SEQ2FUN

BioLiP

PDB CCD ID: WKG
Number of entries in BioLiP: 1
Chemical formula: C13 H23 N O
InChI: InChI=1S/C13H23NO/c1-12(15)14-10-6-9-13(11-14)7-4-2-3-5-8-13/h2-11H2,1H3
InChIKey: JPZFTAQMOATKEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC2(C1)CCCCCC2
ACDLabs 12.01C1C2(CCCCC1)CCCN(C(C)=O)C2
CACTVS 3.385CC(=O)N1CCCC2(CCCCCC2)C1
Name:1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
ZINC: ZINC000095403671
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).