BioLiP

PDB

BioLiP

PDB CCD ID:

9HJ

Number of entries in BioLiP:

Chemical formula:

C20 H31 N5 O2

InChI:

InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)

InChIKey:

RCWUUMJJJVFQSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
CACTVS 3.385	CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
ACDLabs 12.01	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC

Name:

6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine

ChEMBL:

CHEMBL4072211

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).