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BioLiP

PDB CCD ID: 1TH
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F N3 S2
InChI: InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)
InChIKey: LRQVOMZVJBZOPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F
Name:4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
ChEMBL: CHEMBL5078241
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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