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概要配置情報関連するPDBエントリー

FLY

概要
表記:6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C17 H16 F2 N4 O2
電荷:0
化学式量:346.331 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-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits1.5.06-(2,4-difluorophenoxy)-8-methyl-2-(propan-2-ylamino)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
SMILESACDLabs10.04Fc3ccc(OC2=Cc1c(nc(nc1)NC(C)C)N(C2=O)C)c(F)c3
SMILES_CANONICALCACTVS3.341CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILESCACTVS3.341CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
SMILESOpenEye OEToolkits1.5.0CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
InChIInChI1.03InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)
InChIKeyInChI1.03HAVJVJFXQRMACG-UHFFFAOYSA-N

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件を2024-07-10に公開中

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