Chemical Components in the PDB

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EGR : Summary

Code

EGR

One-letter code

X

Molecule name

ethyl 3,4,5-trihydroxybenzoate

Synonyms

ethyl gallate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3,4,5-trihydroxybenzoate
OpenEye OEToolkits 1.7.6 ethyl 3,4,5-tris(oxidanyl)benzoate

Formula

C9 H10 O5

Formal charge

0

Molecular weight

198.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1cc(O)c(O)c(O)c1
SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES CACTVS 3.370 CCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1cc(c(c(c1)O)O)O

IUPAC InChI

InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

IUPAC InChI key

VFPFQHQNJCMNBZ-UHFFFAOYSA-N
EGR

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned