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

92R

概要
表記:3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
組成式:C19 H20 N2 O2
電荷:0
化学式量:308.374 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-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one
OpenEye OEToolkits1.7.63-[4-[(dimethylamino)methyl]phenyl]-5-methoxy-2H-isoquinolin-1-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
SMILESACDLabs12.01O=C2c3cccc(OC)c3C=C(c1ccc(cc1)CN(C)C)N2
InChIInChI1.03InChI=1S/C19H20N2O2/c1-21(2)12-13-7-9-14(10-8-13)17-11-16-15(19(22)20-17)5-4-6-18(16)23-3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyInChI1.03GXNFWDRMXAHNFL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
SMILESCACTVS3.385COc1cccc2C(=O)NC(=Cc12)c3ccc(CN(C)C)cc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2
SMILESOpenEye OEToolkits1.7.6CN(C)Cc1ccc(cc1)C2=Cc3c(cccc3OC)C(=O)N2

218853

件を2024-04-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon