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概要配置情報関連するPDBエントリー

I19

概要
表記:N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
組成式:C24 H30 F N7 O
電荷:0
化学式量:451.54 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.04N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits1.5.0[(3S)-3-dimethylaminopyrrolidin-1-yl]-[4-[[5-fluoro-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(N1CCC(N(C)C)C1)c2ccc(cc2)Nc3ncc(F)c(n3)c4cnc(n4C(C)C)C
SMILES_CANONICALCACTVS3.341CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F
SMILESCACTVS3.341CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[CH](C4)N(C)C)ncc2F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)F
SMILESOpenEye OEToolkits1.5.0Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(C4)N(C)C)F
InChIInChI1.03InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
InChIKeyInChI1.03BACSZMCLZIDTIO-IBGZPJMESA-N

222415

件を2024-07-10に公開中

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