SEQ2FUN

BioLiP

PDB CCD ID: XB8
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F N O2
InChI: InChI=1S/C28H32FNO2/c1-31-27-18-7-13-24(28(27)32-21-22-10-3-2-4-11-22)20-30(25-15-8-16-25)19-9-14-23-12-5-6-17-26(23)29/h2-7,10-13,17-18,25H,8-9,14-16,19-21H2,1H3
InChIKey: KZOIYQAEEQKJSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1OCc2ccccc2)CN(CCCc3ccccc3F)C4CCC4
CACTVS 3.385COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1OCc4ccccc4
Name:~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
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).