BioLiP

PDB

BioLiP

PDB CCD ID:

242

Number of entries in BioLiP:

Chemical formula:

C23 H17 F3 N4 O

InChI:

InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

InChIKey:

YEIASMOUYNOXGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(nc2)N)cc3)c(cc4)C
CACTVS 3.341	Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(F)(F)F

Name:

3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE;
AMINOQUINAZOLINE 1

ChEMBL:

CHEMBL385937

DrugBank:

DB06925

ZINC:

ZINC000014957108

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).