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概要配置情報関連するPDBエントリー

PB4

概要
表記:N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
別名:PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
組成式:C22 H20 F2 N4 O2
電荷:0
化学式量:410.417 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
OpenEye OEToolkits1.5.0N,N'-bis[(4-fluoro-3-methyl-phenyl)methyl]pyrimidine-4,6-dicarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(c2ncnc(C(=O)NCc1ccc(F)c(c1)C)c2)NCc3ccc(F)c(c3)C
SMILES_CANONICALCACTVS3.341Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
SMILESCACTVS3.341Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(F)c(C)c3)ccc1F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
SMILESOpenEye OEToolkits1.5.0Cc1cc(ccc1F)CNC(=O)c2cc(ncn2)C(=O)NCc3ccc(c(c3)C)F
InChIInChI1.03InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyInChI1.03PYFRREJCFXFNRR-UHFFFAOYSA-N

222624

件を2024-07-17に公開中

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