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概要配置情報関連するPDBエントリー

I2N

概要
表記:N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
組成式:C27 H20 Cl F N4 O
電荷:0
化学式量:470.925 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-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.7~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-2-isoquinolin-4-yl-ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChIInChI1.03InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
InChIKeyInChI1.03HMZYKUVJCFLOFI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1
SMILESCACTVS3.385Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5

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件を2024-07-24に公開中

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