SEQ2FUN

BioLiP

PDB CCD ID: JX9
Number of entries in BioLiP: 4
Chemical formula: C12 H17 N5
InChI: InChI=1S/C12H17N5/c1-17(9-5-3-2-4-6-9)12-10-11(14-7-13-10)15-8-16-12/h7-9H,2-6H2,1H3,(H,13,14,15,16)
InChIKey: OZPJIMVEOOWKCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(c1ncnc2nc[NH]c12)C1CCCCC1
OpenEye OEToolkits 2.0.7CN(c1c2c(nc[nH]2)ncn1)C3CCCCC3
CACTVS 3.385CN(C1CCCCC1)c2ncnc3nc[nH]c23
Name:N-cyclohexyl-N-methyl-7H-purin-6-amine
ChEMBL: CHEMBL4928131
ZINC: ZINC000004225170
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).