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BioLiP

PDB CCD ID: AU5
Number of entries in BioLiP: 2
Chemical formula: C24 H32 N6 O3
InChI: InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKey: YUKWVHPTFRQHMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5
Name:9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE
ChEMBL: CHEMBL2140523
ZINC: ZINC000073096242
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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