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概要配置情報関連するPDBエントリー

WC3

概要
表記:2-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-N-methyl-N-[(2-methylpyridin-3-yl)methyl]ethanamide
組成式:C26 H28 N6 O3
電荷:0
化学式量:472.539 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-~{N}-methyl-~{N}-[(2-methylpyridin-3-yl)methyl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C26H28N6O3/c1-17-13-18(2)32(30-17)26-28-23(20-8-10-22(34-5)11-9-20)14-24(29-26)35-16-25(33)31(4)15-21-7-6-12-27-19(21)3/h6-14H,15-16H2,1-5H3
InChIKeyInChI1.06VJEOBRGFUNEYOH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
SMILESCACTVS3.385COc1ccc(cc1)c2cc(OCC(=O)N(C)Cc3cccnc3C)nc(n2)n4nc(C)cc4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(n(n1)c2nc(cc(n2)OCC(=O)N(C)Cc3cccnc3C)c4ccc(cc4)OC)C

227344

件を2024-11-13に公開中

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