BioLiP

PDB

BioLiP

PDB CCD ID:

C4C

Number of entries in BioLiP:

Chemical formula:

C16 H20 Cl N3

InChI:

InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

InChIKey:

ICKFFNBDFNZJSX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)CC[N@@](Cc1ccc(cc1)Cl)c2ccccn2
ACDLabs 10.04	Clc1ccc(cc1)CN(c2ncccc2)CCN(C)C
OpenEye OEToolkits 1.5.0	CN(C)CCN(Cc1ccc(cc1)Cl)c2ccccn2
CACTVS 3.341	CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

Name:

N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine

ChEMBL:

CHEMBL1194287

DrugBank:

DB08800

ZINC:

ZINC000020148995

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).