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BioLiP

PDB CCD ID: 6JS
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N5 O3
InChI: InChI=1S/C20H15N5O3/c1-26-15-7-6-12(14-4-2-8-27-14)10-13(15)23-19-17-18(16-5-3-9-28-16)24-25-20(17)22-11-21-19/h2-11H,1H3,(H2,21,22,23,24,25)
InChIKey: ZKGQOANFVSVQMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5occc5
OpenEye OEToolkits 2.0.4COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4ccco4)c5ccco5
ACDLabs 12.01c12nnc(c1c(ncn2)Nc3cc(ccc3OC)c4occc4)c5ccco5
Name:3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ZINC: ZINC000584904996
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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