SEQ2FUN

BioLiP

PDB CCD ID: 75X
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N5 O2
InChI: InChI=1S/C19H23N5O2/c1-11-13(8-5-9-14(11)25)16-21-15-17(22-16)23-19(20)24-18(15)26-10-12-6-3-2-4-7-12/h5,8-9,12,25H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)
InChIKey: GTQOUNMUULYWFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(O)cccc1c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
OpenEye OEToolkits 1.7.6Cc1c(cccc1O)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
ACDLabs 12.01n2c(OCC1CCCCC1)c4c(nc2N)nc(c3cccc(O)c3C)n4
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol
ChEMBL: CHEMBL3110223
ZINC: ZINC000103255608
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).