BioLiP

PDB

BioLiP

PDB CCD ID:

844

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O3

InChI:

InChI=1S/C24H27N3O3/c1-28-22-13-18(14-23(29-2)24(22)30-3)20-12-19(15-26-16-20)17-4-6-21(7-5-17)27-10-8-25-9-11-27/h4-7,12-16,25H,8-11H2,1-3H3

InChIKey:

WFZZPLAPENBNIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 1.9.2	COc1cc(cc(c1OC)OC)c2cc(cnc2)c3ccc(cc3)N4CCNCC4
ACDLabs 12.01	O(c1cc(cc(OC)c1OC)c2cc(cnc2)c3ccc(cc3)N4CCNCC4)C

Name:

1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine

ChEMBL:

CHEMBL3341787

ZINC:

ZINC000095921309

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).