BioLiP

PDB

BioLiP

PDB CCD ID:

G17

Number of entries in BioLiP:

Chemical formula:

C26 H21 F3 N4 O

InChI:

InChI=1S/C26H21F3N4O/c1-15-5-7-21(31-24(34)17-3-2-4-19(12-17)26(27,28)29)13-22(15)16-6-10-23-18(11-16)14-30-25(33-23)32-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,31,34)(H,30,32,33)

InChIKey:

BYBFDHQBBWQPTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cccc(c1)C(=O)Nc5cc(c4cc2c(nc(nc2)NC3CC3)cc4)c(cc5)C
CACTVS 3.370	Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3ccc4nc(NC5CC5)ncc4c3
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NC4CC4)NC(=O)c5cccc(c5)C(F)(F)F

Name:

N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide

ZINC:

ZINC000095921143

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).