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BioLiP

PDB CCD ID: SYU
Number of entries in BioLiP: 2
Chemical formula: C13 H10 F6 N2 O S
InChI: InChI=1S/C13H10F6N2OS/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)4-21-5-9(6-22)20-11(21)23/h1-3,5,22H,4,6H2,(H,20,23)
InChIKey: WXKONROFPLKHOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(F)(F)F)C(F)(F)F)CN2C=C(NC2=S)CO
CACTVS 3.385OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F)C(=S)N1
Name:3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione
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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