BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAW

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O3

InChI:

InChI=1S/C9H11NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)

InChIKey:

XAMRRIIZJBMPND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1cccc(C(O)=O)c1N
OpenEye OEToolkits 2.0.7	CCOc1cccc(c1N)C(=O)O

Name:

2-azanyl-3-ethoxy-benzoic acid;
2-amino-3-ethoxybenzoic 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).