BioLiP

PDB

BioLiP

PDB CCD ID:

1VJ

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O5

InChI:

InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)

InChIKey:

NZZKZVXNXRENSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N
ACDLabs 12.01	O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N
OpenEye OEToolkits 1.9.2	CCOC(=O)COc1cccc(c1)C(=O)c2c(non2)N

Name:

ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate

ZINC:

ZINC000098208036

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).