BioLiP

PDB

BioLiP

PDB CCD ID:

HRR

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O4

InChI:

InChI=1S/C17H16N2O4/c20-16(21)13-7-14(17(22)23)19-9-15(13)18-8-11-3-1-2-4-12(11)10-5-6-10/h1-4,7,9-10,18H,5-6,8H2,(H,20,21)(H,22,23)

InChIKey:

JUYCLGIITHNPEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CNc2cnc(cc2C(=O)O)C(=O)O)C3CC3
CACTVS 3.385	OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1

Name:

5-((2-cyclopropylbenzyl)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).