BioLiP

PDB

BioLiP

PDB CCD ID:

M68

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl N3

InChI:

InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)

InChIKey:

LTZZOZXCYRCKFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
ACDLabs 12.01	Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)CCNCCc2ccc3ccc(nc3c2)N

Name:

7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine

ChEMBL:

CHEMBL3139682

ZINC:

ZINC000098209150

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).