SEQ2FUN

BioLiP

PDB CCD ID: FYY
Number of entries in BioLiP: 2
Chemical formula: C14 H15 B Br N O
InChI: InChI=1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(18-11-10-17)12-4-2-1-3-5-12/h1-9H,10-11,17H2
InChIKey: WVCHSOYKLDCILQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(c1ccccc1)(c2ccc(cc2)Br)OCCN
CACTVS 3.385NCCOB(c1ccccc1)c2ccc(Br)cc2
ACDLabs 12.01B(c1ccc(Br)cc1)(c2ccccc2)OCCN
Name:2-aminoethyl (4-bromophenyl)phenylborinate
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).