SEQ2FUN

BioLiP

PDB CCD ID: QX8
Number of entries in BioLiP: 3
Chemical formula: C21 H24 Br N3 O
InChI: InChI=1S/C21H24BrN3O/c22-19-6-4-17(5-7-19)15-23-10-12-24(13-11-23)16-18-2-1-3-20(14-18)25-9-8-21(25)26/h1-7,14H,8-13,15-16H2
InChIKey: UKZMZNGKMQQUCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N2CCC2=O)CN3CCN(CC3)Cc4ccc(cc4)Br
CACTVS 3.385Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CCC4=O)cc1
Name:1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
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).