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概要配置情報関連するPDBエントリー

ICW

概要
表記:(8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
組成式:C21 H22 N6
電荷:0
化学式量:358.44 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(8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
OpenEye OEToolkits2.0.75-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine

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(nc1CCc1nc2nc(cc(C)n2n1)C1CC1)c1ccccc1
InChIInChI1.03InChI=1S/C21H22N6/c1-14-12-17(16-8-9-16)23-21-24-19(25-27(14)21)10-11-20-22-18(13-26(20)2)15-6-4-3-5-7-15/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyInChI1.03RFRONYIRVUVCOB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C4CC4)c5ccccc5
SMILESCACTVS3.385Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C4CC4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(nc2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C5CC5
SMILESOpenEye OEToolkits2.0.7Cc1cc(nc2n1nc(n2)CCc3nc(cn3C)c4ccccc4)C5CC5

222415

件を2024-07-10に公開中

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