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BioLiP

PDB CCD ID: 8MF
Number of entries in BioLiP: 1
Chemical formula: C13 H9 Br Cl N5 O2
InChI: InChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)
InChIKey: BIABSXPPEYWVER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
OpenEye OEToolkits 2.0.6c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl
Name:1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBL: CHEMBL4068596
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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