BioLiP

PDB

BioLiP

PDB CCD ID:

KK8

Number of entries in BioLiP:

Chemical formula:

C22 H18 N6 O

InChI:

InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29)

InChIKey:

SZZKJPNBENKCOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5
CACTVS 3.385	O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
ACDLabs 12.01	N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O

Name:

N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide

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).