BioLiP

PDB

BioLiP

PDB CCD ID:

NST

Number of entries in BioLiP:

Chemical formula:

C11 H8 N2 O6 S2

InChI:

InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)

InChIKey:

CITCNTPVKZFUAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)[N+](=O)[O-])NS(=O)(=O)c2ccsc2C(=O)O
CACTVS 3.341	OC(=O)c1sccc1[S](=O)(=O)Nc2cccc(c2)[N+]([O-])=O
ACDLabs 10.04	O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2

Name:

3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

DrugBank:

DB08306

ZINC:

ZINC000003881295

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).