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概要配置情報関連するPDBエントリー

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概要
表記:2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide
組成式:C18 H11 Br Cl2 F N5 O2
電荷:0
化学式量:499.121 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-amino-N-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-4-chloro-1H-imidazole-5-carboxamide
OpenEye OEToolkits1.9.22-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-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(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#N)cc(Cl)c2)c3F
InChIInChI1.03InChI=1S/C18H11BrCl2FN5O2/c19-12-2-1-9(7-25-17(28)14-16(21)27-18(24)26-14)13(22)15(12)29-11-4-8(6-23)3-10(20)5-11/h1-5H,7H2,(H,25,28)(H3,24,26,27)
InChIKeyInChI1.03IZRLYEGHBQTAFO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F
SMILESCACTVS3.385Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br

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件を2024-07-24に公開中

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