BioLiP

PDB

BioLiP

PDB CCD ID:

OT4

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3

InChI:

InChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)

InChIKey:

KEWLPOCHRHJHLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N
CACTVS 3.385	Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3

Name:

7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine

ChEMBL:

CHEMBL4595918

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).