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BioLiP

PDB CCD ID: FE6
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Br Cl F N5
InChI: InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)
InChIKey: UKBISIPKUKNJKU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)F)Cn2c3c(cn2)c(nc(n3)N)Cl
Name:1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBL: CHEMBL5266569
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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