SEQ2FUN

BioLiP

PDB CCD ID: A1AA7
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N O
InChI: InChI=1S/C16H23NO/c1-13(2)16(18)17-10-8-15(9-11-17)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
InChIKey: VACPZZBFCLJGKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C(C)C)N1CCC(Cc2ccccc2)CC1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)C(=O)N1CCC(CC1)Cc2ccccc2
Name:1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-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).