BioLiP

PDB

BioLiP

PDB CCD ID:

A1BEQ

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O3

InChI:

InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)

InChIKey:

WAIAGNMCIITGRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4
ACDLabs 14.52	O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1

Name:

2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-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).