SEQ2FUN

BioLiP

PDB CCD ID: KX1
Number of entries in BioLiP: 1
Chemical formula: C20 H30 N4
InChI: InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3
CACTVS 3.352N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3
Name:4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
ChEMBL: CHEMBL1084403
ZINC: ZINC000038216728
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).