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 FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
4XG
4XG
表記:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C14 H23 N3
SMILES:C1N(Cc2c(C1)cccc2N)CCCN(C)C
InChi:InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XJ
4XJ
表記:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C14 H22 N2 O2
SMILES:COCC(N2CCc1cccc(c1C2)N)COC
InChi:InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
4XK
4XK
表記:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
組成式:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
4XL
4XL
表記:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C16 H25 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3
InChi:InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XM
4XM
表記:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4Z2
4Z2
表記:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
組成式:C22 H28 N4 O2
SMILES:C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O
InChi:InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
定義日:2015-06-29
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
5LC
5LC
表記:N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
組成式:C19 H22 N2 O6
SMILES:O=C(c1cccc(O)c1O)NCCCCCNC(=O)c2cccc(O)c2O
InChi:InChI=1S/C19H22N2O6/c22-14-8-4-6-12(16(14)24)18(26)20-10-2-1-3-11-21-19(27)13-7-5-9-15(23)17(13)25/h4-9,22-25H,1-3,10-11H2,(H,20,26)(H,21,27)
定義日:2014-05-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
65V
65V
表記:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
組成式:C24 H15 F N4 O4
SMILES:c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChi:InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
定義日:2016-02-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
67S
67S
表記:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
組成式:C21 H27 F3 N4 O4 S
SMILES:O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
InChi:InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
定義日:2016-02-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
68N
68N
表記:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
組成式:C10 H13 N O
SMILES:c1c2c(ccc1)C(NCC2)CO
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1
定義日:2016-02-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BK
6BK
表記:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
組成式:C15 H10 O5
SMILES:Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O
InChi:InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
定義日:2016-03-02
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
6BL
6BL
表記:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
組成式:C11 H8 N2 O2
SMILES:Cc3c2c1c(cccc1)C(=O)Oc2nn3
InChi:InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
定義日:2016-03-02
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
6BT
6BT
表記:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
組成式:C10 H13 N O
SMILES:C1CNC(CO)c2c1cccc2
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
定義日:2016-03-03
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BU
6BU
表記:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
組成式:C20 H20 N4 O3 S
SMILES:c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
定義日:2016-03-04
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
6DT
6DT
表記:N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
組成式:C20 H16 N6 O
SMILES:Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
InChi:InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-benzimidazol-2-amine
6DV
6DV
表記:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C20 H21 F2 N9 O
SMILES:C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
InChi:InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DW
6DW
表記:1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
組成式:C28 H27 N7 O2
SMILES:O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
InChi:InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
6DX
6DX
表記:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C21 H25 N9 O
SMILES:C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DY
6DY
表記:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C21 H24 N8 O
SMILES:C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DZ
6DZ
表記:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C15 H21 N9 O
SMILES:n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
InChi:InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6K9
6K9
表記:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
組成式:C40 H59 N O11
SMILES:C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O
InChi:InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
定義日:2016-04-21
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
6KE
6KE
表記:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
組成式:C20 H16 Cl N5 O4 S2
SMILES:c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C
InChi:InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1
定義日:2016-04-22
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
6S1
6S1
表記:3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
組成式:C27 H24 N6
SMILES:Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6
InChi:InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
定義日:2016-06-09
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
5VN
5VN
表記:Caulophyllogenin
組成式:C30 H48 O5
SMILES:CC1(C)CC[C]2([CH](O)C[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2C1)C(O)=O
InChi:InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
定義日:2015-12-09
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
85C
85C
表記:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
組成式:C22 H21 Cl N4 O4
SMILES:c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
InChi:InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1
定義日:2016-02-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea

227344

件を2024-11-13に公開中

PDB statisticsPDBj update infoContact PDBjnumon