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概要配置情報関連するPDBエントリー

ZHS

概要
表記:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
組成式:C25 H34 N6 O
電荷:0
化学式量:434.577 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
OpenEye OEToolkits2.0.72-[4-[5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1,2,3-triazol-1-yl]piperidin-1-yl]-~{N},~{N}-dimethyl-ethanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1cc(cc(C)c1)Oc1cccc(n1)c1c(C)nnn1C1CCN(CCN(C)C)CC1
InChIInChI1.03InChI=1S/C25H34N6O/c1-18-15-19(2)17-22(16-18)32-24-8-6-7-23(26-24)25-20(3)27-28-31(25)21-9-11-30(12-10-21)14-13-29(4)5/h6-8,15-17,21H,9-14H2,1-5H3
InChIKeyInChI1.03PIKWYDHWUKSWAQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(C)cc(C)c4)n3
SMILESCACTVS3.385CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(C)cc(C)c4)n3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2cccc(n2)c3c(nnn3C4CCN(CC4)CCN(C)C)C)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2cccc(n2)c3c(nnn3C4CCN(CC4)CCN(C)C)C)C

222415

件を2024-07-10に公開中

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