BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZX

Number of entries in BioLiP:

Chemical formula:

C26 H22 F4 N4 O2

InChI:

InChI=1S/C26H22F4N4O2/c1-13(2)14-7-9-21-18(11-14)23(31-3)34-25(33-21)32-20-10-8-15(24(35)36)12-17(20)16-5-4-6-19(22(16)27)26(28,29)30/h4-13H,1-3H3,(H,35,36)(H2,31,32,33,34)

InChIKey:

NVXLCRYRBAZDFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC
CACTVS 3.385	CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C

Name:

3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid

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).