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: 35338 results BIRD

4RQ

4RQ
Name:	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H16 Cl2 F N5
SMILES:	N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
InChi:	InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
Definition date:	2015-05-15
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

5Q1

5Q1
Name:	4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
Formula:	C13 H15 N O6
SMILES:	ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
InChi:	InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
Definition date:	2015-11-07
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid

5Q5

5Q5
Name:	1-(2-methylphenyl)thiourea
Formula:	C8 H10 N2 S
SMILES:	Cc1ccccc1NC(N)=S
InChi:	InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	1-(2-methylphenyl)thiourea

5Q7

5Q7
Name:	5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
Formula:	C8 H11 N3 O
SMILES:	CC(C)Cc1oc(N)c(n1)C#N
InChi:	InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

5Q8

5Q8
Name:	5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
Formula:	C11 H9 N3 O
SMILES:	Nc1oc(Cc2ccccc2)nc1C#N
InChi:	InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile

5Q9

5Q9
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide
Formula:	C10 H11 Cl2 N O
SMILES:	CN(Cc1c(Cl)cccc1Cl)C(C)=O
InChi:	InChI=1S/C10H11Cl2NO/c1-7(14)13(2)6-8-9(11)4-3-5-10(8)12/h3-5H,6H2,1-2H3
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-~{N}-methyl-ethanamide

5QA

5QA
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide
Formula:	C9 H9 Cl2 N O2
SMILES:	OCC(=O)NCc1c(Cl)cccc1Cl
InChi:	InChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide

5QB

5QB
Name:	~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
Formula:	C11 H15 N O3
SMILES:	COc1cccc(OC)c1CNC(C)=O
InChi:	InChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide

5QD

5QD
Name:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
Formula:	C9 H9 Cl2 N O
SMILES:	CC(=O)NCc1c(Cl)cccc1Cl
InChi:	InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)
Definition date:	2015-11-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide

052

052
Name:	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Formula:	C29 H32 N6 O3
SMILES:	c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChi:	InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
Definition date:	2015-04-24
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide

5RT

5RT
Name:	1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
Formula:	C25 H22 F3 N3 O3 S2
SMILES:	Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
InChi:	InChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3
Definition date:	2015-11-18
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide

TD2

TD2
Name:	3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
Formula:	C28 H30 F2 N6 O8 S
SMILES:	C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
InChi:	InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
Definition date:	2015-03-11
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside

5VJ

5VJ
Name:	6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
Formula:	C12 H9 N O2 S
SMILES:	O=[S]1(=O)Nc2ccccc2c3ccccc13
InChi:	InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide

5VK

5VK
Name:	ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
Formula:	C17 H18 O4
SMILES:	CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
InChi:	InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate

5VL

5VL
Name:	2-(2-hydroxyphenyl)phenol
Formula:	C12 H10 O2
SMILES:	Oc1ccccc1c2ccccc2O
InChi:	InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-(2-hydroxyphenyl)phenol

5VM

5VM
Name:	5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
Formula:	C7 H4 Cl N O S
SMILES:	Clc1ccc2OC(=S)Nc2c1
InChi:	InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
Definition date:	2015-12-09
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	5-chloranyl-3~{H}-1,3-benzoxazole-2-thione

60P

60P
Name:	3-methylthiophene-2-carboxylic acid
Formula:	C6 H6 O2 S
SMILES:	Cc1ccsc1C(O)=O
InChi:	InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	3-methylthiophene-2-carboxylic acid

60Q

60Q
Name:	2-pyrrol-1-ylbenzoic acid
Formula:	C11 H9 N O2
SMILES:	OC(=O)c1ccccc1n2cccc2
InChi:	InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
Definition date:	2016-01-12
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-pyrrol-1-ylbenzoic acid

61O

61O
Name:	2-(pyridin-3-yl)benzoic acid
Formula:	C12 H9 N O2
SMILES:	c1(cnccc1)c2ccccc2C(O)=O
InChi:	InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
Definition date:	2016-01-13
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2-(pyridin-3-yl)benzoic acid

62M

62M
Name:	[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
Formula:	C20 H21 N3 O3
SMILES:	C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O
InChi:	InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
Definition date:	2016-01-18
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone

64Z

64Z
Name:	Geraniol
Formula:	C10 H18 O
SMILES:	C(=C/CCC(=CCO)C)(C)C
InChi:	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Definition date:	2016-01-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(2E)-3,7-dimethylocta-2,6-dien-1-ol

650

650
Name:	Beta-Myrcene
Formula:	C10 H18
SMILES:	C(=[C@H]CCC(=[C@H]C)C)(C)C
InChi:	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
Definition date:	2016-01-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(6E)-2,6-dimethylocta-2,6-diene

6AE

6AE
Name:	4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
Formula:	C14 H19 N5 O3 S
SMILES:	c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
InChi:	InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
Definition date:	2016-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide

6AF

6AF
Name:	(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
Formula:	C17 H21 Br N4 O3 S
SMILES:	c3(Nc1ccc(cc1)S(C2CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C
InChi:	InChI=1S/C17H21BrN4O3S/c1-10(23)11(2)25-16-15(18)9-20-17(22-16)21-12-3-5-13(6-4-12)26(19,24)14-7-8-14/h3-6,9-11,14,19,23H,7-8H2,1-2H3,(H,20,21,22)/t10-,11-,26+/m1/s1
Definition date:	2016-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol

4C8

4C8
Name:	2,4-dibromophenyl 2,4,6-tribromophenyl ether
Formula:	C12 H5 Br5 O
SMILES:	1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
InChi:	InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
Definition date:	2015-02-26
Last modified:	2016-04-22
Release date:	2016-04-27
Identifier:	2,4-dibromophenyl 2,4,6-tribromophenyl ether

<1005 1006 1007 1008 1009 1010 101110121013 1014 1015 1016 1017 1018 1019 1020 >

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon