SEQ2FUN

BioLiP

PDB CCD ID: 4JH
Number of entries in BioLiP: 2
Chemical formula: C7 H8 Br N
InChI: InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKey: SUYJXERPRICYRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)CN
ACDLabs 12.01c1(cccc(c1)Br)CN
CACTVS 3.385NCc1cccc(Br)c1
Name:1-(3-bromophenyl)methanamine
ChEMBL: CHEMBL139288
ZINC: ZINC000000409377
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).