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

521

概要
表記:5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
組成式:C12 H9 Cl N2 O3 S2
電荷:0
化学式量:328.794 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
OpenEye OEToolkits1.5.05-(4-chloro-5-phenyl-thiophen-3-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=C3NS(=O)(=O)N(c1c(Cl)c(sc1)c2ccccc2)C3
SMILES_CANONICALCACTVS3.341Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
SMILESCACTVS3.341Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl
InChIInChI1.03InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
InChIKeyInChI1.03LCPRWBWCEGWNKF-UHFFFAOYSA-N

223166

件を2024-07-31に公開中

PDB statisticsPDBj update infoContact PDBjnumon