BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIG

Number of entries in BioLiP:

Chemical formula:

C24 H21 F3 N4 O2

InChI:

InChI=1S/C24H21F3N4O2/c1-15(2)33-18-8-6-16(7-9-18)23(32)30-21-5-3-4-20-19(10-11-28-22(20)21)17-12-29-31(13-17)14-24(25,26)27/h3-13,15H,14H2,1-2H3,(H,30,32)

InChIKey:

BYJFUIUIQRINQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)Cn1cc(cn1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4cnn(c4)CC(F)(F)F
CACTVS 3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4

Name:

4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide

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).