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BioLiP

PDB CCD ID: K5I
Number of entries in BioLiP: 1
Chemical formula: C19 H11 F3 N2 O2 S2
InChI: InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
InChIKey: ABUKUMWSIDVZJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N
Name:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
ChEMBL: CHEMBL1895167
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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