SEQ2FUN

BioLiP

PDB CCD ID: VMT
Number of entries in BioLiP: 3
Chemical formula: C8 H10 Br N
InChI: InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCc1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN)Br
Name:2-(4-bromophenyl)ethanamine;
4-Bromophenethylamine
ChEMBL: CHEMBL476516
ZINC: ZINC000000406936
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).