SEQ2FUN

BioLiP

PDB CCD ID: A1CW5
Number of entries in BioLiP: 2
Chemical formula: C11 H13 Cl N2 O
InChI: InChI=1S/C11H13ClN2O/c12-10-5-4-9(7-13-10)8-14-6-2-1-3-11(14)15/h4-5,7H,1-3,6,8H2
InChIKey: PTRUQENBDHGVDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ncc1CN2CCCCC2=O)Cl
CACTVS 3.385Clc1ccc(CN2CCCCC2=O)cn1
ACDLabs 14.52Clc1ccc(cn1)CN1CCCCC1=O
Name:1-[(6-chloropyridin-3-yl)methyl]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).