Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

Y0P

概要
表記:8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
組成式:C15 H13 F2 N O7 S2
電荷:0
化学式量:421.393 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.018-[(3-fluoro-5-methoxyphenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
OpenEye OEToolkits2.0.78-[(3-fluoranyl-5-methoxy-phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChIInChI1.06InChI=1S/C15H13F2NO7S2/c1-23-11-7-9(16)6-10(8-11)18-27(21,22)13-3-2-12(26(17,19)20)14-15(13)25-5-4-24-14/h2-3,6-8,18H,4-5H2,1H3
InChIKeyInChI1.06MREMOMGGDIQWNC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1
SMILESCACTVS3.385COc1cc(F)cc(N[S](=O)(=O)c2ccc(c3OCCOc23)[S](F)(=O)=O)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc(c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1)F)NS(=O)(=O)c2ccc(c3c2OCCO3)S(=O)(=O)F

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon