BioLiP

PDB

BioLiP

PDB CCD ID:

YOH

Number of entries in BioLiP:

Chemical formula:

C25 H44 N6 O2

InChI:

InChI=1S/C25H44N6O2/c1-30(2)16-12-8-7-10-14-26-24-20-18-22(32-5)23(33-6)19-21(20)28-25(29-24)27-15-11-9-13-17-31(3)4/h18-19H,7-17H2,1-6H3,(H2,26,27,28,29)

InChIKey:

LJBDNFUYQUHYOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2cc1OC
OpenEye OEToolkits 2.0.7	CN(C)CCCCCCNc1c2cc(c(cc2nc(n1)NCCCCCN(C)C)OC)OC
ACDLabs 12.01	CN(C)CCCCCCNc1nc(nc2cc(OC)c(cc21)OC)NCCCCCN(C)C

Name:

N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine

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).