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BioLiP

PDB CCD ID: KBN
Number of entries in BioLiP: 1
Chemical formula: C6 H3 F3 N4 S
InChI: InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)
InChIKey: NVRHELPZQYUXMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)c(nc(n2)C(F)(F)F)S
CACTVS 3.385FC(F)(F)c1nc(S)c2nc[nH]c2n1
Name:2-(trifluoromethyl)-9~{H}-purine-6-thiol
ZINC: ZINC000013212673
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)(download the PDF file).
  • 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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