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

5ZX

5ZX
表記:	2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
組成式:	C12 H12 N2 O2 S
SMILES:	Nc1sc(CCc2ccccc2)c(n1)C(O)=O
InChi:	InChI=1S/C12H12N2O2S/c13-12-14-10(11(15)16)9(17-12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14)(H,15,16)
定義日:	2023-01-10
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid

60J

60J
表記:	2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
組成式:	C10 H10 N2 O2 S2
SMILES:	Nc1sc(CCc2sccc2)c(n1)C(O)=O
InChi:	InChI=1S/C10H10N2O2S2/c11-10-12-8(9(13)14)7(16-10)4-3-6-2-1-5-15-6/h1-2,5H,3-4H2,(H2,11,12)(H,13,14)
定義日:	2023-01-10
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid

QDL

QDL
表記:	Antheraxanthin
組成式:	C40 H56 O3
SMILES:	CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH](O)C1
InChi:	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
別名:	(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
定義日:	2022-10-25
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

QI0

QI0
表記:	Basmisanil
組成式:	C21 H20 F N3 O5 S
SMILES:	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
InChi:	InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
別名:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
定義日:	2022-10-29
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

QK9

QK9
表記:	5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
組成式:	C13 H8 Br F2 N5
SMILES:	FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24
InChi:	InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
定義日:	2022-11-08
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene

QKF

QKF
表記:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
組成式:	C21 H22 N4 O5 S
SMILES:	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
InChi:	InChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3
定義日:	2022-11-08
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

QM7

QM7
表記:	6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
組成式:	C22 H26 N4 O4
SMILES:	CCC[CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
InChi:	InChI=1S/C22H26N4O4/c1-4-5-18(12-27)25-22(28)17-8-9-20(24-11-17)29-13-19-15(3)30-26-21(19)16-7-6-14(2)23-10-16/h6-11,18,27H,4-5,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1
定義日:	2022-11-09
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide

QMJ

QMJ
表記:	ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
組成式:	C18 H19 N3 O4
SMILES:	CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[CH]4c12
InChi:	InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
定義日:	2022-11-09
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

QR3

QR3
表記:	2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
組成式:	C21 H24 N6 O3
SMILES:	Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5
InChi:	InChI=1S/C21H24N6O3/c1-14-5-6-18(24-23-14)20-17(15(2)30-25-20)11-27-19(28)9-16(10-22-27)26-12-21(13-26)7-3-4-8-29-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
定義日:	2022-11-11
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one

TJI

TJI
表記:	ethyl 3-bromanyl-2-methyl-propanoate
組成式:	C6 H11 Br O2
SMILES:	CCOC(=O)[CH](C)CBr
InChi:	InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m0/s1
別名:	Ethyl 2-(bromomethyl)acrylate (precursor)
定義日:	2023-01-06
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	ethyl 3-bromanyl-2-methyl-propanoate

FX9

FX9
表記:	(2S)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
組成式:	C10 H10 F3 N O2
SMILES:	N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O
InChi:	InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
定義日:	2020-06-30
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	(2~{S})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

FXC

FXC
表記:	(2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
組成式:	C10 H10 F3 N O2
SMILES:	N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O
InChi:	InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
定義日:	2020-06-30
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	(2~{R})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

FXF

FXF
表記:	(2R)-2-azanyl-3-(3-bromophenyl)propanoic acid
組成式:	C9 H10 Br N O2
SMILES:	N[CH](Cc1cccc(Br)c1)C(O)=O
InChi:	InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
定義日:	2020-06-30
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	(2~{R})-2-azanyl-3-(3-bromophenyl)propanoic acid

FXL

FXL
表記:	(2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid
組成式:	C9 H10 Cl N O2
SMILES:	N[CH](Cc1cccc(Cl)c1)C(O)=O
InChi:	InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
定義日:	2020-06-30
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	(2~{R})-2-azanyl-3-(3-chlorophenyl)propanoic acid

5I6

5I6
表記:	2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:	C15 H16 N2 O3 S
SMILES:	Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O
InChi:	InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
定義日:	2023-01-09
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

5IY

5IY
表記:	2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
組成式:	C8 H12 N2 O2 S
SMILES:	CC(C)Cc1sc(N)nc1C(O)=O
InChi:	InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
定義日:	2023-01-09
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

IS9

IS9
表記:	dimethylcarbamodithioic acid
組成式:	C3 H7 N S2
SMILES:	CN(C)C(S)=S
InChi:	InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
定義日:	2023-08-03
最終更新日:	2023-10-27
公開日:	2023-11-01
識別子（ID）:	dimethylcarbamodithioic acid

K16

K16
表記:	Cephaeline
組成式:	C28 H38 N2 O4
SMILES:	CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45
InChi:	InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
別名:	(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
定義日:	2023-08-10
最終更新日:	2023-10-25
公開日:	2023-09-13
識別子（ID）:	(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

VF0

VF0
表記:	(2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid
組成式:	C20 H38 N O9 P
SMILES:	CCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC[CH](N)C(O)=O
InChi:	InChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h5-6,17-18,22H,2-4,7-16,21H2,1H3,(H,24,25)(H,26,27)/t17-,18-/m1/s1
定義日:	2023-07-21
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	(2~{R})-2-azanyl-3-[oxidanyl-[(2~{R})-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid

X9T

X9T
表記:	(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
組成式:	C22 H20 Cl N5 O3
SMILES:	Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C
InChi:	InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29)
定義日:	2022-11-08
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	(9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one

WEB

WEB
表記:	alpha-D-psicopyranose
組成式:	C6 H12 O6
SMILES:	OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1
別名:	(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
定義日:	2023-10-02
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

VX0

VX0
表記:	(6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide
組成式:	C19 H20 F3 N5 O2
SMILES:	C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4
InChi:	InChI=1S/C19H20F3N5O2/c1-10-11(2)27-16(15(8-23-27)25-5-3-4-17(25)28)9-26(10)19(29)24-12-6-13(20)18(22)14(21)7-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,24,29)
定義日:	2023-08-31
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	(6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide

WYN

WYN
表記:	quinalphos
組成式:	C12 H15 N2 O3 P S
SMILES:	CCOP(=S)(OCC)Oc1cnc2ccccc2n1
InChi:	InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
別名:	O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate
定義日:	2022-10-24
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate

WYS

WYS
表記:	parathion
組成式:	C10 H14 N O5 P S
SMILES:	S=P(Oc1ccc(cc1)N(=O)=O)(OCC)OCC
InChi:	InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
別名:	O,O-diethyl O-(4-nitrophenyl) phosphorothioate
定義日:	2022-10-24
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	O,O-diethyl O-(4-nitrophenyl) phosphorothioate

WYW

WYW
表記:	triazophos
組成式:	C12 H16 N3 O3 P S
SMILES:	CCOP(=S)(OCC)Oc1ncn(n1)c1ccccc1
InChi:	InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
別名:	O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
定義日:	2022-10-24
最終更新日:	2023-10-20
公開日:	2023-10-25
識別子（ID）:	O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate

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