Chemical Components in the PDB

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E4B : Summary

Code

E4B

One-letter code

X

Molecule name

ethyl 4-hydroxybenzoate

Synonyms

Ethyl p-hydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 4-hydroxybenzoate
OpenEye OEToolkits 1.7.6 ethyl 4-oxidanylbenzoate

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)c1ccc(O)cc1
SMILES CACTVS 3.370 CCOC(=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1ccc(cc1)O
Canonical SMILES CACTVS 3.370 CCOC(=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1ccc(cc1)O

IUPAC InChI

InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

IUPAC InChI key

NUVBSKCKDOMJSU-UHFFFAOYSA-N
E4B

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned