BioLiP

PDB

BioLiP

PDB CCD ID:

A1JA2

Number of entries in BioLiP:

Chemical formula:

C32 H34 Cl2 N6

InChI:

InChI=1S/C32H34Cl2N6/c33-29-20-28(21-30(34)22-29)27-18-25(23-37-9-13-39(14-10-37)31-1-5-35-6-2-31)17-26(19-27)24-38-11-15-40(16-12-38)32-3-7-36-8-4-32/h1-8,17-22H,9-16,23-24H2

InChIKey:

IFPHOKXTHCEYJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(Cl)cc(c1)c2cc(CN3CCN(CC3)c4ccncc4)cc(CN5CCN(CC5)c6ccncc6)c2
OpenEye OEToolkits 2.0.7	c1cnccc1N2CCN(CC2)Cc3cc(cc(c3)c4cc(cc(c4)Cl)Cl)CN5CCN(CC5)c6ccncc6

Name:

1-[[3-[3,5-bis(chloranyl)phenyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-4-yl-piperazine

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).