SEQ2FUN

BioLiP

PDB CCD ID: KZK
Number of entries in BioLiP: 4
Chemical formula: C23 H27 N3 O4 S
InChI: InChI=1S/C23H27N3O4S/c1-30-22-11-10-18(31(28,29)26-12-6-2-3-7-13-26)15-21(22)25-23(27)14-17-16-24-20-9-5-4-8-19(17)20/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27)
InChIKey: WUSKETSOXMZDPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2c[nH]c3c2cccc3)S(=O)(=O)N4CCCCCC4
CACTVS 3.385COc1ccc(cc1NC(=O)Cc2c[nH]c3ccccc23)[S](=O)(=O)N4CCCCCC4
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(1~{H}-indol-3-yl)ethanamide
ChEMBL: CHEMBL4591066
ZINC: ZINC000016097357
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).