Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

8DZ

Summary
Name:(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
Formula:C31 H44 N2 O10
Formal charge:0
Formula weight:604.688 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
OpenEye OEToolkits2.0.73-[4-[3-(3,4,5-trimethoxyphenyl)carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
InChIInChI1.03InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
InChIKeyInChI1.03QVZCXCJXTMIDME-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC
SMILESOpenEye OEToolkits2.0.7COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon