SEQ2FUN

BioLiP

PDB CCD ID: 94S
Number of entries in BioLiP: 9
Chemical formula: C15 H18 Br N3 O4 S2
InChI: InChI=1S/C15H18BrN3O4S2/c1-9(2)6-10-7-11(4-5-12(10)23-3)25(21,22)19-14(20)18-15-17-8-13(16)24-15/h4-5,7-9H,6H2,1-3H3,(H2,17,18,19,20)
InChIKey: GZFAENKHYGPKQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(NS(c1cc(CC(C)C)c(cc1)OC)(=O)=O)Nc2sc(Br)cn2
OpenEye OEToolkits 2.0.6CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
CACTVS 3.385COc1ccc(cc1CC(C)C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
Name:N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide
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).