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BioLiP

PDB CCD ID: SZI
Number of entries in BioLiP: 2
Chemical formula: C17 H14 B F6 N2 O3 S
InChI: InChI=1S/C17H14BF6N2O3S/c19-16(20,21)11-6-5-10(12(7-11)17(22,23)24)8-26-14-4-2-1-3-13(14)25-15(26)30-9-18(27,28)29/h1-7,27-29H,8-9H2
InChIKey: KHOQXIARLAATHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O
Name:[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)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).
  • 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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