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

QSA

概要
表記:~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
組成式:C21 H20 N3 O S
電荷:1
化学式量:362.468 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-[2-(methylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
OpenEye OEToolkits2.0.7~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

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\1=CN(C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)cccc3
InChIInChI1.03InChI=1S/C21H19N3OS/c1-22-20(25)14-24-18-9-5-6-10-19(18)26-21(24)13-15-11-12-23(2)17-8-4-3-7-16(15)17/h3-13H,14H2,1-2H3/p+1
InChIKeyInChI1.03TZTFXKRTFIOKBN-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CNC(=O)C[n+]1c(sc2ccccc12)\C=C3/C=CN(C)c4ccccc34
SMILESCACTVS3.385CNC(=O)C[n+]1c(sc2ccccc12)C=C3C=CN(C)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C
SMILESOpenEye OEToolkits2.0.7CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C

218853

件を2024-04-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon