![R2K R2K](https://data.pdbj.org/pdbjplus/data/cc/svg/R2K.svg) | R2K | 表記: | (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium | 組成式: | C3 H2 Na2 O4 | SMILES: | [Na]OC(=O)CC(=O)O[Na] | InChi: | InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7 | 定義日: | 2020-08-26 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium |
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![RG4 RG4](https://data.pdbj.org/pdbjplus/data/cc/svg/RG4.svg) | RG4 | 表記: | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | 組成式: | C17 H18 N6 | SMILES: | c4(c1ncnc2nccc12)cnn(C(CC#N)C3CCCC3)c4 | InChi: | InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 | 定義日: | 2020-02-12 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
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![O5Z O5Z](https://data.pdbj.org/pdbjplus/data/cc/svg/O5Z.svg) | O5Z | 表記: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide | 組成式: | C19 H22 Br N3 O3 | SMILES: | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Br)cc3 | InChi: | InChI=1S/C19H22BrN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1 | 定義日: | 2020-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide |
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![R2Q R2Q](https://data.pdbj.org/pdbjplus/data/cc/svg/R2Q.svg) | R2Q | 表記: | 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile | 組成式: | C20 H13 N3 | SMILES: | N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4 | InChi: | InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H | 定義日: | 2020-08-26 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile |
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![V5S V5S](https://data.pdbj.org/pdbjplus/data/cc/svg/V5S.svg) | V5S | 表記: | 2-[(4-bromophenyl)amino]ethan-1-ol | 組成式: | C8 H10 Br N O | SMILES: | N(CCO)c1ccc(Br)cc1 | InChi: | InChI=1S/C8H10BrNO/c9-7-1-3-8(4-2-7)10-5-6-11/h1-4,10-11H,5-6H2 | 定義日: | 2020-06-30 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 2-[(4-bromophenyl)amino]ethan-1-ol |
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![V5V V5V](https://data.pdbj.org/pdbjplus/data/cc/svg/V5V.svg) | V5V | 表記: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name) | 組成式: | C24 H26 F2 N10 O8 P2 S2 | SMILES: | n1cn5c2ncnc(c12)NCC=CCNc8c3c(n(cn3)C7C(C6OP(S)(OCC4C(C(F)C5O4)OP(S)(=O)OCC6O7)=O)F)ncn8 | InChi: | InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1+/t11-,12-,13-,14-,17-,18-,23-,24-,45-,46+/m1/s1 | 定義日: | 2020-07-01 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name) |
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![R5S R5S](https://data.pdbj.org/pdbjplus/data/cc/svg/R5S.svg) | R5S | 表記: | 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | 組成式: | C23 H26 N8 | SMILES: | N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5 | InChi: | InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30) | 定義日: | 2020-01-30 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
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![R5Y R5Y](https://data.pdbj.org/pdbjplus/data/cc/svg/R5Y.svg) | R5Y | 表記: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine | 組成式: | C24 H27 N7 | SMILES: | c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CCC=C)nc3)c4ccnc4n5 | InChi: | InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30) | 定義日: | 2020-01-30 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
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![R61 R61](https://data.pdbj.org/pdbjplus/data/cc/svg/R61.svg) | R61 | 表記: | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione | 組成式: | C26 H29 F3 N6 O2 S | SMILES: | c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F | InChi: | InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33) | 定義日: | 2020-01-30 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione |
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![R62 R62](https://data.pdbj.org/pdbjplus/data/cc/svg/R62.svg) | R62 | 表記: | 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid | 組成式: | C21 H22 N2 O2 | SMILES: | CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O | InChi: | InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25) | 定義日: | 2020-09-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]benzoic acid |
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![R6B R6B](https://data.pdbj.org/pdbjplus/data/cc/svg/R6B.svg) | R6B | 表記: | (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid | 組成式: | C23 H27 N O2 | SMILES: | CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3 | InChi: | InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+ | 定義日: | 2020-09-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid |
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![R6M R6M](https://data.pdbj.org/pdbjplus/data/cc/svg/R6M.svg) | R6M | 表記: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide | 組成式: | C27 H34 F2 N6 O2 S | SMILES: | c1(c(ccc(c1)Nc4c(C)cnc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)F)NS(C(C)(C)C)(=O)=O | InChi: | InChI=1S/C27H34F2N6O2S/c1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4/h6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33) | 定義日: | 2020-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide |
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![R6P R6P](https://data.pdbj.org/pdbjplus/data/cc/svg/R6P.svg) | R6P | 表記: | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | 組成式: | C28 H32 N8 | SMILES: | c5c(c2c1c(ncc1)nc(n2)Nc4ccc(C3CCNCC3)cc4)cnn5C(CC#N)C6CCCC6 | InChi: | InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m0/s1 | 定義日: | 2020-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
