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概要配置情報関連するPDBエントリー

IK0

概要
表記:(4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
組成式:C19 H26 N8 O
電荷:0
化学式量:382.463 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)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
OpenEye OEToolkits2.0.7~{N},2,3-trimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-b]pyridazine-8-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
SMILESACDLabs12.01Cn1nc(nc1CCc1cc(C(=O)NC)c2nc(C)c(C)n2n1)N1CCCC1
InChIInChI1.03InChI=1S/C19H26N8O/c1-12-13(2)27-17(21-12)15(18(28)20-3)11-14(23-27)7-8-16-22-19(24-25(16)4)26-9-5-6-10-26/h11H,5-10H2,1-4H3,(H,20,28)
InChIKeyInChI1.03QVYSNYAVPXYRGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
SMILESCACTVS3.385CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)C(=O)NC)C
SMILESOpenEye OEToolkits2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)C(=O)NC)C

224931

件を2024-09-11に公開中

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