BioLiP

PDB

BioLiP

PDB CCD ID:

A1CB2

Number of entries in BioLiP:

Chemical formula:

C20 H14 F3 N3 O2

InChI:

InChI=1S/C20H14F3N3O2/c1-2-15-17(13-6-4-3-5-11(13)10-24-15)26-18(27)14-9-12(20(21,22)23)7-8-16(14)25-19(26)28/h3-10H,2H2,1H3,(H,25,28)

InChIKey:

YLLKAKJFWXFSFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCc1c(c2ccccc2cn1)N3C(=O)c4cc(ccc4NC3=O)C(F)(F)F
CACTVS 3.385	CCc1ncc2ccccc2c1N3C(=O)Nc4ccc(cc4C3=O)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1ccc2NC(=O)N(C(=O)c2c1)c1c2ccccc2cnc1CC

Name:

(3M)-3-(3-ethylisoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(1H,3H)-dione

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).