SEQ2FUN

BioLiP

PDB CCD ID: 8PX
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Br N2 O5 S
InChI: InChI=1S/C16H15BrN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
InChIKey: KVGNGFGTOSOVPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br
CACTVS 3.385COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
Name:5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
ChEMBL: CHEMBL4798044
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).