BioLiP

PDB

BioLiP

PDB CCD ID:

C7C

Number of entries in BioLiP:

Chemical formula:

C9 H4 Cl N2 O2 S2

InChI:

InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)/p-1

InChIKey:

NDYKFFAREALEPX-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 10.04	O=C([O-])c2nnsc2Sc1ccc(Cl)cc1
CACTVS 3.341	[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0	c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl

Name:

5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-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).