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SummaryGeometryRelated PDB entries

WPI

Summary
Name:1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
Formula:C33 H48 N2 O6
Formal charge:0
Formula weight:568.744 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
OpenEye OEToolkits1.7.64-[5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1-[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1cc(cc(OC)c1OC)\C=C/CCCN3CCCN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C
InChIInChI1.03InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKeyInChI1.03JXXCDAKRSXICGM-AOEKMSOUSA-N
SMILES_CANONICALCACTVS3.370COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
SMILESCACTVS3.370COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=Cc3cc(c(c(c3)OC)OC)OC

223532

PDB entries from 2024-08-07

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