SEQ2FUN

BioLiP

PDB CCD ID: OS9
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O3
InChI: InChI=1S/C29H33N3O3/c1-34-26-12-5-6-13-27(26)35-25-11-7-10-24(20-25)21-31-18-15-29(16-19-31)28(33)30-22-32(29)17-14-23-8-3-2-4-9-23/h2-13,20H,14-19,21-22H2,1H3,(H,30,33)
InChIKey: MRXASGVUQJVWMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5
CACTVS 3.385COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2
Name:8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one;
LMD-009
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).