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概要配置情報関連するPDBエントリー

9J0

概要
表記:3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
組成式:C24 H24 N8 O
電荷:0
化学式量:440.5 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-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
OpenEye OEToolkits2.0.63-methyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-yl-pyrazolo[3,4-b]pyridin-1-yl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N)c1cc(C)c(cc1)n2nc(C(C)C)c3c2nccc3n4cnc(c4)c5cnn(c5)C
InChIInChI1.03InChI=1S/C24H24N8O/c1-14(2)22-21-20(31-12-18(27-13-31)17-10-28-30(4)11-17)7-8-26-24(21)32(29-22)19-6-5-16(23(25)33)9-15(19)3/h5-14H,1-4H3,(H2,25,33)
InChIKeyInChI1.03JZYLVXOKNXFKFF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1nn(c2ccc(cc2C)C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13
SMILESCACTVS3.385CC(C)c1nn(c2ccc(cc2C)C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N

218196

件を2024-04-10に公開中

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