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BioLiP

PDB CCD ID: O6W
Number of entries in BioLiP: 8
Chemical formula: C13 H13 F3 N2 O2 S
InChI: InChI=1S/C13H13F3N2O2S/c14-13(15,16)5-1-7-21(19,20)18-12-3-2-11-9-17-6-4-10(11)8-12/h2-4,6,8-9,18H,1,5,7H2
InChIKey: MPUJMWAAXOTDHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F
CACTVS 3.385FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1
Name:4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
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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