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概要配置情報関連するPDBエントリー

O91

概要
表記:[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C20 H20 N2 O4
電荷:0
化学式量:352.384 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits2.0.7[2-(4-methylphenyl)-1~{H}-imidazol-4-yl]-(3,4,5-trimethoxyphenyl)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
SMILESACDLabs12.01c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
InChIInChI1.03InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
InChIKeyInChI1.03NQHVDNDKHQBFKP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc(C)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

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件を2024-07-17に公開中

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