BioLiP

PDB

BioLiP

PDB CCD ID:

HTC

Number of entries in BioLiP:

Chemical formula:

C12 H9 N O7 S2

InChI:

InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)

InChIKey:

RDPXXOOKKRIKFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1sccc1[S](=O)(=O)Nc2ccc(cc2O)C(O)=O
ACDLabs 10.04	O=C(O)c1sccc1S(=O)(=O)Nc2ccc(C(=O)O)cc2O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)O)O)NS(=O)(=O)c2ccsc2C(=O)O

Name:

3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL1222313

DrugBank:

DB07927

ZINC:

ZINC000003881294

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).