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概要配置情報関連するPDBエントリー

P29

概要
表記:4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
組成式:C17 H15 N9
電荷:0
化学式量:345.361 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.044-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits1.5.04-[2-(3H-imidazol-4-yl)ethylamino]-2-phenylazanyl-pyrazolo[5,1-f][1,3,5]triazine-8-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3
SMILES_CANONICALCACTVS3.341N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
SMILESCACTVS3.341N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
InChIInChI1.03InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKeyInChI1.03IWUUKHQIKFHWIW-UHFFFAOYSA-N

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件を2024-07-17に公開中

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