Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
LQ4
LQ4
表記:piperlongumine
組成式:C17 H19 N O5
SMILES:C2C=CC(N(C([C@H]=[C@H]c1cc(OC)c(c(c1)OC)OC)=O)C2)=O
InChi:InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
別名:1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
定義日:2019-03-08
最終更新日:2021-04-16
公開日:2021-04-21
識別子（ID）:1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
U8Z
U8Z
表記:[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
組成式:C3 H7 O6 P
SMILES:OCC(O)=CO[P](O)(O)=O
InChi:InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h2,4-5H,1H2,(H2,6,7,8)/b3-2+
定義日:2021-02-03
最終更新日:2021-04-09
公開日:2021-04-14
識別子（ID）:[(~{E})-2,3-bis(oxidanyl)prop-1-enyl] dihydrogen phosphate
J40
J40
表記:[(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate
組成式:C39 H68 O16 P2
SMILES:CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CC
InChi:InChI=1S/C39H68O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h3,5,9,11,15-16,20,22,31,34-39,42-45H,4,6-8,10,12-14,17-19,21,23-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b5-3?,11-9?,16-15+,22-20+/t31-,34-,35+,36-,37-,38+,39+/m1/s1
定義日:2021-04-02
最終更新日:2021-04-09
公開日:2021-04-14
識別子（ID）:[(2~{R})-1-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5~{E},8~{E})-hexadeca-5,8,11,14-tetraenoate
TX5
TX5
表記:(1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
組成式:C26 H40 O3
SMILES:C[CH](CC#CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
InChi:InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24?,26-/m1/s1
別名:19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3
定義日:2004-07-12
最終更新日:2021-03-13
識別子（ID）:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-hept-4-yn-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
ZZ4
ZZ4
表記:4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
組成式:C16 H11 Cl2 N5
SMILES:Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
InChi:InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
別名:4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
定義日:2009-05-08
最終更新日:2021-03-13
識別子（ID）:4-(2,4-dichlorophenyl)-5-[(E)-phenyldiazenyl]pyrimidin-2-amine
SPX
SPX
表記:SPHINXOLIDE B
組成式:C53 H85 N O14
SMILES:O=CN(C=CCC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O)CC(OC)C=CC1C)C)C2O)C)C
InChi:InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15-,23-20+,24-21+,26-16+,33-17+/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
別名:N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE
定義日:2005-08-30
最終更新日:2021-03-13
識別子（ID）:N-{(1E,4R,5R,9S,10S,11S)-11-[(3R,5E,7Z,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl}-N-methylformamide
PIT
PIT
表記:PICEATANNOL
組成式:C14 H12 O4
SMILES:Oc2ccc(C=Cc1cc(O)cc(O)c1)cc2O
InChi:InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
別名:4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL
定義日:2007-07-05
最終更新日:2021-03-13
識別子（ID）:4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
VRP
VRP
表記:Myriocin
組成式:C21 H39 N O6
SMILES:C(CCCCC=CCC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O
InChi:InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
別名:(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
定義日:2020-09-11
最終更新日:2021-03-13
公開日:2021-02-24
識別子（ID）:(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
NKP
NKP
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate
組成式:C21 H41 O7 P
SMILES:O=P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)O
InChi:InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+/t20-/m1/s1
別名:18:1 LPA
定義日:2010-11-05
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate
OFF
OFF
表記:2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID
組成式:C23 H20 O10
SMILES:O=C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O
InChi:InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
別名:2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID
定義日:2007-01-26
最終更新日:2021-03-13
識別子（ID）:2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid
SXN
SXN
表記:Salinixanthin
組成式:C61 H92 O9
SMILES:O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CC(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C
InChi:InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1
別名:(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
定義日:2008-09-22
最終更新日:2021-03-13
識別子（ID）:(3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
OKA
OKA
表記:OKADAIC ACID
組成式:C44 H68 O13
SMILES:O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7
InChi:InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
別名:9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
定義日:2001-07-24
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
SBC
SBC
表記:1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE
組成式:C15 H12 N6 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N
InChi:InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
別名:1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE
定義日:2005-02-23
最終更新日:2021-03-13
識別子（ID）:1-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide
0JG
0JG
表記:methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
組成式:C21 H21 N5 O3
SMILES:O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C
InChi:InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1
別名:(E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
定義日:2012-01-23
最終更新日:2021-03-13
識別子（ID）:methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
N35
N35
表記:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
組成式:C21 H28 N6 O6 S2
