BioLiP

PDB

BioLiP

PDB CCD ID:

SDW

Number of entries in BioLiP:

Chemical formula:

C17 H14 I N3

InChI:

InChI=1S/C17H14IN3/c18-12-7-9-13(10-8-12)19-17-14-3-1-2-4-15(14)20-16(21-17)11-5-6-11/h1-4,7-11H,5-6H2,(H,19,20,21)

InChIKey:

JENOGSHDNMPWIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I

Name:

2-cyclopropyl-~{N}-(4-iodophenyl)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).