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BioLiP

PDB CCD ID: A1IE9
Number of entries in BioLiP: 1
Chemical formula: C18 H20 F N5 O3 S
InChI: InChI=1S/C18H20FN5O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,21,22,23,24)
InChIKey: QWYVXDRSMMAVGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3)S(=O)(=O)F
Name:4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride
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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