Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3NK : Summary

Code

3NK

One-letter code

X

Molecule name

1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione

Formula

C15 H14 O3

Formal charge

0

Molecular weight

242.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC
Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)C(=O)CC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC

IUPAC InChI

InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3

IUPAC InChI key

HGXDFGVHMYOSDC-UHFFFAOYSA-N
3NK

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-23

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned