59L

2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid

Created:	2015-05-06
Last modified:	2016-05-11

Find Related PDB Entry
1 entries where 59L 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	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of 59L

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[(2-carboxy-5-nitro-phenyl)amino]-3-methyl-benzoic acid
Formula	C₁₅ H₁₂ N₂ O₆
Molecular Weight	316.266
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O
SMILES	CACTVS	3.385	Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1Nc2cc(ccc2C(=O)O)[N+](=O)[O-])C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1Nc2cc(ccc2C(=O)O)[N+](=O)[O-])C(=O)O
InChI	InChI	1.03	InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21)
InChIKey	InChI	1.03	LKOWRACJCMMHTL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118988602

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.