SEQ2FUN

BioLiP

PDB CCD ID: A1CUE
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O
InChI: InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
InChIKey: ANLQHFYDQPMDJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C1CCN(CC1)C(=O)CC#N
ACDLabs 14.52
CACTVS 3.385		O=C(CC#N)N1CCCCC1
Name:3-oxo-3-(piperidin-1-yl)propanenitrile
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).