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BioLiP

PDB CCD ID: 4QE
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O
InChI: InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24)
InChIKey: DJXADPDNJXCWOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1c2[nH]c3c(n2)c(nc(n3)N)OCC4CCCCC4
ACDLabs 12.01n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4
CACTVS 3.385Cc1ccccc1c2[nH]c3nc(N)nc(OCC4CCCCC4)c3n2
Name:6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
ChEMBL: CHEMBL3110221
ZINC: ZINC000103255604
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).
  • 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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