Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ERD : Summary

Code

ERD

One-letter code

X

Molecule name

(2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

Formula

C15 H12 O6

Formal charge

0

Molecular weight

288.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c3c(OC(c1ccc(O)c(O)c1)C2)cc(O)cc3O
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C2CC(=O)c3c(cc(cc3O2)O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O)O

IUPAC InChI

InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

IUPAC InChI key

SBHXYTNGIZCORC-ZDUSSCGKSA-N
ERD

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

2006-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned