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BioLiP

PDB CCD ID: L9K
Number of entries in BioLiP: 0
Chemical formula: C21 H17 N5 O3 S
InChI: InChI=1S/C21H17N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-10,12-13H,11H2,1H3,(H,22,23)
InChIKey: ZCKREKXDGMDDHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4c3cco4)n5c2nnc5
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4occc34)n5cnnc25
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)C2=CN/C(=N\Cc3cccc4c3cco4)/n5c2nnc5
Name:(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
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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