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BioLiP

PDB CCD ID: 5XJ
Number of entries in BioLiP: 2
Chemical formula: C18 H16 F2 N8 O2 S
InChI: InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKey: DFMZBEXLPWVTSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F
OpenEye OEToolkits 2.0.4CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F
Name:6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine
ChEMBL: CHEMBL3798256
ZINC: ZINC000584905181
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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