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概要配置情報関連するPDBエントリー

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概要
表記:2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
組成式:C23 H23 F3 N2 O5
電荷:0
化学式量:464.434 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic 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
InChIInChI1.06InChI=1S/C23H23F3N2O5/c1-13-9-15(10-14(2)19(13)33-22(3,4)20(30)31)11-28-18(29)12-27(21(28)32)17-7-5-16(6-8-17)23(24,25)26/h5-10H,11-12H2,1-4H3,(H,30,31)
InChIKeyInChI1.06BIIFAYFKMQRXPQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O
SMILESCACTVS3.385Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F

223532

件を2024-08-07に公開中

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