BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBY

Number of entries in BioLiP:

Chemical formula:

C18 H10 F3 N3 O2

InChI:

InChI=1S/C18H10F3N3O2/c19-18(20,21)11-5-6-14-13(7-11)16(25)24(17(26)23-14)15-9-22-8-10-3-1-2-4-12(10)15/h1-5,7-9H,6H2

InChIKey:

XGBSPJJHVWVUJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)C1=CCC2=NC(=O)N(C(=O)C2=C1)c3cncc4ccccc34
ACDLabs 14.52	FC(F)(F)C=1C=C2C(CC=1)=NC(=O)N(c1cncc3ccccc31)C2=O
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)C4=CC(=CCC4=NC3=O)C(F)(F)F

Name:

(3M)-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinazoline-2,4(3H,8H)-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).