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概要配置情報関連するPDBエントリー

8XJ

概要
表記:4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
組成式:C31 H24 F2 N4 O3
電荷:0
化学式量:538.544 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
OpenEye OEToolkits2.0.64-fluoranyl-2-(4-fluorophenyl)-~{N}-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6
InChIInChI1.03InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyInChI1.03LZAUGCMVNLZVJV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6
SMILESCACTVS3.385CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6

224931

件を2024-09-11に公開中

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