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: 44295 results BIRD

TTX

TTX
Name:	TENTOXIN
Formula:	C22 H30 N4 O4
SMILES:	O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=Cc2ccccc2)C)CC(C)C
InChi:	InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
Definition date:	2002-01-14
Last modified:	2021-05-11
Identifier:	(3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CDL

CDL
Name:	CARDIOLIPIN
Formula:	C81 H156 O17 P2
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t76-,77-/m1/s1
Synonyms:	DIPHOSPHATIDYL GLYCEROL
Definition date:	1999-11-19
Last modified:	2021-05-11
Identifier:	[3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2-oxidanyl-propyl] [(2~{R})-2,3-di(octadecanoyloxy)propyl] phosphate

CPH

CPH
Name:	(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
Formula:	C21 H24 O9
SMILES:	CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:	InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1
Synonyms:	None
Definition date:	1999-07-08
Last modified:	2021-05-11
Identifier:	(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose

01P

01P
Name:	N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
Formula:	C24 H24 N6 O2
SMILES:	n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
InChi:	InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
Definition date:	2011-02-17
Last modified:	2021-05-11
Identifier:	N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine

PWB

PWB
Name:	3',3'-c-[2'FdAMP-2'FdAM(PS)]
Formula:	C20 H24 F2 N10 O9 P2 S
SMILES:	[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:	InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1
Synonyms:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Definition date:	2020-04-29
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	[9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium

YQJ

YQJ
Name:	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
Formula:	C21 H34 N6 O2
SMILES:	CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
InChi:	InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)
Definition date:	2021-03-22
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine

SQH

SQH
Name:	2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
Formula:	C15 H10 O6
SMILES:	Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
InChi:	InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
Synonyms:	3',4',7,8-Tetrahydroxyflavone
Definition date:	2020-05-15
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one

YDY

YDY
Name:	(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
Formula:	C26 H26 F8 N2 O6 S2
SMILES:	c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
InChi:	InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide

Y21

Y21
Name:	(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
Formula:	C20 H22 F N3 O4
SMILES:	c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
InChi:	InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
Definition date:	2021-01-27
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

PZK

PZK
Name:	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C15 H11 F N6
SMILES:	Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N
InChi:	InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0E

Q0E
Name:	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C14 H11 N7
SMILES:	Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N
InChi:	InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0H

Q0H
Name:	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C15 H10 F2 N6
SMILES:	Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N
InChi:	InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0N

Q0N
Name:	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C14 H17 N7 O
SMILES:	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
InChi:	InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0Q

Q0Q
Name:	4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C16 H14 N6
SMILES:	C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
InChi:	InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0T

Q0T
Name:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Formula:	C12 H12 N6 O2
SMILES:	CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate

Q0W

Q0W
Name:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Formula:	C10 H10 N6
SMILES:	CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile

Q0Z

Q0Z
Name:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Formula:	C14 H11 Cl F N5
SMILES:	Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:	InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine

Q1E

Q1E
Name:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Formula:	C13 H19 N7 O3 S
SMILES:	CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide

Q1H

Q1H
Name:	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
Formula:	C13 H10 F3 N3 O
SMILES:	Nc1nc2cc(ccc2n1Cc3occc3)C(F)(F)F
InChi:	InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine

Q1K

Q1K
Name:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C10 H14 N6 O2 S
SMILES:	C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Q1Q

Q1Q
Name:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
Formula:	C14 H15 N3
SMILES:	N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:	InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine

W5Y

W5Y
Name:	5'-O-(L-phenylalanylsulfamoyl)adenosine
Formula:	C19 H23 N7 O7 S
SMILES:	c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
InChi:	InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
Definition date:	2020-09-29
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5'-O-(L-phenylalanylsulfamoyl)adenosine

XVD

XVD
Name:	6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol
Formula:	C14 H8 Cl F3 N2 O2
SMILES:	n3c2c(cc(c1c(cccc1Cl)OC(F)(F)F)cc2)nc3O
InChi:	InChI=1S/C14H8ClF3N2O2/c15-8-2-1-3-11(22-14(16,17)18)12(8)7-4-5-9-10(6-7)20-13(21)19-9/h1-6H,(H2,19,20,21)
Definition date:	2021-01-15
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol

MW8

MW8
Name:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
Formula:	C27 H25 Br N4 O2
SMILES:	Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
InChi:	InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
Definition date:	2019-10-25
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

U8B

U8B
Name:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C22 H29 N5 O9 S2
SMILES:	N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
Definition date:	2021-01-28
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

<600 601 602 603 604 605 606607608 609 610 611 612 613 614 615 >

244693

PDB entries from 2025-11-12

PDB statistics

PDBj update info

Contact PDBj

numon