Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3M4 : Summary

Code

3M4

One-letter code

X

Molecule name

4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
OpenEye OEToolkits 1.7.0 5-(2-ethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole

Formula

C15 H13 N3 O2

Formal charge

0

Molecular weight

267.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3ccc(c1nc(on1)c2ccccc2OCC)cc3
SMILES CACTVS 3.370 CCOc1ccccc1c2onc(n2)c3ccncc3
SMILES OpenEye OEToolkits 1.7.0 CCOc1ccccc1c2nc(no2)c3ccncc3
Canonical SMILES CACTVS 3.370 CCOc1ccccc1c2onc(n2)c3ccncc3
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOc1ccccc1c2nc(no2)c3ccncc3

IUPAC InChI

InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3

IUPAC InChI key

KGGKTXHZJKALQU-UHFFFAOYSA-N
3M4

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-07

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned