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概要配置情報関連するPDBエントリー

891

概要
表記:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C18 H18 F2 N4 O4 S
電荷:0
化学式量:424.422 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits1.5.06-(2,4-difluorophenoxy)-8-methyl-2-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pyrido[6,5-d]pyrimidin-7-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(C)CC(Nc1ncc3c(n1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C
SMILES_CANONICALCACTVS3.341C[C@@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILESCACTVS3.341C[CH](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
SMILESOpenEye OEToolkits1.5.0CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
InChIInChI1.03InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m0/s1
InChIKeyInChI1.03DVEYHFXOGUYFBU-JTQLQIEISA-N

222415

件を2024-07-10に公開中

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