BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCB

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O4

InChI:

InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1

InChIKey:

AQGBRBQIBKNJBS-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C(C)N1c2ccccc2OCC1=O
ACDLabs 14.52	O=C(OCC)C(C)N1c2ccccc2OCC1=O
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@@H](C)N1c2ccccc2OCC1=O
CACTVS 3.385	CCOC(=O)[CH](C)N1C(=O)COc2ccccc12
CACTVS 3.385	CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc12

Name:

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

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).