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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:N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
組成式:C23 H27 N3 O5 Si
電荷:0
化学式量:453.563 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
OpenEye OEToolkits2.0.6~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-trimethylsilylphenyl)amino]ethyl]-~{N}-methyl-3-oxidanylidene-1,2-oxazole-5-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
SMILESACDLabs12.01c3cc(C(C(=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=O)NO2)=O)ccc3OC
InChIInChI1.03InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1
InChIKeyInChI1.03RQLIWGALGGOPGM-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
SMILESCACTVS3.385COc1ccc(cc1)[CH](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CN([C@H](c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3
SMILESOpenEye OEToolkits2.0.6CN(C(c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3

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件を2024-07-17に公開中

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