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概要配置情報関連するPDBエントリー

RFN

概要
表記:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide
組成式:C17 H20 N2 O5 S
電荷:0
化学式量:364.416 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(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide
OpenEye OEToolkits1.7.2(2R)-2-methyl-2-methylsulfonyl-N-oxidanyl-4-(2-oxidanylidene-4-phenyl-pyridin-1-yl)butanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=S(=O)(C(C(=O)NO)(CCN1C=CC(=CC1=O)c2ccccc2)C)C
InChIInChI1.03InChI=1S/C17H20N2O5S/c1-17(16(21)18-22,25(2,23)24)9-11-19-10-8-14(12-15(19)20)13-6-4-3-5-7-13/h3-8,10,12,22H,9,11H2,1-2H3,(H,18,21)/t17-/m1/s1
InChIKeyInChI1.03NFQOWMXNJNMRTA-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.370C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O
SMILESCACTVS3.370C[C](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.2C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C
SMILESOpenEye OEToolkits1.7.2CC(CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C

225946

件を2024-10-09に公開中

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