BioLiP

PDB

BioLiP

PDB CCD ID:

LEZ

Number of entries in BioLiP:

Chemical formula:

C21 H24 Cl N3

InChI:

InChI=1S/C21H24ClN3/c22-18-5-3-4-16(12-18)13-23-19-8-10-25(11-9-19)15-17-14-24-21-7-2-1-6-20(17)21/h1-7,12,14,19,23-24H,8-11,13,15H2

InChIKey:

ZBFRXMWMJAMISF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NCc4cccc(c4)Cl

Name:

~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-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).