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概要配置情報関連するPDBエントリー

6QE

概要
表記:~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
組成式:C22 H22 F2 N2 O4 S
電荷:0
化学式量:448.483 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.5~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide

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/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3
InChIKeyInChI1.03NZZCTDUINJLZLM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
SMILESCACTVS3.385Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.5Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C
SMILESOpenEye OEToolkits2.0.5Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C

222415

件を2024-07-10に公開中

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