Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G68 : Summary

Code

G68

One-letter code

X

Molecule name

3-[6-(oxan-4-yl)pyridin-2-yl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[6-(oxan-4-yl)pyridin-2-yl]phenol

Formula

C16 H17 N O2

Formal charge

0

Molecular weight

255.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cccc(c1)c2cccc(n2)C3CCOCC3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)c2cccc(n2)C3CCOCC3
Canonical SMILES CACTVS 3.385 Oc1cccc(c1)c2cccc(n2)C3CCOCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)c2cccc(n2)C3CCOCC3

IUPAC InChI

InChI=1S/C16H17NO2/c18-14-4-1-3-13(11-14)16-6-2-5-15(17-16)12-7-9-19-10-8-12/h1-6,11-12,18H,7-10H2

IUPAC InChI key

JWOOVEVAKYLUGG-UHFFFAOYSA-N
G68

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-29

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned