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概要配置情報関連するPDBエントリー

TOV

概要
表記:N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
組成式:C24 H20 F N5 O3 S
電荷:0
化学式量:477.511 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-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
OpenEye OEToolkits2.0.7~{N}-[3-[5-(2-acetamidopyridin-4-yl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-2-fluoranyl-5-oxidanyl-benzamide

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(c1cc(ccc1F)O)Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c4
InChIInChI1.03InChI=1S/C24H20FN5O3S/c1-13(31)27-20-11-15(8-9-26-20)22-21(29-24(30-22)34-2)14-4-3-5-16(10-14)28-23(33)18-12-17(32)6-7-19(18)25/h3-12,32H,1-2H3,(H,28,33)(H,29,30)(H,26,27,31)
InChIKeyInChI1.03UEOPDLSNUIJOSR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3
SMILESCACTVS3.385CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4cc(O)ccc4F)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4cc(ccc4F)O
SMILESOpenEye OEToolkits2.0.7CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4cc(ccc4F)O

223790

件を2024-08-14に公開中

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