SEQ2FUN

BioLiP

PDB CCD ID: 648
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N O S
InChI: InChI=1S/C16H17NOS/c18-16-6-1-2-8-17(16)11-13-4-3-5-14(10-13)15-7-9-19-12-15/h3-5,7,9-10,12H,1-2,6,8,11H2
InChIKey: UMRKGGGHCYSVML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CCCCN1Cc2cccc(c2)c3cscc3
OpenEye OEToolkits 2.0.4c1cc(cc(c1)c2ccsc2)CN3CCCCC3=O
ACDLabs 12.01C1CC(=O)N(CC1)Cc2cc(ccc2)c3ccsc3
Name:1-[3-(thiophen-3-yl)benzyl]piperidin-2-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).