BioLiP

PDB

BioLiP

PDB CCD ID:

XXL

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O4

InChI:

InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3

InChIKey:

PNKJMWWGWBCNQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)CN1c2ccccc2OCC1=O
ACDLabs 12.01	O=C(OCC)CN1c2c(OCC1=O)cccc2
CACTVS 3.385	CCOC(=O)CN1C(=O)COc2ccccc12

Name:

ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate

ZINC:

ZINC000004475795

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).