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概要配置情報関連するPDBエントリー

IIR

概要
表記:{(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
組成式:C22 H19 N5 O
電荷:0
化学式量:369.419 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{(4S)-2-cyclopropyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
OpenEye OEToolkits2.0.7[2-cyclopropyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cn1cc(nc1C#Cc1ccc2nc(c(CO)n2n1)C1CC1)c1ccccc1
InChIInChI1.03InChI=1S/C22H19N5O/c1-26-13-18(15-5-3-2-4-6-15)23-20(26)11-9-17-10-12-21-24-22(16-7-8-16)19(14-28)27(21)25-17/h2-6,10,12-13,16,28H,7-8,14H2,1H3
InChIKeyInChI1.03NRZGQNLAJIVVOU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5
SMILESCACTVS3.385Cn1cc(nc1C#Cc2ccc3nc(C4CC4)c(CO)n3n2)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5ccccc5
SMILESOpenEye OEToolkits2.0.7Cn1cc(nc1C#Cc2ccc3nc(c(n3n2)CO)C4CC4)c5ccccc5

226262

件を2024-10-16に公開中

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