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概要配置情報関連するPDBエントリー

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概要
表記:[2-(4-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C22 H21 N3 O4
電荷:0
化学式量:391.42 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-methyl-1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits2.0.6[2-(4-methyl-1~{H}-indol-3-yl)-1~{H}-imidazol-5-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
SMILESACDLabs12.01c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3c(cccc3nc4)C)OC)OC
InChIInChI1.03InChI=1S/C22H21N3O4/c1-12-6-5-7-15-19(12)14(10-23-15)22-24-11-16(25-22)20(26)13-8-17(27-2)21(29-4)18(9-13)28-3/h5-11,23H,1-4H3,(H,24,25)
InChIKeyInChI1.03PDOCIQUPMPPJRM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2[nH]c(nc2)c3c[nH]c4cccc(C)c34
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC
SMILESOpenEye OEToolkits2.0.6Cc1cccc2c1c(c[nH]2)c3[nH]c(cn3)C(=O)c4cc(c(c(c4)OC)OC)OC

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件を2024-07-17に公開中

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