Chemical Components in the PDB

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HQO : Summary

Code

HQO

One-letter code

X

Molecule name

2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

Synonyms

2-HEPTYL-1-OXY-QUINOLIN-4-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-heptylquinolin-4-ol 1-oxide
OpenEye OEToolkits 1.5.0 2-heptyl-1-oxido-quinolin-1-ium-4-ol

Formula

C16 H21 N O2

Formal charge

0

Molecular weight

259.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][n+]2c1ccccc1c(O)cc2CCCCCCC
SMILES CACTVS 3.341 CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1cc(c2ccccc2[n+]1[O-])O
Canonical SMILES CACTVS 3.341 CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCc1cc(c2ccccc2[n+]1[O-])O

IUPAC InChI

InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

IUPAC InChI key

NZPACTGCRWDXCJ-UHFFFAOYSA-N
HQO

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned