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概要配置情報関連するPDBエントリー

07F

概要
表記:5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
組成式:C26 H23 F N2 O2
電荷:0
化学式量:414.471 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
OpenEye OEToolkits2.0.72-(3-fluoranyl-2-oxidanyl-phenyl)-6-methyl-3-(2-phenylethyl)-5-(phenylmethyl)pyrimidin-4-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cccc(C2=NC(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O
InChIInChI1.03InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3
InChIKeyInChI1.03BFDADFMMNADXMI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O
SMILESCACTVS3.385CC1=C(Cc2ccccc2)C(=O)N(CCc3ccccc3)C(=N1)c4cccc(F)c4O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=C(C(=O)N(C(=N1)c2cccc(c2O)F)CCc3ccccc3)Cc4ccccc4
SMILESOpenEye OEToolkits2.0.7CC1=C(C(=O)N(C(=N1)c2cccc(c2O)F)CCc3ccccc3)Cc4ccccc4

222415

件を2024-07-10に公開中

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