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BioLiP

PDB CCD ID: 7XO
Number of entries in BioLiP: 4
Chemical formula: C25 H30 N8
InChI: InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKey: BJQHKZQCLPRNHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5
CACTVS 3.385CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
Name:N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
ChEMBL: CHEMBL2178351
ZINC: ZINC000072318553
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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