SEQ2FUN

BioLiP

PDB CCD ID: A1E1G
Number of entries in BioLiP: 6
Chemical formula: C23 H22 Br N3 O4 S
InChI: InChI=1S/C23H22BrN3O4S/c24-16-22(28)25-14-13-17-9-11-21(12-10-17)32(30,31)27-23(29)26-20-8-4-7-19(15-20)18-5-2-1-3-6-18/h1-12,15H,13-14,16H2,(H,25,28)(H2,26,27,29)
InChIKey: WHYCOKOSAWMNJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cccc(c2)NC(=O)NS(=O)(=O)c3ccc(cc3)CCNC(=O)CBr
CACTVS 3.385BrCC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(c2)c3ccccc3
Name:2-bromanyl-~{N}-[2-[4-[(3-phenylphenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide
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).