SEQ2FUN

BioLiP

PDB CCD ID: F5Z
Number of entries in BioLiP: 1
Chemical formula: C29 H39 N3 O2 S
InChI: InChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3
InChIKey: ZEJRJRISLHICJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cccn2
CACTVS 3.385CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3
Name:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide
ChEMBL: CHEMBL4246624
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).