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BioLiP

PDB CCD ID: LWN
Number of entries in BioLiP: 1
Chemical formula: C15 H14 F2 N6 O2
InChI: InChI=1S/C15H14F2N6O2/c1-23-14-9(6-19-23)13(18-7-12(24)25-2)21-15(22-14)20-8-3-4-10(16)11(17)5-8/h3-6H,7H2,1-2H3,(H2,18,20,21,22)
InChIKey: IIDIQDPMMHWKNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)c(nc(n2)Nc3ccc(c(c3)F)F)NCC(=O)OC
CACTVS 3.385COC(=O)CNc1nc(Nc2ccc(F)c(F)c2)nc3n(C)ncc13
Name:methyl 2-[[6-[[3,4-bis(fluoranyl)phenyl]amino]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanoate
ChEMBL: CHEMBL3988766
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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