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BioLiP

PDB CCD ID: U0M
Number of entries in BioLiP: 3
Chemical formula: C9 H12 F N3 S
InChI: InChI=1S/C9H12FN3S/c1-7-11-12-9(14-7)6-13-4-2-3-8(10)5-13/h3H,2,4-6H2,1H3
InChIKey: WRJUIVWNZADJJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=1CCN(CC=1F)Cc2nnc(C)s2
CACTVS 3.385Cc1sc(CN2CCC=C(F)C2)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(s1)CN2CCC=C(C2)F
Name:5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
ZINC: ZINC000272584676
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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