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BioLiP

PDB CCD ID: AD5
Number of entries in BioLiP: 5
Chemical formula: C21 H27 N7 O
InChI: InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
ACDLabs 10.04n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
Name:N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
Reversine
ChEMBL: CHEMBL188343
DrugBank: DB07340
ZINC: ZINC000003620786
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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