Chemical Components in the PDB

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QP3 : Summary

Code

QP3

One-letter code

X

Molecule name

1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione

Formula

C16 H12 O5

Formal charge

0

Molecular weight

284.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O
Canonical SMILES CACTVS 3.385 COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 3.1.0.0 COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O

IUPAC InChI

InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3

IUPAC InChI key

MCHNUYTWURIGNT-UHFFFAOYSA-N
QP3

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-10

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned