BioLiP

PDB

BioLiP

PDB CCD ID:

ZUP

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O3

InChI:

InChI=1S/C20H18N2O3/c23-20(24)18-10-5-12-21-19(18)22-16-8-4-9-17(14-16)25-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,21,22)(H,23,24)

InChIKey:

RPAUBABQNGCBRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccnc1Nc2cccc(OCCc3ccccc3)c2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCOc2cccc(c2)Nc3c(cccn3)C(=O)O

Name:

2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic 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).