SEQ2FUN

BioLiP

PDB CCD ID: IJX
Number of entries in BioLiP: 1
Chemical formula: C8 H8 Br N O
InChI: InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
InChIKey: MSLICLMCQYQNPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)Br
CACTVS 3.385CC(=O)Nc1ccc(Br)cc1
Name:~{N}-(4-bromophenyl)ethanamide
ChEMBL: CHEMBL59019
ZINC: ZINC000000149704
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).