BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIF

Number of entries in BioLiP:

Chemical formula:

C25 H22 N4 O

InChI:

InChI=1S/C25H22N4O/c1-17(2)30-21-10-6-18(7-11-21)15-29-24-5-3-4-23-22(12-13-27-25(23)24)19-8-9-20(14-26)28-16-19/h3-13,16-17,29H,15H2,1-2H3

InChIKey:

XKGFZUSEGLYHKC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4)C#N)cc1
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4ccc(nc4)C#N
ACDLabs 12.01	N#Cc1ccc(cn1)c1ccnc2c1cccc2NCc1ccc(OC(C)C)cc1

Name:

(5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile

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).