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概要配置情報関連するPDBエントリー

C19

概要
表記:3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
組成式:C24 H23 N5 O
電荷:0
化学式量:397.472 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)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methylpyridin-2(1H)-one
OpenEye OEToolkits1.5.03-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methyl-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
SMILESACDLabs10.04O=C5C(c2cc1cnc(nc1cc2)N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C
SMILES_CANONICALCACTVS3.341CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4
SMILESCACTVS3.341CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4
SMILES_CANONICALOpenEye OEToolkits1.5.0CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c4)cnc(n5)N
SMILESOpenEye OEToolkits1.5.0CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4ccc5c(c4)cnc(n5)N
InChIInChI1.03InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
InChIKeyInChI1.03LHLGUOHREUTYTO-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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