BioLiP

PDB

BioLiP

PDB CCD ID:

PVU

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N2 O

InChI:

InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2

InChIKey:

VMYKVGAJFNTRAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(COc2ccccc2CNCc3cccnc3)c1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CNCc2cccnc2)OCc3cccc(c3)Cl
ACDLabs 12.01	Clc1cccc(c1)COc1ccccc1CNCc1cccnc1

Name:

1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine

ZINC:

ZINC000040732574

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).