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概要配置情報関連するPDBエントリー

LRS

概要
表記:N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C25 H30 N8 O3
電荷:0
化学式量:490.558 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-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits2.0.7~{N}-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-yl-benzimidazol-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
SMILESACDLabs12.01c3(cc2nc(N1CCOCC1)n(c2cc3NC(=O)c5c4ncccn4nc5)C)N6CCC(CC6)CO
InChIInChI1.03InChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
InChIKeyInChI1.03LVDMRCKBQDTUEU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1c2cc(NC(=O)c3cnn4cccnc34)c(cc2nc1N5CCOCC5)N6CCC(CO)CC6
SMILESCACTVS3.385Cn1c2cc(NC(=O)c3cnn4cccnc34)c(cc2nc1N5CCOCC5)N6CCC(CO)CC6
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c2cc(c(cc2nc1N3CCOCC3)N4CCC(CC4)CO)NC(=O)c5cnn6c5nccc6
SMILESOpenEye OEToolkits2.0.7Cn1c2cc(c(cc2nc1N3CCOCC3)N4CCC(CC4)CO)NC(=O)c5cnn6c5nccc6

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件を2024-07-10に公開中

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