![7BO 7BO](https://data.pdbj.org/pdbjplus/data/cc/svg/7BO.svg) | 7BO | 表記: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid | 組成式: | C24 H39 N5 O14 | SMILES: | CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)C(O)=O | InChi: | InChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14-,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1 | 定義日: | 2016-09-29 | 最終更新日: | 2018-02-06 | 公開日: | 2017-05-31 | 識別子(ID): | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
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![D0A D0A](https://data.pdbj.org/pdbjplus/data/cc/svg/D0A.svg) | D0A | 表記: | N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | 組成式: | C17 H10 F4 N6 | SMILES: | c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4 | InChi: | InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27) | 定義日: | 2017-10-10 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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![6EL 6EL](https://data.pdbj.org/pdbjplus/data/cc/svg/6EL.svg) | 6EL | 表記: | 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione | 組成式: | C13 H10 N2 O4 | SMILES: | O=C1CC[CH](N2C(=O)c3ccccc3C2=O)C(=O)N1 | InChi: | InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1 | 定義日: | 2016-05-11 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]isoindole-1,3-dione |
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![8BU 8BU](https://data.pdbj.org/pdbjplus/data/cc/svg/8BU.svg) | 8BU | 表記: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | 組成式: | C11 H17 F N5 O12 P3 | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C11H17FN5O12P3/c12-11(31(22,23)29-32(24,25)26)30(20,21)27-1-4-6(18)7(19)10(28-4)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10-11,18-19H,1H2,(H,20,21)(H,22,23)(H2,13,14,15)(H2,24,25,26)/t4-,6-,7-,10-,11+/m1/s1 | 定義日: | 2017-06-06 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(~{S})-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
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![7V9 7V9](https://data.pdbj.org/pdbjplus/data/cc/svg/7V9.svg) | 7V9 | 表記: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate | 組成式: | C17 H26 N3 O8 P S | SMILES: | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1 | InChi: | InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1 | 定義日: | 2017-01-19 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate |
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![7XO 7XO](https://data.pdbj.org/pdbjplus/data/cc/svg/7XO.svg) | 7XO | 表記: | N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine | 組成式: | C25 H30 N8 | SMILES: | CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13 | InChi: | InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30) | 定義日: | 2017-02-06 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | ~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine |
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![7XR 7XR](https://data.pdbj.org/pdbjplus/data/cc/svg/7XR.svg) | 7XR | 表記: | 9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | 組成式: | C27 H32 N8 | SMILES: | CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2 | InChi: | InChI=1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32) | 定義日: | 2017-02-06 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 9-cyclopentyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine |
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![7XU 7XU](https://data.pdbj.org/pdbjplus/data/cc/svg/7XU.svg) | 7XU | 表記: | 9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine | 組成式: | C28 H34 N8 | SMILES: | CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2 | InChi: | InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33) | 定義日: | 2017-02-06 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine |
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![91S 91S](https://data.pdbj.org/pdbjplus/data/cc/svg/91S.svg) | 91S | 表記: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one | 組成式: | C21 H19 Cl F2 N4 O2 | SMILES: | O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC | InChi: | InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3 | 定義日: | 2017-03-27 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
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![9K5 9K5](https://data.pdbj.org/pdbjplus/data/cc/svg/9K5.svg) | 9K5 | 表記: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | 組成式: | C17 H16 F N5 O7 S | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 | 定義日: | 2017-05-28 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate |
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![9K8 9K8](https://data.pdbj.org/pdbjplus/data/cc/svg/9K8.svg) | 9K8 | 表記: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate | 組成式: | C19 H20 F N5 O7 S | SMILES: | CCc1ccc(cc1[S](F)(=O)=O)C(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 | InChi: | InChI=1S/C19H20FN5O7S/c1-2-9-3-4-10(5-12(9)33(20,29)30)19(28)31-6-11-14(26)15(27)18(32-11)25-8-24-13-16(21)22-7-23-17(13)25/h3-5,7-8,11,14-15,18,26-27H,2,6H2,1H3,(H2,21,22,23)/t11-,14-,15-,18-/m1/s1 | 定義日: | 2017-05-28 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate |
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![4CX 4CX](https://data.pdbj.org/pdbjplus/data/cc/svg/4CX.svg) | 4CX | 表記: | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide | 組成式: | C28 H27 F3 N2 O3 S | SMILES: | N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F | InChi: | InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34) | 定義日: | 2015-03-02 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide |
