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

E49

概要
表記:2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
組成式:C14 H14 Cl N3 O3 S2
電荷:0
化学式量:371.862 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-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits1.7.22-chloranyl-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]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
SMILESACDLabs12.01O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1nc(cc(n1)C)C)c2
InChIInChI1.03InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKeyInChI1.03GMUOUKSISIODEJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
SMILESCACTVS3.370Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
SMILESOpenEye OEToolkits1.7.2Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon