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概要配置情報関連するPDBエントリー

BKJ

概要
表記:1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
組成式:C26 H28 N6 O2
電荷:0
化学式量:456.54 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
OpenEye OEToolkits2.0.61-[3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6
InChIInChI1.03InChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3
InChIKeyInChI1.03RPDQYBNAJDAGIK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
SMILESCACTVS3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1
SMILESOpenEye OEToolkits2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1

219515

件を2024-05-08に公開中

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