SEQ2FUN

BioLiP

PDB CCD ID: 9E5
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O4 S
InChI: InChI=1S/C19H20N2O4S/c1-11-4-9-16-13(3)18(25-17(16)12(11)2)19(22)21-10-14-5-7-15(8-6-14)26(20,23)24/h4-9H,10H2,1-3H3,(H,21,22)(H2,20,23,24)
InChIKey: UTFNKOUSVJRLOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C
CACTVS 3.385Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
Name:3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
ChEMBL: CHEMBL1505114
ZINC: ZINC000000634047
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).