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: 43846 results BIRD

U0G

U0G
Name:	4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
Formula:	C18 H20 N2 O3
SMILES:	COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N
InChi:	InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
Definition date:	2020-04-08
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile

QDT

QDT
Name:	2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
Formula:	C23 H23 N3 O5
SMILES:	COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
InChi:	InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3
Definition date:	2020-06-08
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate

RZA

RZA
Name:	6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
Formula:	C15 H17 F3 N4 O3
SMILES:	C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3
InChi:	InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1
Definition date:	2020-03-03
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

QV5

QV5
Name:	5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
Formula:	C22 H24 Cl F N4 O2
SMILES:	CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4
InChi:	InChI=1S/C22H24ClFN4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
Definition date:	2020-08-13
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide

QVB

QVB
Name:	5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
Formula:	C18 H16 Cl F N2 O2
SMILES:	CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O
InChi:	InChI=1S/C18H16ClFN2O2/c1-9(2)24-15-6-4-3-5-10(15)16-11-7-12(19)13(20)8-14(11)22-17(16)18(21)23/h3-9,22H,1-2H3,(H2,21,23)
Definition date:	2020-08-13
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide

QVK

QVK
Name:	5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
Formula:	C15 H11 Cl N2 O
SMILES:	NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3
InChi:	InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(18-12)15(17)19)9-4-2-1-3-5-9/h1-8,18H,(H2,17,19)
Definition date:	2020-08-14
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide

VPG

VPG
Name:	6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C18 H20 Cl2 N5 O7 P
SMILES:	c1(c(cccc1)CNc2c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)O4)O)O)Cl
InChi:	InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
Definition date:	2020-08-31
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

QW5

QW5
Name:	5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
Formula:	C16 H13 Cl N2 O2
SMILES:	COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
InChi:	InChI=1S/C16H13ClN2O2/c1-21-11-4-2-3-9(7-11)14-12-8-10(17)5-6-13(12)19-15(14)16(18)20/h2-8,19H,1H3,(H2,18,20)
Definition date:	2020-08-14
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide

GJO

GJO
Name:	4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
Formula:	C24 H20 N4 O7 S
SMILES:	COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4
InChi:	InChI=1S/C24H20N4O7S/c1-14(29)25-16-5-3-4-15(12-16)19-10-11-22(28(31)32)23-20(19)13-21(26-23)24(30)27-36(33,34)18-8-6-17(35-2)7-9-18/h3-13,26H,1-2H3,(H,25,29)(H,27,30)
Definition date:	2020-08-31
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-(3-acetamidophenyl)-~{N}-(4-methoxyphenyl)sulfonyl-7-nitro-1~{H}-indole-2-carboxamide

EJ9

EJ9
Name:	(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C32 H39 N O6 S
SMILES:	Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
InChi:	InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1
Definition date:	2019-12-27
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

E1R

E1R
Name:	(2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
Formula:	C13 H17 N2 O9 P
SMILES:	CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1
Definition date:	2019-10-02
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-3-acetyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

E3X

E3X
Name:	4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol
Formula:	C12 H15 N O
SMILES:	CN1CCC(=CC1)c2ccc(O)cc2
InChi:	InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3
Definition date:	2019-10-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenol

E7M

E7M
Name:	3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
Formula:	C30 H29 F3 N6 O2
SMILES:	c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5
InChi:	InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)
Definition date:	2017-12-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide

940

940
Name:	(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C31 H38 N2 O6 S
SMILES:	Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
InChi:	InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1
Definition date:	2019-12-27
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	(2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

N1N

N1N
Name:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid
Formula:	C21 H15 Cl2 N3 O4 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl
InChi:	InChI=1S/C21H15Cl2N3O4S/c1-10-15(22)16(23)18(24-10)19(27)26-21-25-17-13(30-9-11-5-3-2-4-6-11)7-12(20(28)29)8-14(17)31-21/h2-8,24H,9H2,1H3,(H,28,29)(H,25,26,27)
Definition date:	2019-11-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid

N6E

N6E
Name:	N6-Methyladenosine 5'-triphosphate
Formula:	C11 H18 N5 O13 P3
SMILES:	CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:	2019-11-14
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

O4Z

O4Z
Name:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccccc2F)cc1
InChi:	InChI=1S/C16H19FN4O3S/c17-15-4-2-1-3-12(15)11-19-9-10-20-16(22)21-13-5-7-14(8-6-13)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-04
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O55

O55
Name:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 Br N4 O4 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
InChi:	InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O5H

O5H
Name:	1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H20 N4 O3 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)c1
InChi:	InChI=1S/C16H20N4O3S/c17-24(22,23)15-8-4-7-14(11-15)20-16(21)19-10-9-18-12-13-5-2-1-3-6-13/h1-8,11,18H,9-10,12H2,(H2,17,22,23)(H2,19,20,21)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea

O5K

O5K
Name:	1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1
InChi:	InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

O5N

O5N
Name:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H19 F N4 O3 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1
InChi:	InChI=1S/C16H19FN4O3S/c17-15-7-2-1-4-12(15)11-19-8-9-20-16(22)21-13-5-3-6-14(10-13)25(18,23)24/h1-7,10,19H,8-9,11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea

O5T

O5T
Name:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:	C16 H19 Br N4 O4 S
SMILES:	N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1
InChi:	InChI=1S/C16H19BrN4O4S/c17-12-5-4-11(15(22)8-12)10-19-6-7-20-16(23)21-13-2-1-3-14(9-13)26(18,24)25/h1-5,8-9,19,22H,6-7,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:	2020-02-05
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea

OWQ

OWQ
Name:	3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula:	C20 H20 N8 O
SMILES:	COc1ccc(cc1)n2nnc3cnc(N[CH]4CCN(C4)c5ccncc5)nc23
InChi:	InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1
Definition date:	2020-04-06
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

OXW

OXW
Name:	5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
Formula:	C20 H19 F N10
SMILES:	CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2
InChi:	InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26)
Definition date:	2020-04-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile

OYB

OYB
Name:	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
Formula:	C17 H21 N7 O
SMILES:	COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23
InChi:	InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-
Definition date:	2020-04-07
Last modified:	2020-09-18
Release date:	2020-09-23
Identifier:	~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

<726 727 728 729 730 731 732733734 735 736 737 738 739 740 741 >

237992

PDB entries from 2025-06-25

PDB statistics

PDBj update info

Contact PDBj

numon