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概要配置情報関連するPDBエントリー

6KV

概要
表記:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
組成式:C17 H24 N6 S
電荷:0
化学式量:344.478 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-(methyl{2-[methyl(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl}amino)propanenitrile
OpenEye OEToolkits1.7.63-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C
InChIInChI1.03InChI=1S/C17H24N6S/c1-21-10-5-13(6-11-21)23(3)17-19-14-7-12-24-15(14)16(20-17)22(2)9-4-8-18/h7,12-13H,4-6,9-11H2,1-3H3
InChIKeyInChI1.03JVWILFYYJUGFPA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
SMILESCACTVS3.385CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
SMILESOpenEye OEToolkits1.7.6CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N

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件を2024-07-24に公開中

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