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BioLiP

PDB CCD ID: V50
Number of entries in BioLiP: 9
Chemical formula: C12 H9 F4 N3 O2 S2
InChI: InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C
CACTVS 3.370Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)[S](N)(=O)=O)n1
ACDLabs 12.01O=S(=O)(N)c2c(F)c(F)c(Sc1nc(cc(n1)C)C)c(F)c2F
Name:4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
ChEMBL: CHEMBL2333410
ZINC: ZINC000095587440
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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