3RG

2-[(carboxymethyl)amino]benzoic acid

Created:	2011-07-26
Last modified:	2011-07-26

Find Related PDB Entry
1 entries where 3RG 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	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of 3RG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(carboxymethyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-(carboxymethylamino)benzoic acid
Formula	C₉ H₉ N O₄
Molecular Weight	195.172
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NCC(=O)O
SMILES	CACTVS	3.370	OC(=O)CNc1ccccc1C(O)=O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)O)NCC(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CNc1ccccc1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)O)NCC(=O)O
InChI	InChI	1.03	InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKey	InChI	1.03	PJUXPMVQAZLJEX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	69161
ChEMBL	CHEMBL443231
CCDC/CSD	RENVOY, ECEREM, RENVUE, RENWAL, ECEROW, ECERIQ, ECEQEL

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.