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![R6S R6S](https://data.pdbj.org/pdbjplus/data/cc/svg/R6S.svg) | R6S | 表記: | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine | 組成式: | C29 H37 F N6 O2 S | SMILES: | c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5 | InChi: | InChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34) | 定義日: | 2020-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine |
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![R6V R6V](https://data.pdbj.org/pdbjplus/data/cc/svg/R6V.svg) | R6V | 表記: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | 組成式: | C28 H32 N8 | SMILES: | c5c(c3nc(Nc2ccc(C1CCNCC1)cc2)nc4nccc34)cnn5C(CC#N)C6CCCC6 | InChi: | InChI=1S/C28H32N8/c29-13-9-25(21-3-1-2-4-21)36-18-22(17-32-36)26-24-12-16-31-27(24)35-28(34-26)33-23-7-5-19(6-8-23)20-10-14-30-15-11-20/h5-8,12,16-18,20-21,25,30H,1-4,9-11,14-15H2,(H2,31,33,34,35)/t25-/m1/s1 | 定義日: | 2020-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
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![LXY LXY](https://data.pdbj.org/pdbjplus/data/cc/svg/LXY.svg) | LXY | 表記: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide | 組成式: | C24 H19 F8 N5 O3 S | SMILES: | CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(=O)=O | InChi: | InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1 | 定義日: | 2020-04-13 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide |
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![RCN RCN](https://data.pdbj.org/pdbjplus/data/cc/svg/RCN.svg) | RCN | 表記: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline | 組成式: | C8 H7 Cl N4 | SMILES: | Nc1ccc(Cl)cc1c2cn[nH]n2 | InChi: | InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-4-11-13-12-8/h1-4H,10H2,(H,11,12,13) | 別名: | MMG-0363 | 定義日: | 2020-09-24 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline |
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![RCQ RCQ](https://data.pdbj.org/pdbjplus/data/cc/svg/RCQ.svg) | RCQ | 表記: | 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline | 組成式: | C8 H7 Cl N4 | SMILES: | Nc1ccc(Cl)cc1c2[nH]ncn2 | InChi: | InChI=1S/C8H7ClN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13) | 別名: | MMG-0706 | 定義日: | 2020-09-24 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline |
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![RCW RCW](https://data.pdbj.org/pdbjplus/data/cc/svg/RCW.svg) | RCW | 表記: | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline | 組成式: | C8 H7 Br N4 | SMILES: | Nc1ccc(Br)cc1c2[nH]cnn2 | InChi: | InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13) | 別名: | MMG-0752 | 定義日: | 2020-09-24 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline |
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![OKE OKE](https://data.pdbj.org/pdbjplus/data/cc/svg/OKE.svg) | OKE | 表記: | 2-(hydroxymethyl)-6-methoxy-phenol | 組成式: | C8 H10 O3 | SMILES: | COc1cccc(CO)c1O | InChi: | InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3 | 別名: | o-vanillin | 定義日: | 2020-03-18 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 2-(hydroxymethyl)-6-methoxy-phenol |
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![MXB MXB](https://data.pdbj.org/pdbjplus/data/cc/svg/MXB.svg) | MXB | 表記: | (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide | 組成式: | C18 H21 N7 O2 | SMILES: | Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2 | InChi: | InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m1/s1 | 別名: | (2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide | 定義日: | 2019-10-28 | 最終更新日: | 2021-02-12 | 公開日: | 2020-07-15 | 識別子(ID): | (2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide |
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![F0F F0F](https://data.pdbj.org/pdbjplus/data/cc/svg/F0F.svg) | F0F | 表記: | (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide | 組成式: | C15 H22 N2 O | SMILES: | CCN(CC)C(=O)[C]1(C[CH]1CN)c2ccccc2 | InChi: | InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1 | 定義日: | 2020-03-05 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1~{R},2~{S})-2-(aminomethyl)-~{N},~{N}-diethyl-1-phenyl-cyclopropane-1-carboxamide |
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![F1U F1U](https://data.pdbj.org/pdbjplus/data/cc/svg/F1U.svg) | F1U | 表記: | (1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol | 組成式: | C16 H25 N O2 | SMILES: | COc1cccc(c1)[C]2(O)CCCC[CH]2CN(C)C | InChi: | InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1 | 別名: | (s,s)-tramadol | 定義日: | 2020-03-13 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1~{S},2~{S})-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol |
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![GKC GKC](https://data.pdbj.org/pdbjplus/data/cc/svg/GKC.svg) | GKC | 表記: | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | 組成式: | C19 H34 O11 | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C19H34O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h9-26H,1-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1 | 定義日: | 2020-09-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-(cyclohexylmethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
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![Q9E Q9E](https://data.pdbj.org/pdbjplus/data/cc/svg/Q9E.svg) | Q9E | 表記: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | 組成式: | C23 H30 N4 O6 S | SMILES: | CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1 | InChi: | InChI=1S/C23H30N4O6S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-33-23(32)16-8-5-4-7-15(16)12-34-13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+/m1/s1 | 別名: | (5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | 定義日: | 2020-05-28 | 最終更新日: | 2021-02-07 | 公開日: | 2020-12-30 | 識別子(ID): | (5~{S},8~{R})-8-[[(2~{S})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide |
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