SEQ2FUN

BioLiP

PDB CCD ID: CNX
Number of entries in BioLiP: 4
Chemical formula: C7 H13 N
InChI: InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
InChIKey: SDAXRHHPNYTELL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#CCCCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCC#N
Name:heptanenitrile;
1-cyanohexane
ChEMBL: CHEMBL1231869
ZINC: ZINC000001577185
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).