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概要配置情報関連するPDBエントリー

HQS

概要
表記:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
組成式:C11 H12 Br F N6 O4 S2
電荷:0
化学式量:455.283 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
OpenEye OEToolkits2.0.6~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O
InChIInChI1.03InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
InChIKeyInChI1.03WSIGGURFGMNQNZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O
SMILESCACTVS3.385N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)F

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件を2024-07-17に公開中

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