Chemical Components in the PDB

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E35 : Summary

Code

E35

One-letter code

X

Molecule name

ethyl 3,5-dihydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 3,5-dihydroxybenzoate
OpenEye OEToolkits 1.7.6 ethyl 3,5-bis(oxidanyl)benzoate

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3

IUPAC InChI key

APHYVLPIZUVDTK-UHFFFAOYSA-N
E35

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-13

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned