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概要配置情報関連するPDBエントリー

A5Y

概要
表記:6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C21 H17 F N4 O2 S
電荷:0
化学式量:408.449 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits2.0.66-[(3-fluorophenyl)methylsulfanyl]-2-(oxetan-3-yl)-5-phenyl-pyrazolo[3,4-d]pyrimidin-4-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
SMILESACDLabs12.01N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5
InChIInChI1.03InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
InChIKeyInChI1.03IBYYWHNJSYBLSJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1
SMILESCACTVS3.385Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5

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件を2024-07-17に公開中

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