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概要配置情報関連するPDBエントリー

A8L

概要
表記:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
組成式:C19 H23 Cl N2 O2
電荷:0
化学式量:346.851 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-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
OpenEye OEToolkits2.0.61-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-oxidanylpiperidin-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
SMILESACDLabs12.01c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
InChIInChI1.03InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
InChIKeyInChI1.03ORYIJHQLVLSPRM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILESCACTVS3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCC(O)CC3
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O
SMILESOpenEye OEToolkits2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCC(CC3)O

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件を2024-07-17に公開中

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