BioLiP

PDB

BioLiP

PDB CCD ID:

OUM

Number of entries in BioLiP:

Chemical formula:

C25 H22 N4 O

InChI:

InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)

InChIKey:

PKODNLRUHCVLDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N
CACTVS 3.385	Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3
ACDLabs 12.01	c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N

Name:

4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile

ChEMBL:

CHEMBL4473567

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).