SEQ2FUN

BioLiP

PDB CCD ID: F5Q
Number of entries in BioLiP: 1
Chemical formula: C29 H38 N4 O2 S
InChI: InChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3
InChIKey: HRSWREJECUVHPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC(CCCCc2ccc(cc2)[S](=O)(=O)Nc3c(ccc4ncccc34)N5CCCC5)CC1
OpenEye OEToolkits 2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3c4cccnc4ccc3N5CCCC5
Name:4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
ChEMBL: CHEMBL4237767
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).