Chemie Search results for query - Protein Data Bank Japan

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: 37663 results BIRD

XOS

XOS
Name:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Formula:	C15 H12 O3
SMILES:	c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
InChi:	InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid

XBS

XBS
Name:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:	C15 H13 B O4
SMILES:	c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:	InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid

S2L

S2L
Name:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Formula:	C14 H11 Cl O3
SMILES:	c1c(cc(cc1O)[C@H]=Cc2c(cc(cc2)O)Cl)O
InChi:	InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol

S4B

S4B
Name:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H13 B O4
SMILES:	c2(ccc(C=Cc1cc(O)cc(O)c1)cc2)B(O)O
InChi:	InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

747

747
Name:	(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:	C12 H9 F2 N3 O3
SMILES:	Fc2cc([C@H]=C1C(=O)N(C(=N1)C=NO)C)cc(c2O)F
InChi:	InChI=1S/C12H9F2N3O3/c1-17-10(5-15-20)16-9(12(17)19)4-6-2-7(13)11(18)8(14)3-6/h2-5,18,20H,1H3/b9-4-,15-5+
Definition date:	2016-08-22
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one

7BV

7BV
Name:	(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:	C17 H19 N3 O2 S2
SMILES:	OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
InChi:	InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
Definition date:	2016-09-30
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

7E7

7E7
Name:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C16 H14 N6 O
SMILES:	Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
InChi:	InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

7EA

7EA
Name:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C14 H14 N4 O2
SMILES:	COc1ccc(cc1OC)c2ccc3nnc(C)n3n2
InChi:	InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

7P7

7P7
Name:	N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
Formula:	C42 H46 N6 O11 S2
SMILES:	c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(ccc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5=O)C)sc(C(=N)NC6CCS(=O)(=O)CC6)c7
InChi:	InChI=1S/C42H46N6O11S2/c1-47-22-28(37-27(40(47)52)21-33(60-37)38(43)45-25-14-18-61(55,56)19-15-25)24-10-12-30(32(20-24)57-2)59-23-35(50)44-16-5-3-4-6-17-58-31-9-7-8-26-36(31)42(54)48(41(26)53)29-11-13-34(49)46-39(29)51/h7-10,12,20-22,25,29H,3-6,11,13-19,23H2,1-2H3,(H2,43,45)(H,44,50)(H,46,49,51)/t29-/m0/s1
Definition date:	2016-11-28
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide

7VG

7VG
Name:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H12 B Cl O4
SMILES:	c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
InChi:	InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

89O

89O
Name:	(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Formula:	C21 H20 O8
SMILES:	COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24
InChi:	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
Definition date:	2017-05-22
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

9UE

9UE
Name:	Jasplakinolide
Formula:	C36 H45 Br N4 O6
SMILES:	C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
InChi:	InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
Definition date:	2017-07-13
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(4~{R},7~{R},10~{S},13~{S},15~{E},17~{R},19~{S})-7-[(2-bromanyl-1~{H}-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

8ZJ

8ZJ
Name:	4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
Formula:	C15 H13 N3 O2
SMILES:	c3c(c2cc(O)n1c(c(cc1)C(NC)=O)n2)cccc3
InChi:	InChI=1S/C15H13N3O2/c1-16-15(20)11-7-8-18-13(19)9-12(17-14(11)18)10-5-3-2-4-6-10/h2-9,19H,1H3,(H,16,20)
Definition date:	2017-03-23
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide

8ZM

8ZM
Name:	5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
Formula:	C10 H7 N5 O
SMILES:	c3(c1nc2n(c(c1)O)nnn2)ccccc3
InChi:	InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H
Definition date:	2017-03-23
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	5-phenyltetrazolo[1,5-a]pyrimidin-7-ol

8ZP

8ZP
Name:	(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
Formula:	C21 H21 N3 O4
SMILES:	c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4
InChi:	InChI=1S/C21H21N3O4/c25-18-12-17(13-6-2-1-3-7-13)22-19-15(10-11-24(18)19)20(26)23-16-9-5-4-8-14(16)21(27)28/h1-3,6-7,10-12,14,16,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t14-,16+/m1/s1
Definition date:	2017-03-23
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid

8ZS

8ZS
Name:	4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
Formula:	C17 H17 N3 O3
SMILES:	c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O
InChi:	InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1
Definition date:	2017-03-23
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide

93H

93H
Name:	4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
Formula:	C17 H21 N O3
SMILES:	COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1
InChi:	InChI=1S/C17H21NO3/c1-21-15-5-2-13(3-6-15)8-10-18-11-9-14-4-7-16(19)17(20)12-14/h2-7,12,18-20H,8-11H2,1H3
Definition date:	2017-04-13
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol

9BY

9BY
Name:	[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
Formula:	C12 H9 N3 O2 S
SMILES:	n3c(c2n(c1ccccc1n2)CC(O)=O)csc3
InChi:	InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
Definition date:	2017-04-17
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid

9DJ

9DJ
Name:	3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
Formula:	C24 H25 N3 O2
SMILES:	c1cc(C(O)=O)c(cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C
InChi:	InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1
Definition date:	2017-04-20
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid

9FJ

9FJ
Name:	3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
Formula:	C18 H20 N2 O3
SMILES:	O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC
InChi:	InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid

9L2

9L2
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C15 H19 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3
InChi:	InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1
Definition date:	2017-05-31
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol

9L8

9L8
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol
Formula:	C18 H20 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]nc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C18H20N4O4/c19-13-15(25)14(24)12(8-23)26-16(13)18-20-17(21-22-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-16,23-25H,8,19H2,(H,20,21,22)/t12-,13-,14-,15-,16-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4-diol

9LB

9LB
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Formula:	C14 H18 N4 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3
InChi:	InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol

9LE

9LE
Name:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol
Formula:	C19 H21 N3 O4
SMILES:	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H21N3O4/c20-15-17(25)16(24)14(9-23)26-18(15)19-21-8-13(22-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,23-25H,9,20H2,(H,21,22)/t14-,15-,16-,17-,18-/m1/s1
Definition date:	2017-06-01
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol

M39

M39
Name:	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H15 F N4 O S
SMILES:	O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
InChi:	InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
Definition date:	2016-09-22
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

<950 951 952 953 954 955 956957958 959 960 961 962 963 964 965 >

233249

PDB entries from 2025-03-19

PDB statistics

PDBj update info

Contact PDBj

numon