BioLiP

PDB

BioLiP

PDB CCD ID:

S4E

Number of entries in BioLiP:

Chemical formula:

C24 H30 N6 O3

InChI:

InChI=1S/C24H30N6O3/c1-31-21-11-20-19(10-22(21)33-14-17-4-7-25-8-5-17)23(29-15-28-20)30-18-12-26-24(27-13-18)32-9-6-16-2-3-16/h10-13,15-17,25H,2-9,14H2,1H3,(H,28,29,30)

InChIKey:

PLIIPGVTCVYGIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OCC3CCNCC3)c(ncn2)Nc4cnc(nc4)OCCC5CC5
CACTVS 3.385	COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC5CCNCC5

Name:

N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine;
~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine

ChEMBL:

CHEMBL4749779

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).