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概要配置情報関連するPDBエントリー

LSV

概要
表記:N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C21 H23 N5 O4
電荷:0
化学式量:409.438 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-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[(2~{R})-2-(hydroxymethyl)-2-methyl-6-morpholin-4-yl-3~{H}-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c45cc(NC(c1c2n(nc1)cccn2)=O)c(N3CCOCC3)cc4OC(C5)(C)CO
InChIInChI1.03InChI=1S/C21H23N5O4/c1-21(13-27)11-14-9-16(17(10-18(14)30-21)25-5-7-29-8-6-25)24-20(28)15-12-23-26-4-2-3-22-19(15)26/h2-4,9-10,12,27H,5-8,11,13H2,1H3,(H,24,28)/t21-/m1/s1
InChIKeyInChI1.03JLKSBHRAVFWETB-OAQYLSRUSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
SMILESCACTVS3.385C[C]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@]1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO
SMILESOpenEye OEToolkits2.0.7CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)CO

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件を2024-07-17に公開中

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