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概要配置情報関連するPDBエントリー

8RR

概要
表記:2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
組成式:C21 H18 F3 N O3 S Se
電荷:0
化学式量:500.393 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.62-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
InChIKeyInChI1.03FLCJPWUNOIWRCO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILESCACTVS3.385Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C

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件を2024-07-17に公開中

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