Chemical Components in the PDB

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8WF : Summary

Code

8WF

One-letter code

X

Molecule name

2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol

Synonyms

2-dodecyl -4-HYDROXY QUINOLINE N-OXIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-dodecyl-1-oxidanidyl-quinolin-1-ium-4-ol

Formula

C21 H31 N O2

Formal charge

0

Molecular weight

329.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O

IUPAC InChI

InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-17,23H,2-11,14H2,1H3

IUPAC InChI key

DAHXHNYLVGWOJA-UHFFFAOYSA-N
8WF

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-16

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned