Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

9HU

概要
表記:2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate
別名:2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate
組成式:C22 H15 N O8 S
電荷:0
化学式量:453.421 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate
OpenEye OEToolkits2.0.6[2-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfamoyl]phenyl] ethanoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(c4c(cccc4)OC(=O)C)=O)=O
InChIInChI1.03InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3
InChIKeyInChI1.03NEUJCAPQABFKCJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILESCACTVS3.385CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O
SMILESOpenEye OEToolkits2.0.6CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon