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BioLiP

PDB CCD ID: T03
Number of entries in BioLiP: 1
Chemical formula: C9 H8 F N3 S
InChI: InChI=1S/C9H8FN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey: XLRSDRUBTQOPEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Fc1ccc(CSc2[nH]cnn2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CSc2[nH]cnn2)F
Name:3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
ChEMBL: CHEMBL568826
ZINC: ZINC000000507843
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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