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概要配置情報関連するPDBエントリー

622

概要
表記:6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
組成式:C21 H19 F2 N5 O
電荷:0
化学式量:395.405 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
OpenEye OEToolkits2.0.66-fluoranyl-~{N}-[(5-fluoranyl-2-methoxy-pyridin-3-yl)methyl]-5-[(5-methyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-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
SMILESACDLabs12.01c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
InChIInChI1.03InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyInChI1.03NSMOZFXKTHCPTQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
SMILESCACTVS3.385COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F
SMILESOpenEye OEToolkits2.0.6Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F

225946

件を2024-10-09に公開中

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