SMILES:O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)N4CCCC4)C
InChi:InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25)
別名:N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
定義日:2008-08-15
最終更新日:2021-03-13
識別子（ID）:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
N3H
N3H
表記:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
組成式:C21 H23 N5 O6 S3
SMILES:O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C
InChi:InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)
別名:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
定義日:2008-02-28
最終更新日:2021-03-13
識別子（ID）:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
KNG
KNG
表記:Kanglemycin A
組成式:C50 H67 N O19
SMILES:c1(c3c(c(c6c2C(C(C)(OC=CC(C(C(C(C(C(C(C(CCC=C(C(=O)Nc1cc(c23)O)C)C(OC(C(C)(C)CC(=O)O)=O)C)O)C)O)C)OC(C)=O)C)OC5CC4C(OCO4)C(C)O5)O6)=O)C)O)O
InChi:InChI=1S/C50H67NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h13,15-17,22-24,26-27,29,32-33,35,39-40,43,45,53,56-59H,12,14,18-20H2,1-11H3,(H,51,61)(H,54,55)/b16-15+,21-13-/t22-,23+,24-,26+,27-,29-,32+,33+,35+,39-,40-,43-,45-,50+/m1/s1
別名:4-{(1S)-1-[(1S,2S,12S,16S,17R,18S,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-23-[(2,6-dideoxy-3,4-O-methylidene-beta-D-ribo-hexopyranosyl)oxy]-1,5,6,9,17,19-hexahydroxy-2,4,12,18,20,22-hexamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadec[1]enoimino)naphtho[2,1-b]furan-16-yl]ethoxy}-3,3-dimethyl-4-oxobutanoic acid
定義日:2018-03-16
最終更新日:2021-03-13
公開日:2018-07-25
識別子（ID）:4-[(1~{S})-1-[(4~{Z},8~{S},9~{R},10~{S},11~{R},12~{R},13~{S},14~{R},15~{S},16~{E},19~{S})-15-[[(3~{a}~{R},4~{R},6~{R},7~{a}~{S})-4-methyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-4,10,12,14,19,28-hexamethyl-9,11,23,25,27-pentakis(oxidanyl)-3,20-bis(oxidanylidene)-18,30-dioxa-2-azatetracyclo[17.6.5.0^{21,29}.0^{22,26}]triaconta-1(25),4,16,21,23,26,28-heptaen-8-yl]ethoxy]-3,3-dimethyl-4-oxidanylidene-butanoic acid
858
858
表記:C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
組成式:C53 H78 N2 O12
SMILES:O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3cc2ccn(c2cc3)CC)C(OC)C4)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC
InChi:InChI=1S/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1
別名:L-709,858
定義日:1999-07-08
最終更新日:2021-03-13
識別子（ID）:(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-3-[(E)-2-{(1R,3R,4R)-4-[(1-ethyl-1H-indol-5-yl)oxy]-3-methoxycyclohexyl}-1-methylethenyl]-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
8BO
8BO
表記:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
組成式:C32 H46 O4
SMILES:CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4
InChi:InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31+,32-/m1/s1
別名:25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3
定義日:2017-06-07
最終更新日:2021-03-13
公開日:2018-07-11
識別子（ID）:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
8C0
8C0
表記:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
組成式:C36 H54 O4
SMILES:CCCC[CH](CC[CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
InChi:InChI=1S/C36H54O4/c1-6-7-9-27(15-20-35(40-5)29-13-16-30(37)17-14-29)24(2)31-18-19-32-28(10-8-21-36(31,32)4)12-11-26-22-33(38)25(3)34(39)23-26/h11-14,16-17,24,27,31-35,37-39H,3,6-10,15,18-23H2,1-2,4-5H3/b28-12+/t24-,27+,31-,32+,33-,34-,35+,36-/m1/s1
別名:22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3
定義日:2017-06-07
最終更新日:2021-03-13
公開日:2018-06-06
識別子（ID）:(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
12F
12F
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
組成式:C43 H48 F N9 O17 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(F)c8OCc9ccccc9
InChi:InChI=1S/C43H48FN9O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)13-24(23-9-6-10-25(44)36(23)66-15-22-7-4-3-5-8-22)43(53)40(49-42(61)50-41(43)60)51(26)14-28(54)33(57)29(55)16-67-71(62,63)70-72(64,65)68-17-30-34(58)35(59)39(69-30)52-19-48-32-37(45)46-18-47-38(32)52/h3-12,18-19,24,28-31,33-35,39,54-59H,13-17H2,1-2H3,(H,62,63)(H,64,65)(H2,45,46,47)(H,50,60,61)/t24-,28+,29-,30-,31-,33+,34-,35-,39-,43+/m1/s1
別名:[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
定義日:2010-01-06
最終更新日:2021-03-13
34R
34R
表記:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
組成式:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1
別名:(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
定義日:2012-04-17
最終更新日:2021-03-13
公開日:2013-02-08
識別子（ID）:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
34S
34S
表記:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
組成式:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
別名:(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
定義日:2012-04-17
最終更新日:2021-03-13
公開日:2013-02-08
識別子（ID）:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
18A
18A
表記:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
組成式:C19 H21 N O2
SMILES:O=C(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+
別名:(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
定義日:2012-11-01
最終更新日:2021-03-13
公開日:2013-12-04
識別子（ID）:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide
LD2
LD2
表記:6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one
組成式:C18 H15 N5 O2 S
SMILES:O=C1Nc4c(OC1)ccc(C(=Nn2cnnc2S)Cc3ccccc3)c4
InChi:InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+
別名:6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one
定義日:2011-09-27
最終更新日:2021-03-13
識別子（ID）:6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon