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概要配置情報関連するPDBエントリー

UWP

概要
表記:[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
組成式:C20 H18 F3 N9
電荷:0
化学式量:441.412 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
OpenEye OEToolkits2.0.72-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-[2,2,2-tris(fluoranyl)ethyl]azetidin-3-yl]ethanenitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
InChIInChI1.03InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
InChIKeyInChI1.03CVWIGSVNTPFWIS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5
SMILESCACTVS3.385Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N
SMILESOpenEye OEToolkits2.0.7Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N

223790

件を2024-08-14に公開中

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