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概要配置情報関連するPDBエントリー

IGI

概要
表記:(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
組成式:C18 H24 N6
電荷:0
化学式量:324.423 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(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits2.0.72-[2-(4-cyclopentyl-1-methyl-imidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

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(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1
InChIInChI1.03InChI=1S/C18H24N6/c1-12-10-19-13(2)18-21-16(22-24(12)18)8-9-17-20-15(11-23(17)3)14-6-4-5-7-14/h10-11,14H,4-9H2,1-3H3
InChIKeyInChI1.03IHMORQYQBFBCKC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
SMILESCACTVS3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C

222415

件を2024-07-10に公開中

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