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概要配置情報関連するPDBエントリー

C52

概要
表記:3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
組成式:C21 H15 F3 N4 O
電荷:0
化学式量:396.365 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
OpenEye OEToolkits1.5.03-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-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
SMILESACDLabs10.04FC(F)(F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3cc4)N)C
SMILES_CANONICALCACTVS3.341CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3
SMILESCACTVS3.341CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N
SMILESOpenEye OEToolkits1.5.0CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N
InChIInChI1.03InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
InChIKeyInChI1.03HXUZQEYFKAZBPX-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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