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概要配置情報関連するPDBエントリー

IU1

概要
表記:1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
組成式:C18 H21 F N2 O
電荷:0
化学式量:300.371 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits2.0.61-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
InChIInChI1.03InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyInChI1.03JUWDSDKJBMFLHE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILESCACTVS3.385Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3
SMILESOpenEye OEToolkits2.0.6Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3

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件を2024-07-17に公開中

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