SEQ2FUN

BioLiP

PDB CCD ID: A1H92
Number of entries in BioLiP: 8
Chemical formula: C19 H30 F2 N2 O6 S2
InChI: InChI=1S/C19H30F2N2O6S2/c1-2-29-17-15(21)18(31(22,27)28)14(20)16(19(17)30(25,26)12-8-11-24)23-13-9-6-4-3-5-7-10-13/h13,23-24H,2-12H2,1H3,(H2,22,27,28)
InChIKey: HVTLSUDQRPQLKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
CACTVS 3.385CCOc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
Name:3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).