Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
FG0
FG0
表記:1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
組成式:C20 H23 N O3 S
SMILES:C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1
InChi:InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
定義日:2020-05-11
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
FXX
FXX
表記:(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
組成式:C11 H11 F3 N2 O4
SMILES:N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(3~{R})-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
FY6
FY6
表記:(1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
組成式:C14 H17 Cl N2 O
SMILES:C[CH](O)c1nccn1CCCc2ccc(Cl)cc2
InChi:InChI=1S/C14H17ClN2O/c1-11(18)14-16-8-10-17(14)9-2-3-12-4-6-13(15)7-5-12/h4-8,10-11,18H,2-3,9H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
FY9
FY9
表記:(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
組成式:C26 H32 N2 O5 S
SMILES:C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
InChi:InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
FYF
FYF
表記:(1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
組成式:C15 H15 N3 O2
SMILES:C[CH](O)c1nccn1Cc2cc(on2)c3ccccc3
InChi:InChI=1S/C15H15N3O2/c1-11(19)15-16-7-8-18(15)10-13-9-14(20-17-13)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
FYL
FYL
表記:2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
組成式:C21 H24 N4 O5
SMILES:C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
InChi:InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-2-[[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
FYR
FYR
表記:2-oxidanyl-4-phenyl-benzoic acid
組成式:C13 H10 O3
SMILES:OC(=O)c1ccc(cc1O)c2ccccc2
InChi:InChI=1S/C13H10O3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-oxidanyl-4-phenyl-benzoic acid
FZ0
FZ0
表記:2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
組成式:C9 H9 F3 N2 O2
SMILES:NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide
FZ3
FZ3
表記:1-[3-(4-chlorophenyl)propyl]imidazole
組成式:C12 H13 Cl N2
SMILES:Clc1ccc(CCCn2ccnc2)cc1
InChi:InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1-[3-(4-chlorophenyl)propyl]imidazole
FZ6
FZ6
表記:(2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide
組成式:C10 H11 F3 N2 O3
SMILES:N[CH](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-2-6(4-7)15-9(17)8(14)5-16/h1-4,8,16H,5,14H2,(H,15,17)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R})-2-azanyl-3-oxidanyl-~{N}-[3-(trifluoromethyloxy)phenyl]propanamide
QTW
QTW
表記:[(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[(~{E})-phenylcarbonyliminomethyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
組成式:C25 H38 N6 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CNC(=O)c3ccccc3)nn2)[CH](O)[CH]1O
InChi:InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1
定義日:2020-08-10
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:[(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(benzamidomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
QY1
QY1
表記:(2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid
組成式:C23 H23 N O3
SMILES:c1cccc2ccc(nc12)COc3ccc(cc3)C(C(=O)O)C4CCCC4
InChi:InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
定義日:2020-01-14
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid
QY7
QY7
表記:3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
組成式:C27 H34 Cl N O2 S
SMILES:c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
InChi:InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
定義日:2020-01-14
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
QYQ
QYQ
表記:~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
組成式:C24 H27 Cl F3 N5 O4 S
SMILES:CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
InChi:InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1
定義日:2020-08-21
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
GWF
GWF
表記:Tropifexor
組成式:C29 H25 F4 N3 O5 S
SMILES:OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
InChi:InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
定義日:2020-09-29
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-[(1~{R},5~{S})-3-[[5-cyclopropyl-3-[2-(trifluoromethyloxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoranyl-1,3-benzothiazole-6-carboxylic acid
R6Q
R6Q
表記:1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one
組成式:C21 H21 F3 N2 O2
SMILES:FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc4ccccc34)cc1
InChi:InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)
定義日:2020-09-10
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one
H73
H73
表記:5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
組成式:C27 H36 N12 O7 S
SMILES:C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N5)N)N=6)=O
InChi:InChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
定義日:2020-10-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
QQD
QQD
表記:4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide
組成式:C23 H23 N3 O2
SMILES:c1ncccc1C4C(C)(c2ccccc2N4Cc3ccc(cc3)C(NO)=O)C
InChi:InChI=1S/C23H23N3O2/c1-23(2)19-7-3-4-8-20(19)26(21(23)18-6-5-13-24-14-18)15-16-9-11-17(12-10-16)22(27)25-28/h3-14,21,28H,15H2,1-2H3,(H,25,27)/t21-/m1/s1
定義日:2019-12-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide
QQG
QQG
表記:N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
組成式:C21 H25 N3 O2
SMILES:C4C1(c2c(N(C1)C)cccc2)CCN(Cc3ccc(cc3)C(NO)=O)C4
InChi:InChI=1S/C21H25N3O2/c1-23-15-21(18-4-2-3-5-19(18)23)10-12-24(13-11-21)14-16-6-8-17(9-7-16)20(25)22-26/h2-9,26H,10-15H2,1H3,(H,22,25)
定義日:2019-12-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
S1W
S1W
表記:3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
組成式:C18 H18 N4 O2
SMILES:CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1
InChi:InChI=1S/C18H18N4O2/c1-22(2)14-6-4-8-16(10-14)24-17-11-19-18(20-12-17)21-13-5-3-7-15(23)9-13/h3-12,23H,1-2H3,(H,19,20,21)
定義日:2020-11-06
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
S7W
S7W
表記:TEGAFUR
組成式:C8 H9 F N2 O3
SMILES:FC1=CN([CH]2CCCO2)C(=O)NC1=O
InChi:InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m1/s1
定義日:2020-11-11
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:5-fluoranyl-1-[(2~{R})-oxolan-2-yl]pyrimidine-2,4-dione
S8B
S8B
表記:~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
組成式:C16 H15 N3 O
SMILES:CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
InChi:InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
定義日:2020-11-11
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
RMZ
RMZ
表記:(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
組成式:C22 H27 N3 O
SMILES:Cc1ccc(cc1C)N2CCN(CC[CH]3NC(=O)c4ccccc34)CC2
InChi:InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
別名:3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one
定義日:2020-10-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
RNW
RNW
表記:2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide
組成式:C15 H15 N O3 S
SMILES:ONC(=O)C[S](=O)C(c1ccccc1)c2ccccc2
InChi:InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)/t20-/m1/s1
定義日:2020-10-13
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-(diphenylmethyl)sulfinyl-~{N}-oxidanyl-ethanamide
RQH
RQH
表記:(1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one
組成式:C15 H17 Cl N2 O2
SMILES:CC(C)(C)C(=O)[CH](Oc1ccc(Cl)cc1)n2ccnc2
InChi:InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m0/s1
別名:Climbazole
定義日:2020-10-20
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one

238582

件を2025-07-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon