Chemical Components in the PDB

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FSE : Summary

Code

FSE

One-letter code

X

Molecule name

3,7,3',4'-TETRAHYDROXYFLAVONE

Synonyms

Fisetin, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
OpenEye OEToolkits 1.7.0 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one

Formula

C15 H10 O6

Formal charge

0

Molecular weight

286.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3
SMILES CACTVS 3.370 Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O

IUPAC InChI

InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

IUPAC InChI key

XHEFDIBZLJXQHF-UHFFFAOYSA-N
FSE

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned