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概要配置情報関連するPDBエントリー

YR6

概要
表記:(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
組成式:C19 H14 F N5 O5 S
電荷:0
化学式量:443.408 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(2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
OpenEye OEToolkits2.0.7(~{Z})-2-cyano-~{N}-[4-(3-fluorophenyl)-5-methylsulfonyl-pyrimidin-2-yl]-3-(5-methyl-1,2-oxazol-4-yl)-3-oxidanyl-prop-2-enamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F)c2)c(cn1)S(C)(=O)=O
InChIInChI1.06InChI=1S/C19H14FN5O5S/c1-10-14(8-23-30-10)17(26)13(7-21)18(27)25-19-22-9-15(31(2,28)29)16(24-19)11-4-3-5-12(20)6-11/h3-6,8-9,26H,1-2H3,(H,22,24,25,27)/b17-13-
InChIKeyInChI1.06KHDIFRJVCJOWNQ-LGMDPLHJSA-N
SMILES_CANONICALCACTVS3.385Cc1oncc1\C(O)=C(/C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
SMILESCACTVS3.385Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)/O
SMILESOpenEye OEToolkits2.0.7Cc1c(cno1)C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)O

221051

件を2024-06-12に公開中

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