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概要配置情報関連するPDBエントリー

TU2

概要
表記:[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C22 H20 F N O5
電荷:0
化学式量:397.396 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits2.0.7[3-fluoranyl-6-(4-methyl-3-oxidanyl-phenyl)pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F
InChIInChI1.03InChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3
InChIKeyInChI1.03JZHPUOFRNWNYQR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F

222415

件を2024-07-10に公開中

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