Chemical Components in the PDB

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OW7 : Summary

Code

OW7

One-letter code

X

Molecule name

3-ethoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-ethoxybenzoic acid
OpenEye OEToolkits 2.0.7 3-ethoxybenzoic acid

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1cccc(c1)OCC)(O)=O
SMILES CACTVS 3.385 CCOc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOc1cccc(c1)C(=O)O
Canonical SMILES CACTVS 3.385 CCOc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cccc(c1)C(=O)O

IUPAC InChI

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

IUPAC InChI key

DTFQMPQJMDEWKJ-UHFFFAOYSA-N
OW7

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

2019-07-11

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned