BioLiP

PDB

BioLiP

PDB CCD ID:

6E7

Number of entries in BioLiP:

Chemical formula:

C20 H17 N3 O3

InChI:

InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)

InChIKey:

DSGOLESVOJUGOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CCNC(=O)c2ccnc(c2)c3cc(ccn3)C(=O)O
CACTVS 3.385	OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3
ACDLabs 12.01	c1(cc(ccn1)C(NCCc2ccccc2)=O)c3nccc(C(=O)O)c3

Name:

4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid

ChEMBL:

CHEMBL2169917

ZINC:

ZINC000095556198

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).