BioLiP

PDB

BioLiP

PDB CCD ID:

HR3

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O5

InChI:

InChI=1S/C15H14N2O5/c1-22-10-4-2-9(3-5-10)7-16-13-8-17-12(15(20)21)6-11(13)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21)

InChIKey:

FRXQENHLNWKEGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O

Name:

5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic 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).