BioLiP

PDB

BioLiP

PDB CCD ID:

E81

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O5 S

InChI:

InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2

InChIKey:

OFKWTDNFZOSQNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-]

Name:

[4-(hydroxymethyl)phenyl] 5-nitrothiophene-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).