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

B4J

概要
表記:3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
組成式:C24 H26 N4 O4 S
電荷:0
化学式量:466.553 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-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
OpenEye OEToolkits2.0.63,4-dimethoxy-~{N}-[[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC
InChIInChI1.03InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)
InChIKeyInChI1.03FDNORQUIWSIWKF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
SMILESCACTVS3.385COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1
SMILESOpenEye OEToolkits2.0.6CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1

223532

件を2024-08-07に公開中

PDB statisticsPDBj update infoContact PDBjnumon