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概要配置情報関連するPDBエントリー

7XB

概要
表記:2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide
組成式:C21 H18 F5 N5 O4
電荷:0
化学式量:499.391 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-~{N}-methyl-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
InChIInChI1.03InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyInChI1.03JHDIUUFGPILEJO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
SMILESCACTVS3.385CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1NC2=NC(=O)N(C(=O)N2Cc3cc(c(c(c3)F)F)F)CC(=O)NC)OC(F)F

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件を2024-07-24に公開中

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