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BioLiP

PDB CCD ID: P1K
Number of entries in BioLiP: 4
Chemical formula: C6 H11 B F3 N4 O7 P S
InChI: InChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18)
InChIKey: VRNTWRQJSAWSEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7B(Cn1cc(nn1)CNS(=O)(=O)CC(F)(F)F)(O)OP(=O)(O)O
Name:phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
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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