BioLiP

PDB

BioLiP

PDB CCD ID:

X31

Number of entries in BioLiP:

Chemical formula:

C33 H52 N6 O3

InChI:

InChI=1S/C33H52N6O3/c1-26(40)38-21-14-27(15-22-38)36(2)32-28-24-30(41-3)31(42-23-13-18-37-16-9-8-10-17-37)25-29(28)34-33(35-32)39-19-11-6-4-5-7-12-20-39/h24-25,27H,4-23H2,1-3H3

InChIKey:

PHKQQZUOUUSBQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN(CC4)C(C)=O)N5CCCCCCCC5
ACDLabs 12.01	CC(=O)N1CCC(CC1)N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N1CCCCCCCC1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)N4CCCCCCCC4)OCCCN5CCCCC5)OC

Name:

1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one

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).