SEQ2FUN

BioLiP

PDB CCD ID: A1BWU
Number of entries in BioLiP: 1
Chemical formula: C14 H18 Cl N O
InChI: InChI=1S/C14H18ClNO/c15-11-14(17)16-8-6-13(7-9-16)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKey: NESGURPSHDOKFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC2CCN(CC2)C(=O)CCl
ACDLabs 14.52O=C(CCl)N1CCC(Cc2ccccc2)CC1
CACTVS 3.385ClCC(=O)N1CCC(CC1)Cc2ccccc2
Name:1-(4-benzylpiperidin-1-yl)-2-chloroethan-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).