BioLiP

PDB

BioLiP

PDB CCD ID:

V48

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O6

InChI:

InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3

InChIKey:

MGGKYUHZRNHYQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)CC(=O)Oc2cc(ccc2[N+](=O)[O-])C=O
CACTVS 3.385	COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1

Name:

(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate

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).