SEQ2FUN

BioLiP

PDB CCD ID: A1L11
Number of entries in BioLiP: 2
Chemical formula: C25 H34 F N3 O2
InChI: InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1
OpenEye OEToolkits 2.0.7CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC3)C
Name:Pimavanserin;
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
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).