14B

2-amino-3,5-dimethylbenzoic acid

Created:	2012-01-05
Last modified:	2012-12-07

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1 entries where 14B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	6

2D diagram of 14B

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Chemical Component Summary
Name	2-amino-3,5-dimethylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2-azanyl-3,5-dimethyl-benzoic acid
Formula	C₉ H₁₁ N O₂
Molecular Weight	165.189
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc(c1N)C)C
SMILES	CACTVS	3.370	Cc1cc(C)c(N)c(c1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C(=O)O)N)C
Canonical SMILES	CACTVS	3.370	Cc1cc(C)c(N)c(c1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C(=O)O)N)C
InChI	InChI	1.03	InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey	InChI	1.03	GIMYRAQQQBFFFJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	259834
ChEMBL	CHEMBL1459243

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.