SEQ2FUN

BioLiP

PDB CCD ID: A1IEL
Number of entries in BioLiP: 3
Chemical formula: C15 H15 N O4 S2
InChI: InChI=1S/C15H15NO4S2/c1-20-15(17)12-7-8-13(14(9-12)22(16,18)19)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,18,19)
InChIKey: CXBXZNMRTZQGLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2
CACTVS 3.385COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O
Name:methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate
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).