BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLA

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4

InChI:

InChI=1S/C21H18N4/c1-25(2)19-14-23-21(20(24-19)16-10-12-22-13-11-16)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3

InChIKey:

CDYRUKWQQPYHTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1
OpenEye OEToolkits 3.1.0.0	CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4
CACTVS 3.385	CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4

Name:

(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine

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).