SEQ2FUN

BioLiP

PDB CCD ID: 95D
Number of entries in BioLiP: 8
Chemical formula: C15 H14 Br N5 O5 S2
InChI: InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)
InChIKey: VFOPPFUYTVDUEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
OpenEye OEToolkits 2.0.6Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
CACTVS 3.385Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
Name:2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
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).