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概要配置情報関連するPDBエントリー

2W6

概要
表記:N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
組成式:C24 H32 N6 O
電荷:0
化学式量:420.55 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
OpenEye OEToolkits1.7.6N-[1-[(1S)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-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(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4ccccc4)CCN(C)C
InChIInChI1.03InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1
InChIKeyInChI1.03XFYUTGIEFKGWND-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CN(C)CC[C@H](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
SMILESCACTVS3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)[C@@H](CCN(C)C)c4ccccc4)C1)C
SMILESOpenEye OEToolkits1.7.6CC1(CCc2c([nH]nc2C(=O)Nc3cnn(c3)C(CCN(C)C)c4ccccc4)C1)C

223532

件を2024-08-07に公開中

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