BioLiP

PDB

BioLiP

PDB CCD ID:

OS7

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O

InChI:

InChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)

InChIKey:

IYSGQZIVZRDDAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4
CACTVS 3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N

Name:

7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine

ChEMBL:

CHEMBL4535045

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).