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BioLiP

PDB CCD ID: JOM
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01C2(Nc1ccc(cc1)C(F)(F)F)=NNC(=S)S2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(F)(F)F)NC2=NNC(=S)S2
CACTVS 3.385FC(F)(F)c1ccc(NC2=NNC(=S)S2)cc1
Name:5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
ChEMBL: CHEMBL4588130
ZINC: ZINC000000098797
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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