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概要配置情報関連するPDBエントリー

6ZQ

概要
表記:3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
組成式:C26 H26 Cl F N4 O
電荷:0
化学式量:464.962 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one
OpenEye OEToolkits2.0.53-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)pyridin-2-yl]ethyl]-6-fluoranyl-quinazolin-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
SMILESACDLabs12.01Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
InChIInChI1.03InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3
InChIKeyInChI1.03GGOPIKDXRWZLMT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
SMILESCACTVS3.385CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
SMILES_CANONICALOpenEye OEToolkits2.0.5CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F
SMILESOpenEye OEToolkits2.0.5CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F

223532

件を2024-08-07に公開中

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