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概要配置情報関連するPDBエントリー

U2I

概要
表記:(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
組成式:C20 H19 N3 O2
電荷:0
化学式量:333.384 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(2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
OpenEye OEToolkits2.0.7(2~{S})-~{N}-isoquinolin-4-yl-2-methyl-3,5-dihydro-2~{H}-1,4-benzoxazepine-4-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
SMILESACDLabs12.01O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC(C)C1
InChIInChI1.06InChI=1S/C20H19N3O2/c1-14-12-23(13-16-7-3-5-9-19(16)25-14)20(24)22-18-11-21-10-15-6-2-4-8-17(15)18/h2-11,14H,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyInChI1.06GDUZGWMNCDBRFJ-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3cccc4
SMILESOpenEye OEToolkits2.0.7CC1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3cccc4

227111

件を2024-11-06に公開中

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