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概要配置情報関連するPDBエントリー

6GV

概要
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
組成式:C18 H19 F N4 O5 S
電荷:0
化学式量:422.431 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.015-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits2.0.45-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)-~{N}-propan-2-yl-benzenesulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)C(C)C)O
InChIInChI1.03InChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26)
InChIKeyInChI1.03CTHMRJYHFQZMQB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)N(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILESCACTVS3.385CC(C)N(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES_CANONICALOpenEye OEToolkits2.0.4CC(C)N(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
SMILESOpenEye OEToolkits2.0.4CC(C)N(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

221051

件を2024-06-12に公開中

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