BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQZ

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O3

InChI:

InChI=1S/C11H11NO3/c1-2-9(13)7-3-4-10-8(5-7)12-11(14)6-15-10/h3-5H,2,6H2,1H3,(H,12,14)

InChIKey:

SGXMEUBMGXFRJY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52 CACTVS 3.385	CCC(=O)c1ccc2OCC(=O)Nc2c1
OpenEye OEToolkits 3.1.0.0	CCC(=O)c1ccc2c(c1)NC(=O)CO2

Name:

6-propanoyl-2H-1,4-benzoxazin-3(4H)-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).