BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBN

Number of entries in BioLiP:

Chemical formula:

C20 H13 F3 N4 O2

InChI:

InChI=1S/C20H13F3N4O2/c21-20(22,23)13-5-6-16-15(9-13)18(28)27(19(29)26(16)8-7-24)17-11-25-10-12-3-1-2-4-14(12)17/h1-7,9-11,24H,8H2/b24-7+

InChIKey:

NPFHXYWTQNNVRB-HCBMXOAHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)c4cc(ccc4N(C3=O)CC=N)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1ccc2c(c1)C(=O)N(C(=O)N2CC=N)c1cncc2ccccc21
CACTVS 3.385	FC(F)(F)c1ccc2N(CC=N)C(=O)N(C(=O)c2c1)c3cncc4ccccc34

Name:

(3M)-1-[(2E)-2-iminoethyl]-3-(isoquinolin-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).