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BioLiP

PDB CCD ID: GZO
Number of entries in BioLiP: 4
Chemical formula: C20 H19 F N8 O2
InChI: InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
OpenEye OEToolkits 2.0.7CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
Name:methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
ChEMBL: CHEMBL2107834
DrugBank: DB08931
ZINC: ZINC000003819392
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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