Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

71F : Summary

Code

71F

One-letter code

X

Molecule name

2-methoxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxybenzoic acid
OpenEye OEToolkits 2.0.5 2-methoxybenzoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(C(O)=O)cccc1
SMILES CACTVS 3.385 COc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 2.0.5 COc1ccccc1C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 COc1ccccc1C(=O)O

IUPAC InChI

InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

IUPAC InChI key

ILUJQPXNXACGAN-UHFFFAOYSA-N
71F

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-10

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned