BioLiP

PDB

BioLiP

PDB CCD ID:

1MW

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O6 S2

InChI:

InChI=1S/C15H15NO6S2/c17-14(18)11-5-3-10(4-6-11)2-1-8-16-24(21,22)12-7-9-23-13(12)15(19)20/h3-7,9,16H,1-2,8H2,(H,17,18)(H,19,20)

InChIKey:

RHIBLGJRPQSXPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
ACDLabs 12.01	O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(=O)O)cc2
CACTVS 3.370	OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)cc1

Name:

3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid

ChEMBL:

CHEMBL3287790

ZINC:

ZINC000098207994

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).