Chemical Components in the PDB

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28E : Summary

Code

28E

One-letter code

X

Molecule name

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Synonyms

Epicatechin

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
OpenEye OEToolkits 1.7.6 (2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

Formula

C15 H14 O6

Formal charge

0

Molecular weight

290.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
SMILES CACTVS 3.385 O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O

IUPAC InChI

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

IUPAC InChI key

PFTAWBLQPZVEMU-UKRRQHHQSA-N
28E

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-09

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned