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概要配置情報関連するPDBエントリー

MEK

概要
表記:3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
組成式:C18 H18 F3 I N2 O5
電荷:0
化学式量:526.246 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
OpenEye OEToolkits1.5.03,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxymethyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NOCCO)c1c(c(F)c(F)c(c1)COCCO)Nc2ccc(I)cc2F
SMILES_CANONICALCACTVS3.341OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
SMILESCACTVS3.341OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
InChIInChI1.03InChI=1S/C18H18F3IN2O5/c19-13-8-11(22)1-2-14(13)23-17-12(18(27)24-29-6-4-26)7-10(9-28-5-3-25)15(20)16(17)21/h1-2,7-8,23,25-26H,3-6,9H2,(H,24,27)
InChIKeyInChI1.03PVBOBALIHWFPSS-UHFFFAOYSA-N

224931

件を2024-09-11に公開中

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