SEQ2FUN

BioLiP

PDB CCD ID: CJ9
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N5
InChI: InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)
InChIKey: KEJKDPAZBYTTRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(nc(nc1N2CCCCC2)N)NC3CC3
CACTVS 3.385Nc1nc(NC2CC2)cc(n1)N3CCCCC3
Name:N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
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).