BioLiP

PDB

BioLiP

PDB CCD ID:

HO6

Number of entries in BioLiP:

Chemical formula:

C10 H8 N2 O2 S2

InChI:

InChI=1S/C10H8N2O2S2/c1-6-2-4-7(5-3-6)15-10-8(9(13)14)11-12-16-10/h2-5H,1H3,(H,13,14)

InChIKey:

PNOGJHWZHLJICV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)Sc2c(nns2)C(=O)O
CACTVS 3.370	Cc1ccc(Sc2snnc2C(O)=O)cc1
ACDLabs 12.01	O=C(O)c2nnsc2Sc1ccc(cc1)C

Name:

5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid;
4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole

ZINC:

ZINC000095921151

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).