Chemical Components in the PDB

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QSO : Summary

Code

QSO

One-letter code

X

Molecule name

5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Synonyms

Biochanin A

Systematic names

ProgramVersionName
ACDLabs 10.04 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Formula

C16 H12 O5

Formal charge

0

Molecular weight

284.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
SMILES CACTVS 3.341 COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O

IUPAC InChI

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

IUPAC InChI key

WUADCCWRTIWANL-UHFFFAOYSA-N
QSO

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

2007-09-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned