![VDA VDA](https://data.pdbj.org/pdbjplus/data/cc/svg/VDA.svg) | VDA | 表記: | (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | 組成式: | C28 H46 O5 S | SMILES: | O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O | InChi: | InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23-,24+,25+,26+,27+/m0/s1 | 別名: | (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 | 定義日: | 2008-04-09 | 最終更新日: | 2021-03-13 | 識別子(ID): | (1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol |
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![VDB VDB](https://data.pdbj.org/pdbjplus/data/cc/svg/VDB.svg) | VDB | 表記: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | 組成式: | C28 H46 O5 S | SMILES: | O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O | InChi: | InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26-,27-/m1/s1 | 別名: | (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 | 定義日: | 2008-04-09 | 最終更新日: | 2021-03-13 | 識別子(ID): | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol |
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![XNV XNV](https://data.pdbj.org/pdbjplus/data/cc/svg/XNV.svg) | XNV | 表記: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | 組成式: | C26 H31 N5 O7 | SMILES: | O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C | InChi: | InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1 | 別名: | AG7404, bound form | 定義日: | 2011-01-14 | 最終更新日: | 2021-03-13 | 識別子(ID): | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
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![TC2 TC2](https://data.pdbj.org/pdbjplus/data/cc/svg/TC2.svg) | TC2 | 表記: | N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide | 組成式: | C26 H29 N5 O9 | SMILES: | O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c2cccc(O)c2O)N3O | InChi: | InChI=1S/C26H29N5O9/c32-19-7-1-4-16(22(19)35)24(37)27-10-13-30(14-11-28-25(38)17-5-2-8-20(33)23(17)36)15-12-29-26(39)18-6-3-9-21(34)31(18)40/h1-9,32-33,35-36,40H,10-15H2,(H,27,37)(H,28,38)(H,29,39) | 別名: | Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one-6-amide | 定義日: | 2009-06-19 | 最終更新日: | 2021-03-13 | 識別子(ID): | N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide |
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![U5G U5G](https://data.pdbj.org/pdbjplus/data/cc/svg/U5G.svg) | U5G | 表記: | boceprevir (bound form) | 組成式: | C27 H47 N5 O5 | SMILES: | C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O | InChi: | InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1 | 別名: | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | 定義日: | 2020-04-23 | 最終更新日: | 2021-03-13 | 公開日: | 2020-05-06 | 識別子(ID): | (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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![TC8 TC8](https://data.pdbj.org/pdbjplus/data/cc/svg/TC8.svg) | TC8 | 表記: | 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one | 組成式: | C15 H10 F2 N2 O S | SMILES: | Fc3cccc(F)c3N1C(=O)c2c(N=C1SC)cccc2 | InChi: | InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3 | 別名: | 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one | 定義日: | 2009-02-03 | 最終更新日: | 2021-03-13 | 識別子(ID): | 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one |
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![SXC SXC](https://data.pdbj.org/pdbjplus/data/cc/svg/SXC.svg) | SXC | 表記: | bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+) | 組成式: | C21 H27 Br N O5 P Pd S2 | SMILES: | [O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4 | InChi: | InChI=1S/C21H27NO5PS2.BrH.Pd/c1-4-26-28(25,27-21-9-7-20(8-10-21)22(23)24)11-5-6-17-12-18(15-29-2)14-19(13-17)16-30-3 | 別名: | ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate | 定義日: | 2008-10-08 | 最終更新日: | 2021-03-13 | 識別子(ID): | bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+) |
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![VDX VDX](https://data.pdbj.org/pdbjplus/data/cc/svg/VDX.svg) | VDX | 表記: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL | 組成式: | C27 H44 O3 | SMILES: | OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 | InChi: | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 | 別名: | 1,25 DIHYDROXY VITAMIN D3 | 定義日: | 1999-11-03 | 最終更新日: | 2021-03-13 | 識別子(ID): | (1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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![X8M X8M](https://data.pdbj.org/pdbjplus/data/cc/svg/X8M.svg) | X8M | 表記: | IPRATROPIUM | 組成式: | C20 H30 N O3 | SMILES: | O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO | InChi: | InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1 | 別名: | (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE | 定義日: | 2010-03-10 | 最終更新日: | 2021-03-13 | 識別子(ID): | (3-endo,8-anti)-3-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane |
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![UKP UKP](https://data.pdbj.org/pdbjplus/data/cc/svg/UKP.svg) | UKP | 表記: | [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE | 組成式: | C32 H48 N6 O4 S | SMILES: | O=C(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN | InChi: | InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1 | 別名: | [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE | 定義日: | 2000-08-21 | 最終更新日: | 2021-03-13 | 識別子(ID): | 3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide |
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![TR6 TR6](https://data.pdbj.org/pdbjplus/data/cc/svg/TR6.svg) | TR6 | 表記: | Trovafloxacin | 組成式: | C20 H15 F3 N4 O3 | SMILES: | O=C(O)C=5C(=O)c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc4F)C=5 | InChi: | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ | 別名: | 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid | 定義日: | 2013-06-12 | 最終更新日: | 2021-03-13 | 公開日: | 2014-11-26 | 識別子(ID): | 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid |
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![SXM SXM](https://data.pdbj.org/pdbjplus/data/cc/svg/SXM.svg) | SXM | 表記: | 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid | 組成式: | C14 H25 N2 O10 P S | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O | InChi: | InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1 | 別名: | THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER | 定義日: | 2009-03-30 | 最終更新日: | 2021-03-13 | 識別子(ID): | 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid |
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![SXN SXN](https://data.pdbj.org/pdbjplus/data/cc/svg/SXN.svg) | 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 |
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![RBP RBP](https://data.pdbj.org/pdbjplus/data/cc/svg/RBP.svg) | RBP | 表記: | (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDINE | 組成式: | C22 H22 Br N O | SMILES: | Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3 | InChi: | InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1 | 別名: | TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPERIDINE | 定義日: | 2003-06-25 | 最終更新日: | 2021-03-13 | 識別子(ID): | (3R,4R)-4-(4-bromophenyl)-3-(naphthalen-2-ylmethoxy)piperidine |
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![TCW TCW](https://data.pdbj.org/pdbjplus/data/cc/svg/TCW.svg) | TCW | 表記: | Tolcapone | 組成式: | C14 H11 N O5 | SMILES: | [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O | InChi: | InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 | 別名: | (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone | 定義日: | 2011-06-09 | 最終更新日: | 2021-03-13 | 識別子(ID): | (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone |
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![O1C O1C](https://data.pdbj.org/pdbjplus/data/cc/svg/O1C.svg) | O1C | 表記: | 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 | 組成式: | C30 H50 O4 | SMILES: | OC1CC(C(=C)C(O)C1CCCO)=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 | InChi: | InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 | 別名: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E) | 定義日: | 2006-06-20 | 最終更新日: | 2021-03-13 | 識別子(ID): | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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![S4N S4N](https://data.pdbj.org/pdbjplus/data/cc/svg/S4N.svg) | S4N | 表記: | (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine | 組成式: | C24 H32 F2 N6 O2 | SMILES: | C[CH]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5 | InChi: | InChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1 | 別名: | ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine | 定義日: | 2020-11-06 | 最終更新日: | 2021-03-13 | 公開日: | 2021-03-03 | 識別子(ID): | ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine |
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![RCG RCG](https://data.pdbj.org/pdbjplus/data/cc/svg/RCG.svg) | RCG | 表記: | (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide | 組成式: | C29 H31 N O7 | SMILES: | COc1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[CH](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C | InChi: | InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 | 別名: | Rocaglamide | 定義日: | 2017-08-24 | 最終更新日: | 2021-03-13 | 公開日: | 2019-01-16 | 識別子(ID): | (1~{R},2~{R},3~{S},3~{a}~{R},8~{b}~{S})-6,8-dimethoxy-3~{a}-(4-methoxyphenyl)-~{N},~{N}-dimethyl-1,8~{b}-bis(oxidanyl)-3-phenyl-2,3-dihydro-1~{H}-cyclopenta[b][1]benzofuran-2-carboxamide |
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![S4Q S4Q](https://data.pdbj.org/pdbjplus/data/cc/svg/S4Q.svg) | S4Q | 表記: | 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine | 組成式: | C18 H19 F2 N5 O | SMILES: | CNc1nc(OC2CCCC2)nc3n(Cc4c(F)cccc4F)cnc13 | InChi: | InChI=1S/C18H19F2N5O/c1-21-16-15-17(24-18(23-16)26-11-5-2-3-6-11)25(10-22-15)9-12-13(19)7-4-8-14(12)20/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,21,23,24) | 別名: | 9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine | 定義日: | 2020-11-06 | 最終更新日: | 2021-03-13 | 公開日: | 2021-03-03 | 識別子(ID): | 9-[[2,6-bis(fluoranyl)phenyl]methyl]-2-cyclopentyloxy-~{N}-methyl-purin-6-amine |
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![TDI TDI](https://data.pdbj.org/pdbjplus/data/cc/svg/TDI.svg) | TDI | 表記: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL | 組成式: | C13 H19 N5 O S | SMILES: | S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O | InChi: | InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 | 別名: | (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE | 定義日: | 2004-12-13 | 最終更新日: | 2021-03-13 | 識別子(ID): | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol |
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![S4T S4T](https://data.pdbj.org/pdbjplus/data/cc/svg/S4T.svg) | S4T | 表記: | N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide | 組成式: | C29 H27 F3 N8 O3 | SMILES: | FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN5CCn6ccnc6C5 | InChi: | InChI=1S/C29H27F3N8O3/c30-29(31,32)23-13-21(4-3-19(23)15-39-11-12-40-10-9-33-25(40)16-39)37-28(42)36-20-5-7-22(8-6-20)43-26-14-24(34-17-35-26)38-27(41)18-1-2-18/h3-10,13-14,17-18H,1-2,11-12,15-16H2,(H2,36,37,42)(H,34,35,38,41) | 別名: | ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide | 定義日: | 2020-11-06 | 最終更新日: | 2021-03-13 | 公開日: | 2021-03-03 | 識別子(ID): | ~{N}-[6-[4-[[4-(6,8-dihydro-5~{H}-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide |
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![S4W S4W](https://data.pdbj.org/pdbjplus/data/cc/svg/S4W.svg) | S4W | 表記: | 5-(2'-chloro-[1,1'-biphenyl]-4-yl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine | 組成式: | C23 H18 Cl N5 O | SMILES: | CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4)c5ccccc5Cl | InChi: | InChI=1S/C23H18ClN5O/c1-28(14-16-6-11-21-25-12-13-29(21)15-16)23-27-26-22(30-23)18-9-7-17(8-10-18)19-4-2-3-5-20(19)24/h2-13,15H,14H2,1H3 | 別名: | 5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine | 定義日: | 2020-11-06 | 最終更新日: | 2021-03-13 | 公開日: | 2021-03-03 | 識別子(ID): | 5-[4-(2-chlorophenyl)phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine |
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![S4Z S4Z](https://data.pdbj.org/pdbjplus/data/cc/svg/S4Z.svg) | S4Z | 表記: | 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide | 組成式: | C20 H18 Cl F3 N6 O2 S | SMILES: | CNC(=O)c1sc(nc1C(F)(F)F)N2CC3CC2(CNC(=O)c4c[nH]c5ncc(Cl)cc45)C3 | InChi: | InChI=1S/C20H18ClF3N6O2S/c1-25-17(32)13-14(20(22,23)24)29-18(33-13)30-7-9-3-19(30,4-9)8-28-16(31)12-6-27-15-11(12)2-10(21)5-26-15/h2,5-6,9H,3-4,7-8H2,1H3,(H,25,32)(H,26,27)(H,28,31)/t9-,19+ | 別名: | 2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide | 定義日: | 2020-11-06 | 最終更新日: | 2021-03-13 | 公開日: | 2021-03-03 | 識別子(ID): | 2-[1-[[(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)carbonylamino]methyl]-2-azabicyclo[2.1.1]hexan-2-yl]-~{N}-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide |
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![Z96 Z96](https://data.pdbj.org/pdbjplus/data/cc/svg/Z96.svg) | Z96 | 表記: | tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate | 組成式: | C28 H32 Cl N5 O3 | SMILES: | Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25 | InChi: | InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1 | 別名: | 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE | 定義日: | 2009-12-12 | 最終更新日: | 2021-03-13 |
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![Z99 Z99](https://data.pdbj.org/pdbjplus/data/cc/svg/Z99.svg) | Z99 | 表記: | 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine | 組成式: | C20 H19 N O5 | SMILES: | N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O | InChi: | InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1 | 別名: | (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid | 定義日: | 2009-12-01 | 最終更新日: | 2021-03-13 | 識別子(ID): | (1S,2S)-2-[(2S)-2-azanyl-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
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