Chemical Components in the PDB

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HQE : Summary

Code

HQE

One-letter code

X

Molecule name

benzene-1,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 benzene-1,4-diol
OpenEye OEToolkits 1.7.6 benzene-1,4-diol

Formula

C6 H6 O2

Formal charge

0

Molecular weight

110.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(O)cc1
SMILES CACTVS 3.370 Oc1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1O)O

IUPAC InChI

InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

IUPAC InChI key

QIGBRXMKCJKVMJ-UHFFFAOYSA-N
HQE

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-14

Last modified at

2012-06-22

Status

Released

Obsoleted

Not Assigned