BioLiP

PDB

BioLiP

PDB CCD ID:

VN5

Number of entries in BioLiP:

Chemical formula:

C25 H32 N6 O

InChI:

InChI=1S/C25H32N6O/c1-30-13-15-31(16-14-30)19-5-8-21-22(17-19)28-24(29-23(21)27-12-11-26)25(9-10-25)18-3-6-20(32-2)7-4-18/h3-8,17H,9-16,26H2,1-2H3,(H,27,28,29)

InChIKey:

XTLPTSDXAUSHCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C2(CC2)c3nc(NCCN)c4ccc(cc4n3)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CC4)c5ccc(cc5)OC

Name:

~{N}'-[2-[1-(4-methoxyphenyl)cyclopropyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-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).