BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHA

Number of entries in BioLiP:

Chemical formula:

C14 H18 N6 O2

InChI:

InChI=1S/C14H18N6O2/c1-21-13-6-11(9-22-12-7-16-10-17-8-12)18-14(19-13)20-4-2-15-3-5-20/h6-8,10,15H,2-5,9H2,1H3

InChIKey:

QKQGGPZKCCADEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cc(nc(n1)N2CCNCC2)COc3cncnc3
CACTVS 3.385	COc1cc(COc2cncnc2)nc(n1)N3CCNCC3
ACDLabs 14.52	COc1nc(nc(COc2cncnc2)c1)N1CCNCC1

Name:

4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine

ChEMBL:

CHEMBL5607332

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).