BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENJ

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O2

InChI:

InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

InChIKey:

XKFIFYROMAAUDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1N)C(=O)O
CACTVS 3.385	Cc1ccc(cc1N)C(O)=O

Name:

3-azanyl-4-methyl-benzoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).