Chemical Components in the PDB

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IJJ : Summary

Code

IJJ

One-letter code

X

Molecule name

3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

Formula

C21 H23 N3 O6

Formal charge

0

Molecular weight

413.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)CCNC(=O)c2nc(no2)c3ccc(c(c3)OC)OC

IUPAC InChI

InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)

IUPAC InChI key

GVKZOYXTOVFRQE-UHFFFAOYSA-N
IJJ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-01

Last modified at

2023-11-17

Status

Released

Obsoleted

Not Assigned