BioLiP

PDB

BioLiP

PDB CCD ID:

FFS

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O

InChI:

InChI=1S/C19H15ClN4O/c20-13-5-3-6-14(11-13)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-15-7-4-10-25-15/h1-11H,12H2,(H2,21,22,23,24)

InChIKey:

KLRNKMZSARWWTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(Nc2nc(NCc3occc3)c4ccccc4n2)c1
ACDLabs 12.01	n2c(NCc1ccco1)c4ccccc4nc2Nc3cccc(c3)Cl
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)Cl)NCc4ccco4

Name:

N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine

ChEMBL:

CHEMBL1198227

ZINC:

ZINC000001105529

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).