BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZ6

Number of entries in BioLiP:

Chemical formula:

C25 H20 N6 O3

InChI:

InChI=1S/C25H20N6O3/c32-22-18-5-1-2-6-19(18)28-25(29-22)31-12-10-30(11-13-31)24(33)16-7-8-20-21(14-16)34-23(27-20)17-4-3-9-26-15-17/h1-9,14-15H,10-13H2,(H,28,29,32)

InChIKey:

NEEKCMPINYYRAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)NC(=N2)N3CCN(CC3)C(=O)c4ccc5c(c4)oc(n5)c6cccnc6
CACTVS 3.385	O=C1NC(=Nc2ccccc12)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cccnc6

Name:

2-[4-[(2-pyridin-3-yl-1,3-benzoxazol-6-yl)carbonyl]piperazin-1-yl]-3~{H}-quinazolin-4-one

ChEMBL:

CHEMBL5854413

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).