3SK

2-methylbenzoic acid

Created:	2014-10-17
Last modified:	2015-09-30

Find Related PDB Entry
2 entries where 3SK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of 3SK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-methylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2-methylbenzoic acid
Formula	C₈ H₈ O₂
Molecular Weight	136.148
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1C
SMILES	CACTVS	3.385	Cc1ccccc1C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccccc1C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccccc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccccc1C(=O)O
InChI	InChI	1.03	InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey	InChI	1.03	ZWLPBLYKEWSWPD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	8373
ChEMBL	CHEMBL114957
ChEBI	CHEBI:36632
CCDC/CSD	HALVEV, SIGZUG, OTOLIC04, WADXUX, CEKLEL, WICZUF, EXEZIR, OTOLIC02, OZOSED, EXIBOD, OBAWUM, WICZUF01, MENRAC, MENQUV
COD	2105705, 7202391

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.