BioLiP

PDB

BioLiP

PDB CCD ID:

V4V

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O

InChI:

InChI=1S/C23H22N4O/c24-23-10-9-19-8-7-18(13-22(19)27-23)16-28-21-6-3-4-17(12-21)14-25-15-20-5-1-2-11-26-20/h1-13,25H,14-16H2,(H2,24,27)

InChIKey:

MZJVFMHLRQGSTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(N)ccc1c(cc(cc1)COc2cc(ccc2)CNCc3ccccn3)n4
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CNCc2cccc(c2)OCc3ccc4ccc(nc4c3)N
CACTVS 3.385	Nc1ccc2ccc(COc3cccc(CNCc4ccccn4)c3)cc2n1

Name:

7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenoxy]methyl}quinolin-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).