BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6D

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl F N4 O2

InChI:

InChI=1S/C17H12ClFN4O2/c1-25-10-3-5-14-13(7-10)20-15(24)8-23(14)16-11-6-9(19)2-4-12(11)21-17(18)22-16/h2-7H,8H2,1H3,(H,20,24)

InChIKey:

CKELETCMFVMWNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)NC(=O)CN2c3c4cc(ccc4nc(n3)Cl)F
CACTVS 3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34

Name:

4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

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).