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BioLiP

PDB CCD ID: YLZ
Number of entries in BioLiP: 2
Chemical formula: C8 H12 B F3 N2 O4
InChI: InChI=1S/C8H12BF3N2O4/c1-14-7(2-6(13-14)8(10,11)12)9(17)18-4-5(16)3-15/h2,5,15-17H,3-4H2,1H3
InChIKey: YSSTVIJJFZPQNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(O)OCC(CO)O
CACTVS 3.385Cn1nc(cc1B(O)OC[CH](O)CO)C(F)(F)F
CACTVS 3.385Cn1nc(cc1B(O)OC[C@H](O)CO)C(F)(F)F
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(O)OC[C@@H](CO)O
Name:[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]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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