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8WB

Summary
Name:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
Formula:C17 H18 O5
Formal charge:0
Formula weight:302.322 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
InChIKeyInChI1.03QIMGSZURBOTPMW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
SMILESCACTVS3.385COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC
SMILESOpenEye OEToolkits2.0.6COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC

225158

PDB entries from 2024-09-18

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