Chemical Components in the PDB

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QPF : Summary

Code

QPF

One-letter code

X

Molecule name

1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione

Formula

C15 H10 O5

Formal charge

0

Molecular weight

270.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(cc2c1C(=O)c3c(cccc3O)C2=O)O
Canonical SMILES CACTVS 3.385 COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
Canonical SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(cc2c1C(=O)c3c(cccc3O)C2=O)O

IUPAC InChI

InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3

IUPAC InChI key

MKPXKUVNBNOJOI-UHFFFAOYSA-N
QPF

wwPDB Information

Atom count

30 (20 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