BioLiP

PDB

BioLiP

PDB CCD ID:

EGI

Number of entries in BioLiP:

Chemical formula:

C7 H7 N O4 S

InChI:

InChI=1S/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3

InChIKey:

COLIROLDWDCDLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1ccc(s1)[N+](=O)[O-]
CACTVS 3.385	CCOC(=O)c1sc(cc1)[N+]([O-])=O

Name:

ethyl 5-nitrothiophene-2-carboxylate

ZINC:

ZINC000001735154

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).