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BioLiP Library

PDB CCD ID: 7XS
Number of entries in BioLiP: 4
Chemical formula: C20 H25 N5 O2
InChI: InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKey: DGEVGQKNMPFAGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
OpenEye OEToolkits 2.0.6CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C
CACTVS 3.385COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
Name:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
ChEMBL: CHEMBL4095252
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)(download the PDF file).
  • 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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