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![9XH 9XH](https://data.pdbj.org/pdbjplus/data/cc/svg/9XH.svg) | 9XH | 表記: | (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione | 組成式: | C29 H30 F2 N4 O2 | SMILES: | N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4 | InChi: | InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1 | 定義日: | 2017-07-26 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione |
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![8FR 8FR](https://data.pdbj.org/pdbjplus/data/cc/svg/8FR.svg) | 8FR | 表記: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine | 組成式: | C17 H20 Cl N7 | SMILES: | Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1 | InChi: | InChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23) | 定義日: | 2017-06-30 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-~{N}-(1-methylimidazol-4-yl)quinazolin-4-amine |
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![8FU 8FU](https://data.pdbj.org/pdbjplus/data/cc/svg/8FU.svg) | 8FU | 表記: | [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | 組成式: | C18 H20 Cl N7 O | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2 | InChi: | InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1 | 定義日: | 2017-06-30 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | [6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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![8FX 8FX](https://data.pdbj.org/pdbjplus/data/cc/svg/8FX.svg) | 8FX | 表記: | [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | 組成式: | C20 H22 Cl N7 O | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2 | InChi: | InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1 | 定義日: | 2017-06-30 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | [6-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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![AYK AYK](https://data.pdbj.org/pdbjplus/data/cc/svg/AYK.svg) | AYK | 表記: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide | 組成式: | C26 H41 N O3 | SMILES: | CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1 | 定義日: | 2017-08-31 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide |
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![AYT AYT](https://data.pdbj.org/pdbjplus/data/cc/svg/AYT.svg) | AYT | 表記: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | 組成式: | C27 H44 O2 | SMILES: | CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | 定義日: | 2017-08-31 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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![B0B B0B](https://data.pdbj.org/pdbjplus/data/cc/svg/B0B.svg) | B0B | 表記: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | 組成式: | C27 H42 O2 | SMILES: | CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | InChi: | InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | 定義日: | 2017-08-31 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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![BTV BTV](https://data.pdbj.org/pdbjplus/data/cc/svg/BTV.svg) | BTV | 表記: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid | 組成式: | C20 H25 N5 O3 S | SMILES: | c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4 | InChi: | InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1 | 定義日: | 2017-08-24 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid |
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![BUE BUE](https://data.pdbj.org/pdbjplus/data/cc/svg/BUE.svg) | BUE | 表記: | NerylNeryl pyrophosphate | 組成式: | C20 H36 O7 P2 | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O | InChi: | InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23) | 定義日: | 2017-10-13 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate |
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![BVY BVY](https://data.pdbj.org/pdbjplus/data/cc/svg/BVY.svg) | BVY | 表記: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | 組成式: | C19 H24 F N5 O S | SMILES: | C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O | InChi: | InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1 | 定義日: | 2017-08-28 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
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![BW4 BW4](https://data.pdbj.org/pdbjplus/data/cc/svg/BW4.svg) | BW4 | 表記: | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate | 組成式: | C29 H37 Cl N6 O5 | SMILES: | c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl | InChi: | InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1 | 定義日: | 2017-08-28 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
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![BW7 BW7](https://data.pdbj.org/pdbjplus/data/cc/svg/BW7.svg) | BW7 | 表記: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol | 組成式: | C22 H29 N5 O3 | SMILES: | C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN | InChi: | InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1 | 定義日: | 2017-08-28 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol |
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![BXV BXV](https://data.pdbj.org/pdbjplus/data/cc/svg/BXV.svg) | BXV | 表記: | 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid | 組成式: | C21 H21 F3 N2 O5 | SMILES: | FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O | InChi: | InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17- | 定義日: | 2017-09-04 | 最終更新日: | 2018-02-02 | 公開日: | 2018-02-07 | 識別子(ID): | 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid |
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