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概要配置情報関連するPDBエントリー

P02

概要
表記:N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
組成式:C20 H25 F N6 O2 S2
電荷:0
化学式量:464.58 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-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
OpenEye OEToolkits1.7.65-(2-azanylpyrimidin-4-yl)-2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluoranyl-phenyl]-1,3-thiazole

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=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
InChIInChI1.03InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)
InChIKeyInChI1.03YBUJMZKTOUBMGW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
SMILESCACTVS3.370CCN(C)[S](=O)(=O)Nc1cccc(c1F)c2nc(sc2c3ccnc(N)n3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N
SMILESOpenEye OEToolkits1.7.6CCN(C)S(=O)(=O)Nc1cccc(c1F)c2c(sc(n2)C(C)(C)C)c3ccnc(n3)N

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件を2024-06-26に公開中

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