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概要配置情報関連するPDBエントリー

LUE

概要
表記:~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine
組成式:C22 H24 N10 O
電荷:0
化学式量:444.492 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C22H24N10O/c1-13-24-20(21-28-27-14(2)33-21)19-10-15(7-9-32(13)19)25-22-23-8-6-17(26-22)18-11-16(12-30(3)4)31(5)29-18/h6-11H,12H2,1-5H3,(H,23,25,26)
InChIKeyInChI1.03PAZNLQHSWVMGIW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)Cc1cc(nn1C)c2ccnc(Nc3ccn4c(C)nc(c5oc(C)nn5)c4c3)n2
SMILESCACTVS3.385CN(C)Cc1cc(nn1C)c2ccnc(Nc3ccn4c(C)nc(c5oc(C)nn5)c4c3)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)c4cc(n(n4)C)CN(C)C)c5nnc(o5)C
SMILESOpenEye OEToolkits2.0.7Cc1nc(c2n1ccc(c2)Nc3nccc(n3)c4cc(n(n4)C)CN(C)C)c5nnc(o5)C

226262

件を2024-10-16に公開中

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