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BioLiP

PDB CCD ID: VAV
Number of entries in BioLiP: 1
Chemical formula: C5 H5 B F3 N2 O2
InChI: InChI=1S/C5H5BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12H,1H3
InChIKey: UDAOUUNFYISEGU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1[B](O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7B(=O)(c1cc(nn1C)C(F)(F)F)O
Name:[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron
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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