BioLiP

PDB

BioLiP

PDB CCD ID:

GWC

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl F N3 O

InChI:

InChI=1S/C16H13ClFN3O/c1-21(10-6-8-11(22-2)9-7-10)15-14-12(18)4-3-5-13(14)19-16(17)20-15/h3-9H,1-2H3

InChIKey:

RBKSQTIPGBFFEK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl
CACTVS 3.385	COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23

Name:

2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

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).