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BioLiP

PDB CCD ID: 73K
Number of entries in BioLiP: 3
Chemical formula: C17 H15 N5 O3 S
InChI: InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
InChIKey: DYIRSNMPIZZNBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4ccco4
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
Name:N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBL: CHEMBL4065484
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)(download the PDF file).
  • 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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