SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C9 H6 F3 N3 S2

InChI:

InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16)

InChIKey:

ZYXQGZKFNXNWHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2
OpenEye OEToolkits 2.0.6	c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2
CACTVS 3.385	FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1

Name:

5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione

ChEMBL:

ZINC:

ZINC000000098797

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).