SEQ2FUN

BioLiP

PDB CCD ID: A1JF7
Number of entries in BioLiP: 2
Chemical formula: C10 H8 Br N5 O3
InChI: InChI=1S/C10H8BrN5O3/c11-8-2-1-7(5-9(8)16(18)19)13-10(17)6-15-4-3-12-14-15/h1-5H,6H2,(H,13,17)
InChIKey: JWYPHVGKUYHWNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1cc(NC(=O)Cn2ccnn2)ccc1Br
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)Cn2ccnn2)[N+](=O)[O-])Br
Name:~{N}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide
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).