SEQ2FUN

BioLiP

PDB CCD ID: 8PU
Number of entries in BioLiP: 1
Chemical formula: C15 H13 Br N2 O5 S
InChI: InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3
InChIKey: DNDCWZOTYLDTCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
Name:5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
ChEMBL: CHEMBL4788746
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).