SEQ2FUN

BioLiP

PDB CCD ID: WGV
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N
InChI: InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2
InChIKey: PJMAQEATSLLDCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccccc1C#CCN2CCCCC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CCN2CCCCC2
CACTVS 3.385C1CCN(CC1)CC#Cc2ccccc2
Name:1-(3-phenylprop-2-yn-1-yl)piperidine
ChEMBL: CHEMBL1907130
ZINC: ZINC000001240297
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).