BioLiP

PDB

BioLiP

PDB CCD ID:

HWZ

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6

InChI:

InChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3

InChIKey:

MSXKDQJJTLQTRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N

Name:

3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile

ChEMBL:

CHEMBL4642741

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).