SEQ2FUN

BioLiP

PDB CCD ID: A1H89
Number of entries in BioLiP: 8
Chemical formula: C18 H28 F2 N2 O6 S2
InChI: InChI=1S/C18H28F2N2O6S2/c1-28-16-14(20)17(30(21,26)27)13(19)15(18(16)29(24,25)11-7-10-23)22-12-8-5-3-2-4-6-9-12/h12,22-23H,2-11H2,1H3,(H2,21,26,27)
InChIKey: DHFDRZGKBUTUPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1c(c(c(c(c1S(=O)(=O)CCCO)NC2CCCCCCC2)F)S(=O)(=O)N)F
CACTVS 3.385COc1c(F)c(c(F)c(NC2CCCCCCC2)c1[S](=O)(=O)CCCO)[S](N)(=O)=O
Name:3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide;
3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-methoxy-4-(3-oxidanylpropylsulfonyl)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).