Chemical Components in the PDB

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ANQ : Summary

Code

ANQ

One-letter code

X

Molecule name

ACENAPHTHENEQUINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 acenaphthylene-1,2-dione
OpenEye OEToolkits 1.5.0 acenaphthene-1,2-dione

Formula

C12 H6 O2

Formal charge

0

Molecular weight

182.175 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3c2cccc1cccc(c12)C3=O
SMILES CACTVS 3.341 O=C1C(=O)c2cccc3cccc1c23
SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)C3=O
Canonical SMILES CACTVS 3.341 O=C1C(=O)c2cccc3cccc1c23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)C3=O

IUPAC InChI

InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H

IUPAC InChI key

AFPRJLBZLPBTPZ-UHFFFAOYSA-N
ANQ

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned