Chemical Components in the PDB

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MYF : Summary

Code

MYF

One-letter code

X

Molecule name

5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

Synonyms

2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE
PENTAHYDROXYFLAVONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Formula

C15 H10 O7

Formal charge

0

Molecular weight

302.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(OC(=C1)c2cc(O)c(O)c(O)c2)cc(O)cc3O
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1O)O)O)C2=CC(=O)c3c(cc(cc3O2)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1O)O)O)C2=CC(=O)c3c(cc(cc3O2)O)O

IUPAC InChI

InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

IUPAC InChI key

ARSRJFRKVXALTF-UHFFFAOYSA-N
MYF

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned