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概要配置情報関連するPDBエントリー

8LY

概要
表記:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
組成式:C23 H22 Cl F N6
電荷:0
化学式量:436.912 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
OpenEye OEToolkits2.0.6~{N}-[2-(5-chloranyl-2-fluoranyl-phenyl)pyridin-4-yl]-2-(piperidin-4-ylmethyl)pyrazolo[4,3-b]pyridin-7-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
InChIInChI1.03InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
InChIKeyInChI1.03QZJHLQYMHQMSIQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
SMILESCACTVS3.385Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F

224931

件を2024-09-11に公開中

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