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概要配置情報関連するPDBエントリー

I9Z

概要
表記:5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
組成式:C22 H21 N3 O
電荷:0
化学式量:343.422 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
OpenEye OEToolkits2.0.75-methyl-4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1cc(nc1CCc1nc(oc1C)c1ccccc1)c1ccccc1
InChIInChI1.03InChI=1S/C22H21N3O/c1-16-19(24-22(26-16)18-11-7-4-8-12-18)13-14-21-23-20(15-25(21)2)17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3
InChIKeyInChI1.03BWZAPJVTJXZJHR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(nc1CCc2nc(oc2C)c3ccccc3)c4ccccc4
SMILESCACTVS3.385Cn1cc(nc1CCc2nc(oc2C)c3ccccc3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc(o1)c2ccccc2)CCc3nc(cn3C)c4ccccc4
SMILESOpenEye OEToolkits2.0.7Cc1c(nc(o1)c2ccccc2)CCc3nc(cn3C)c4ccccc4

226262

件を2024-10-16に公開中

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