
組成式:	C10 H6 Cl8
SMILES:	Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
InChi:	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m1/s1
別名:	(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene

S6H

S6H
表記:	(+)cis-chlordane
組成式:	C10 H6 Cl8
SMILES:	Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
InChi:	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1
別名:	(1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	(1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene

S6T

S6T
表記:	pretilachlor
組成式:	C17 H26 Cl N O2
SMILES:	CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChi:	InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
別名:	2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide

S6W

S6W
表記:	fipronil
組成式:	C12 H4 Cl2 F6 N4 O S
SMILES:	Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
InChi:	InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1
別名:	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

S6Y

S6Y
表記:	6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid
組成式:	C9 H12 N2 O3
SMILES:	CC(C)CC1=NC(=O)NC(=C1)C(O)=O
InChi:	InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
定義日:	2020-03-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	4-(2-methylpropyl)-2-oxidanylidene-1~{H}-pyrimidine-6-carboxylic acid

S6Z

S6Z
表記:	oxadiazon
組成式:	C15 H18 Cl2 N2 O3
SMILES:	CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
InChi:	InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
別名:	3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one
定義日:	2020-11-10
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one

T3Z

T3Z
表記:	(R)-N-(1-cyclopropylethyl)-6-methylpicolinamide
組成式:	C12 H16 N2 O
SMILES:	C[CH](NC(=O)c1cccc(C)n1)C2CC2
InChi:	InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m1/s1
別名:	~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
定義日:	2020-12-14
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide

H4L

H4L
表記:	3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
組成式:	C20 H21 N3 O3
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
InChi:	InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

H4O

H4O
表記:	5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
組成式:	C20 H21 N3 O3
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO
InChi:	InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)17-8-6-16(7-9-17)5-3-2-4-12-24/h6-11,13,15,24-25H,2,4,12,14H2,1H3/t15-/m0/s1
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol

H4R

H4R
表記:	4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
組成式:	C26 H28 N4 O4
SMILES:	C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45
InChi:	InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1
定義日:	2020-11-05
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

T2K

T2K
表記:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
組成式:	C18 H13 Cl2 N O3
SMILES:	OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3
InChi:	InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
定義日:	2020-12-13
最終更新日:	2021-01-08
公開日:	2021-01-13
識別子（ID）:	3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

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