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

TU3

概要
表記:[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C21 H20 N2 O5
電荷:0
化学式量:380.394 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits2.0.7[6-(4-methyl-3-oxidanyl-phenyl)pyrazin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

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(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O
InChIInChI1.03InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3
InChIKeyInChI1.03KWJXOYGITCRCRW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon