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BioLiP

PDB CCD ID: YLN
Number of entries in BioLiP: 2
Chemical formula: C10 H10 B F6 N4 O2
InChI: InChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1
InChIKey: XCHJAGXOPCFIKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7[B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)(O)O
Name:bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
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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