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概要配置情報関連するPDBエントリー

9WP

概要
表記:4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
組成式:C24 H25 F3 N2 O3
電荷:0
化学式量:446.462 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-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits2.0.64-(azepan-1-ylmethyl)-2-methyl-5-oxidanyl-~{N}-[4-(trifluoromethyl)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(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
InChIInChI1.03InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)
InChIKeyInChI1.03CCAKHVBCBLIIEV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
SMILESCACTVS3.385Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc(cc4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1c(c2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4)C(F)(F)F

222415

件を2024-07-10に公開中

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