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概要配置情報関連するPDBエントリー

OQS

概要
表記:N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
組成式:C21 H15 Cl F3 N5 O3
電荷:0
化学式量:477.824 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide
OpenEye OEToolkits2.0.7~{N}-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4c(n3ncc2C(N(CC(Nc1c(ccc(C(F)(F)F)c1)Cl)=O)C=Nc23)=O)ccc(c4)OC
InChIInChI1.03InChI=1S/C21H15ClF3N5O3/c1-33-14-5-3-13(4-6-14)30-19-15(9-27-30)20(32)29(11-26-19)10-18(31)28-17-8-12(21(23,24)25)2-7-16(17)22/h2-9,11H,10H2,1H3,(H,28,31)
InChIKeyInChI1.03VVMPLFOVCSRJQQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)n2ncc3C(=O)N(CC(=O)Nc4cc(ccc4Cl)C(F)(F)F)C=Nc23
SMILESCACTVS3.385COc1ccc(cc1)n2ncc3C(=O)N(CC(=O)Nc4cc(ccc4Cl)C(F)(F)F)C=Nc23
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(cc1)n2c3c(cn2)C(=O)N(C=N3)CC(=O)Nc4cc(ccc4Cl)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)n2c3c(cn2)C(=O)N(C=N3)CC(=O)Nc4cc(ccc4Cl)C(F)(F)F

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件を2024-07-17に公開中

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