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概要配置情報関連するPDBエントリー

JNU

概要
表記:(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
組成式:C17 H20 F3 N7
電荷:0
化学式量:379.383 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(4R)-3-methyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
OpenEye OEToolkits2.0.73-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1nc(nc1CCc1ccc2nc(c(C)n2n1)C(F)(F)F)N1CCCC1
InChIInChI1.03InChI=1S/C17H20F3N7/c1-11-15(17(18,19)20)21-14-8-6-12(23-27(11)14)5-7-13-22-16(24-25(13)2)26-9-3-4-10-26/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyInChI1.03KVWITRNYMQYSIA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
SMILESCACTVS3.385Cn1nc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)N4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1c(nc2n1nc(cc2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F

224931

件を2024-09-11に公開中

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