Chemie Search results for query - 日本蛋白質結構資料庫

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 35504 results BIRD

6XK

6XK
Name:	~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C22 H24 N8 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:	InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1
Definition date:	2016-07-14
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

4CU

4CU
Name:	(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid
Formula:	C21 H22 O4
SMILES:	CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O
InChi:	InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+
Definition date:	2016-12-05
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid

I5W

I5W
Name:	(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid
Formula:	C22 H18 O3
SMILES:	Cc1ccc(cc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3
InChi:	InChI=1S/C22H18O3/c1-15-7-10-18(17-5-3-2-4-6-17)14-19(15)20-13-16(8-11-21(20)23)9-12-22(24)25/h2-14,23H,1H3,(H,24,25)/b12-9+
Definition date:	2016-12-02
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid

ZEX

ZEX
Name:	(1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol
Formula:	C40 H56 O2
SMILES:	OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=CC(C)C(O)CC1(C)C)C)C)C)C)C(C)(C)C2)C
InChi:	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h11-25,34,36,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,36-,38+/m0/s1
Definition date:	2005-09-06
Last modified:	2017-10-30
Identifier:	(1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol

WY5

WY5
Name:	7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
Formula:	C25 H26 O5
SMILES:	Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C
InChi:	InChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)
Definition date:	2016-09-27
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid

7XP

7XP
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
Formula:	C17 H34 N4 O10
SMILES:	C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O
InChi:	InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
Definition date:	2016-12-12
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

827

827
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
Formula:	C19 H38 N4 O10
SMILES:	C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(C2O)OC3OCC(O)(C)C(C3O)NC)N
InChi:	InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
Definition date:	2016-12-15
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

LLI

LLI
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C27 H36 N4 O4
SMILES:	COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

LLN

LLN
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C28 H38 N4 O5
SMILES:	OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

7NQ

7NQ
Name:	~{N}-(4-ethoxyquinazolin-2-yl)propanamide
Formula:	C13 H15 N3 O2
SMILES:	CCOc1nc(NC(=O)CC)nc2ccccc12
InChi:	InChI=1S/C13H15N3O2/c1-3-11(17)15-13-14-10-8-6-5-7-9(10)12(16-13)18-4-2/h5-8H,3-4H2,1-2H3,(H,14,15,16,17)
Definition date:	2016-11-28
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	~{N}-(4-ethoxyquinazolin-2-yl)propanamide

7NT

7NT
Name:	~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide
Formula:	C13 H16 N4 O2 S
SMILES:	CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3
InChi:	InChI=1S/C13H16N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h3,8H,2,4-7H2,1H3,(H,14,15,16,18)
Definition date:	2016-11-28
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide

7QM

7QM
Name:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
Formula:	C19 H39 N5 O10
SMILES:	C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
InChi:	InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1
Definition date:	2016-11-30
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

A5E

A5E
Name:	3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
Formula:	C8 H8 N2 O S
SMILES:	O=C1CCC(=NN1)c2sccc2
InChi:	InChI=1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one

A5H

A5H
Name:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Formula:	C11 H9 Cl N2 S
SMILES:	Clc1ccc(cc1)C2=CSC3=NCCN23
InChi:	InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11/h1-4,7H,5-6H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

A5K

A5K
Name:	1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
Formula:	C11 H13 Cl F3 N3
SMILES:	FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChi:	InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

A5Q

A5Q
Name:	4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
Formula:	C9 H6 F3 N3 S
SMILES:	Nc1snnc1c2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine

A5W

A5W
Name:	cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
Formula:	C17 H23 N O2
SMILES:	COc1ccccc1C2CCN(CC2)C(=O)C3CCC3
InChi:	InChI=1S/C17H23NO2/c1-20-16-8-3-2-7-15(16)13-9-11-18(12-10-13)17(19)14-5-4-6-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

A5Z

A5Z
Name:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
Formula:	C11 H9 Cl2 N O2
SMILES:	Cc1onc(c1CO)c2c(Cl)cccc2Cl
InChi:	InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol

A65

A65
Name:	[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
Formula:	C6 H9 N O S3
SMILES:	CSc1snc(SC)c1CO
InChi:	InChI=1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	[3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol

A6E

A6E
Name:	3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
Formula:	C13 H16 F N O2 S
SMILES:	Fc1ccc(OCCC(=O)N2CCSCC2)cc1
InChi:	InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)17-8-5-13(16)15-6-9-18-10-7-15/h1-4H,5-10H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one

A6H

A6H
Name:	6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
Formula:	C11 H8 Cl2 N2 O
SMILES:	Nc1ccc(Oc2c(Cl)cccc2Cl)nc1
InChi:	InChI=1S/C11H8Cl2N2O/c12-8-2-1-3-9(13)11(8)16-10-5-4-7(14)6-15-10/h1-6H,14H2
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine

A6W

A6W
Name:	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
Formula:	C10 H9 N O2 S2
SMILES:	COC(=O)c1sc(cc1N)c2sccc2
InChi:	InChI=1S/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate

A6Z

A6Z
Name:	2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
Formula:	C12 H15 Cl N3
SMILES:	Clc1cccc(c1)N2CC[NH+](CC2)CC#N
InChi:	InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile

A7H

A7H
Name:	6-ethoxy-2-methyl-1,3-benzothiazole
Formula:	C10 H11 N O S
SMILES:	CCOc1ccc2nc(C)sc2c1
InChi:	InChI=1S/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	6-ethoxy-2-methyl-1,3-benzothiazole

A7K

A7K
Name:	[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
Formula:	C13 H21 N2 O
SMILES:	[NH3+]Cc1ccccc1N2CCC(CO)CC2
InChi:	InChI=1S/C13H20N2O/c14-9-12-3-1-2-4-13(12)15-7-5-11(10-16)6-8-15/h1-4,11,16H,5-10,14H2/p+1
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium

<903 904 905 906 907 908 909910911 912 913 914 915 916 917 918 >

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon