SEQ2FUN

BioLiP

PDB CCD ID: AJR
Number of entries in BioLiP: 4
Chemical formula: C20 H28 N6 O3
InChI: InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
OpenEye OEToolkits 2.0.6CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC)N(CCO)CCO
ACDLabs 12.01n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
Name:2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
ChEMBL: CHEMBL80713
ZINC: ZINC000001487345
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).