Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1H3H

Summary
Name:1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione
Formula:C19 H22 N4 O4
Formal charge:0
Formula weight:370.402 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+
InChIKeyInChI1.06NQIVNUMNTIZJFG-CSKARUKUSA-N
SMILES_CANONICALCACTVS3.385CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C)c2C1=O
SMILESCACTVS3.385CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(O)c3)n(C)c2C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC
SMILESOpenEye OEToolkits2.0.7CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC

248335

PDB entries from 2026-01-28

PDB statisticsPDBj update infoContact PDBjnumon