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SummaryGeometryRelated PDB entries

A1D61

Summary
Name:(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:C26 H27 N O6
Formal charge:0
Formula weight:449.496 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C26H27NO6/c1-31-20-9-11-24(32-2)21(16-20)22(14-18-6-10-23(29)25(15-18)33-3)26(30)27-13-12-17-4-7-19(28)8-5-17/h4-11,14-16,28-29H,12-13H2,1-3H3,(H,27,30)/b22-14+
InChIKeyInChI1.06ZZTHOXZXWINLQI-HYARGMPZSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(OC)c(c1)\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3
SMILESCACTVS3.385COc1ccc(OC)c(c1)C(=Cc2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1ccc(c(c1)/C(=C\c2ccc(c(c2)OC)O)/C(=O)NCCc3ccc(cc3)O)OC
SMILESOpenEye OEToolkits2.0.7COc1ccc(c(c1)C(=Cc2ccc(c(c2)OC)O)C(=O)NCCc3ccc(cc3)O)OC

247536

PDB entries from 2026-01-14

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