SEQ2FUN

BioLiP

PDB CCD ID: GWS
Number of entries in BioLiP: 3
Chemical formula: C13 H18 N2 O
InChI: InChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)
InChIKey: SIURWXONEBYXJD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CC1CCCCC1)Nc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)CC2CCCCC2
Name:2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
ZINC: ZINC000000780041
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).