BioLiP

PDB

BioLiP

PDB CCD ID:

O50

Number of entries in BioLiP:

Chemical formula:

C23 H20 N6 O

InChI:

InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)

InChIKey:

XXYGTCZJJLTAGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4
CACTVS 3.385	Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C
ACDLabs 12.01	O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1

Name:

2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide

ChEMBL:

CHEMBL3188386

DrugBank:

DB12561

ZINC:

ZINC000095930187

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).