BioLiP

PDB

BioLiP

PDB CCD ID:

KC6

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O3

InChI:

InChI=1S/C14H14N4O3/c15-3-6-18-13(19)9-1-4-16-11(7-9)12-8-10(14(20)21)2-5-17-12/h1-2,4-5,7-8H,3,6,15H2,(H,18,19)(H,20,21)

InChIKey:

RTGDPYNAIULBPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O
ACDLabs 12.01	O=C(O)c2ccnc(c1nccc(C(=O)NCCN)c1)c2
OpenEye OEToolkits 1.7.0	c1cnc(cc1C(=O)NCCN)c2cc(ccn2)C(=O)O

Name:

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

ChEMBL:

CHEMBL1615036

ZINC:

ZINC000064754819

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).