BioLiP

PDB

BioLiP

PDB CCD ID:

E58

Number of entries in BioLiP:

Chemical formula:

C14 H11 N O8

InChI:

InChI=1S/C14H11NO8/c1-20-11-7-8(13(16)21-2)3-4-9(11)23-14(17)10-5-6-12(22-10)15(18)19/h3-7H,1-2H3

InChIKey:

GPPPJBXPBOWUNP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1OC(=O)c2ccc(o2)[N+](=O)[O-])C(=O)OC
CACTVS 3.385	COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1

Name:

(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate

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).