BioLiP

PDB

BioLiP

PDB CCD ID:

9P1

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4

InChI:

InChI=1S/C19H22N4/c1-23(2)17-8-4-14(5-9-17)12-21-13-15-3-6-16-7-10-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)

InChIKey:

JEOSSXMVBYPUED-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 2.0.6	CN(C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N
ACDLabs 12.01	c3(N)ccc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3

Name:

7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine

ChEMBL:

CHEMBL4078323

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).