Chemical Components in the PDB

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HQN : Summary

Code

HQN

One-letter code

X

Molecule name

benzene-1,2,4-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 benzene-1,2,4-triol
OpenEye OEToolkits 1.7.0 benzene-1,2,4-triol

Formula

C6 H6 O3

Formal charge

0

Molecular weight

126.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(O)c(O)cc1
SMILES CACTVS 3.370 Oc1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1O)O)O

IUPAC InChI

InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

IUPAC InChI key

GGNQRNBDZQJCCN-UHFFFAOYSA-N
HQN

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-05

Last modified at

2011-08-12

Status

Released

Obsoleted

Not Assigned