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概要配置情報関連するPDBエントリー

IKB

概要
表記:(4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
組成式:C17 H24 N8
電荷:0
化学式量:340.426 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)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits2.0.75,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[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
SMILESACDLabs12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCCC1
InChIInChI1.03InChI=1S/C17H24N8/c1-12-11-18-13(2)16-19-14(21-25(12)16)7-8-15-20-17(22-23(15)3)24-9-5-4-6-10-24/h11H,4-10H2,1-3H3
InChIKeyInChI1.03BBNSWWZHFDVDKN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
SMILESCACTVS3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCCC4)C

222624

件を2024-07-17に公開中

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