Chemical Components in the PDB

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QBF : Summary

Code

QBF

One-letter code

X

Molecule name

2,6-dimethoxy-4-(3-oxidanylpropyl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 2,6-dimethoxy-4-(3-oxidanylpropyl)phenol

Formula

C11 H16 O4

Formal charge

0

Molecular weight

212.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(CCCO)cc(OC)c1O
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(cc(c1O)OC)CCCO
Canonical SMILES CACTVS 3.385 COc1cc(CCCO)cc(OC)c1O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(cc(c1O)OC)CCCO

IUPAC InChI

InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3

IUPAC InChI key

PHOPGVYKZWPIGA-UHFFFAOYSA-N
QBF

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-18

Last modified at

2023-10-20

Status

Released

Obsoleted

Not Assigned