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概要配置情報関連するPDBエントリー

ZS4

概要
表記:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
組成式:C19 H21 F2 N7 O2
電荷:0
化学式量:417.413 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.042-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
OpenEye OEToolkits1.6.12-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES_CANONICALCACTVS3.352FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILESCACTVS3.352FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits1.6.1c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
SMILESOpenEye OEToolkits1.6.1c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
InChIInChI1.03InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChIKeyInChI1.03HGVNLRPZOWWDKD-UHFFFAOYSA-N

227344

件を2024-11-13に公開中

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