BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGS

Number of entries in BioLiP:

Chemical formula:

C19 H27 N7 O

InChI:

InChI=1S/C19H27N7O/c1-27-18-14-16(23-19(24-18)26-10-6-21-7-11-26)12-15-2-3-22-17(13-15)25-8-4-20-5-9-25/h2-3,13-14,20-21H,4-12H2,1H3

InChIKey:

JUPFIHBGLOTCIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Cc2ccnc(c2)N3CCNCC3)nc(n1)N4CCNCC4
ACDLabs 14.52	COc1nc(nc(Cc2ccnc(c2)N2CCNCC2)c1)N1CCNCC1
OpenEye OEToolkits 3.1.0.0	COc1cc(nc(n1)N2CCNCC2)Cc3ccnc(c3)N4CCNCC4

Name:

4-methoxy-2-(piperazin-1-yl)-6-{[2-(piperazin-1-yl)pyridin-4-yl]methyl}pyrimidine

ChEMBL:

CHEMBL5599648

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).