BioLiP

PDB

BioLiP

PDB CCD ID:

G0H

Number of entries in BioLiP:

Chemical formula:

C28 H20 F3 N5 O

InChI:

InChI=1S/C28H20F3N5O/c1-17-11-12-18(27(37)33-21-8-4-7-20(15-21)28(29,30)31)14-24(17)35-26-22-9-2-3-10-23(22)34-25(36-26)19-6-5-13-32-16-19/h2-16H,1H3,(H,33,37)(H,34,35,36)

InChIKey:

IGEHRXWXMHBWMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

Name:

4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]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).