BioLiP

PDB

BioLiP

PDB CCD ID:

H81

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O3

InChI:

InChI=1S/C21H28N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h1,13-14H,4-12,22H2,2H3,(H,23,28)(H,24,25,26)

InChIKey:

OTBDPSSADBTPAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c21cc(OCCN)c(cc1c(nc(n2)N3CCCC3)NCCCNC(C#C)=O)OC
CACTVS 3.385	COc1cc2c(NCCCNC(=O)C#C)nc(nc2cc1OCCN)N3CCCC3
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C#C)N3CCCC3

Name:

N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide

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).