A1AXE

1-methyl-1H-indole-6-carboxylic acid

Created:	2024-07-10
Last modified:	2025-03-26

Find Related PDB Entry
1 entries where A1AXE 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	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	10

2D diagram of A1AXE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-methyl-1H-indole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-methylindole-6-carboxylic acid
Formula	C₁₀ H₉ N O₂
Molecular Weight	175.184
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc2ccn(C)c2c1
SMILES	CACTVS	3.385	Cn1ccc2ccc(cc12)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc2c1cc(cc2)C(=O)O
Canonical SMILES	CACTVS	3.385	Cn1ccc2ccc(cc12)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc2c1cc(cc2)C(=O)O
InChI	InChI	1.06	InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey	InChI	1.06	DJQOGNYSBOIJKE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	19819261

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.