BioLiP

PDB

BioLiP

PDB CCD ID:

A1D99

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O

InChI:

InChI=1S/C21H17N3O/c1-14-5-7-16(25)13-20(14)24-19-9-11-23-21-12-15(6-8-17(19)21)18-4-2-3-10-22-18/h2-13,25H,1H3,(H,23,24)

InChIKey:

BKDBTNDUTIFYHL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(O)cc1Nc2ccnc3cc(ccc23)c4ccccn4
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Nc2ccnc3c2ccc(c3)c4ccccn4)O

Name:

4-methyl-3-[(7-pyridin-2-ylquinolin-4-yl)amino]phenol

ChEMBL:

CHEMBL395358

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).