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概要配置情報関連するPDBエントリー

V7I

概要
表記:1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
組成式:C20 H24 N6 O2
電荷:0
化学式量:380.444 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.011-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one
OpenEye OEToolkits2.0.71-[(1~{R},5~{R},6~{S})-6-methyl-6-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CCC(=O)N1CCC2C1CC2(C)Oc1nc(cn2nccc12)c1cn(C)nc1
InChIInChI1.06InChI=1S/C20H24N6O2/c1-4-18(27)25-8-6-14-17(25)9-20(14,2)28-19-16-5-7-21-26(16)12-15(23-19)13-10-22-24(3)11-13/h5,7,10-12,14,17H,4,6,8-9H2,1-3H3/t14?,17-,20-/m0/s1
InChIKeyInChI1.06AJJZIJYLCBVMRU-DRWNPLCXSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5
SMILESCACTVS3.385CCC(=O)N1CC[CH]2[CH]1C[C]2(C)Oc3nc(cn4nccc34)c5cnn(C)c5
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCC2C1CC2(C)Oc3c4ccnn4cc(n3)c5cnn(c5)C

223790

件を2024-08-14に公開中

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