SEQ2FUN

BioLiP

PDB CCD ID: WKP
Number of entries in BioLiP: 3
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
InChIKey: ZYKYHSIACDLOCE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)C(=O)C2CCNCC2
ACDLabs 12.01C2NCCC(C(c1ccc(cc1)OC)=O)C2
Name:(4-methoxyphenyl)(piperidin-4-yl)methanone
ZINC: ZINC000000109796
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).