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概要配置情報関連するPDBエントリー

ILZ

概要
表記:4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
組成式:C21 H28 N6 O2
電荷:0
化学式量:396.486 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.014-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
OpenEye OEToolkits2.0.74-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)ethyl]-1,5-dihydropyrazole-3-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(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1
InChIInChI1.03InChI=1S/C21H28N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,17,23H,6,9-14H2,1-2H3,(H,22,28)/t17-/m1/s1
InChIKeyInChI1.03OXTMXHOZNMDBIP-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
SMILESCACTVS3.385CN1C[CH](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
SMILESOpenEye OEToolkits2.0.7CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4

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件を2024-07-17に公開中

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