data_SZI
# 
_chem_comp.id                                    SZI 
_chem_comp.name                                  "[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 B F6 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-20 
_chem_comp.pdbx_modified_date                    2024-07-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        451.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SZI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8C0P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SZI O2  O1  O 0 1 N N N N N N 18.833 -1.883 -2.963  3.242  2.026  -0.562 O2  SZI 1  
SZI C10 C1  C 0 1 Y N N N N N 16.449 -3.585 -6.627  2.236  -0.322 0.658  C10 SZI 2  
SZI C11 C2  C 0 1 Y N N N N N 20.676 -6.864 -6.089  -3.248 -0.005 0.156  C11 SZI 3  
SZI C12 C3  C 0 1 Y N N N N N 19.768 -7.755 -5.537  -2.928 0.809  -0.914 C12 SZI 4  
SZI O1  O2  O 0 1 N N N N N N 17.565 0.169  -4.060  2.301  3.614  0.693  O1  SZI 5  
SZI C01 C4  C 0 1 Y N N N N N 14.795 -4.282 -7.926  3.204  -1.368 -0.994 C01 SZI 6  
SZI N01 N1  N 0 1 Y N N N N N 15.027 -3.519 -6.619  3.305  -0.349 -0.101 N01 SZI 7  
SZI S01 S1  S 0 1 N N N N N N 17.519 -2.858 -5.361  1.942  0.836  1.952  S01 SZI 8  
SZI C02 C5  C 0 1 Y N N N N N 13.614 -4.618 -8.546  4.039  -1.838 -2.011 C02 SZI 9  
SZI N02 N2  N 0 1 Y N N N N N 16.898 -4.248 -7.662  1.381  -1.323 0.290  N02 SZI 10 
SZI C03 C6  C 0 1 Y N N N N N 13.665 -5.333 -9.740  3.651  -2.921 -2.768 C03 SZI 11 
SZI C04 C7  C 0 1 Y N N N N N 14.895 -5.711 -10.287 2.438  -3.549 -2.529 C04 SZI 12 
SZI C05 C8  C 0 1 Y N N N N N 16.073 -5.368 -9.624  1.598  -3.090 -1.536 C05 SZI 13 
SZI C06 C9  C 0 1 Y N N N N N 16.008 -4.655 -8.440  1.973  -2.002 -0.762 C06 SZI 14 
SZI C07 C10 C 0 1 N N N N N N 18.326 -4.458 -7.923  0.082  -1.622 0.897  C07 SZI 15 
SZI C08 C11 C 0 1 Y N N N N N 18.868 -5.617 -7.077  -0.980 -0.765 0.258  C08 SZI 16 
SZI C09 C12 C 0 1 Y N N N N N 20.241 -5.792 -6.868  -2.274 -0.791 0.743  C09 SZI 17 
SZI C13 C13 C 0 1 Y N N N N N 18.417 -7.583 -5.762  -1.635 0.831  -1.403 C13 SZI 18 
SZI C14 C14 C 0 1 Y N N N N N 17.969 -6.522 -6.526  -0.662 0.041  -0.820 C14 SZI 19 
SZI C15 C15 C 0 1 N N N N N N 21.277 -4.816 -7.448  -2.623 -1.678 1.910  C15 SZI 20 
SZI C16 C16 C 0 1 N N N N N N 20.275 -8.932 -4.700  -3.988 1.672  -1.548 C16 SZI 21 
SZI C17 C17 C 0 1 N N N N N N 16.330 -2.189 -4.170  3.457  1.821  1.843  C17 SZI 22 
SZI B   B1  B 0 1 N N N N N N 17.317 -1.254 -3.248  3.378  2.781  0.569  B   SZI 23 
SZI F01 F1  F 0 1 N N N N N N 21.019 -4.552 -8.767  -2.267 -2.999 1.615  F01 SZI 24 
SZI F02 F2  F 0 1 N N N N N N 21.255 -3.638 -6.730  -1.927 -1.250 3.046  F02 SZI 25 
SZI F03 F3  F 0 1 N N N N N N 22.540 -5.381 -7.357  -3.999 -1.609 2.153  F03 SZI 26 
SZI F17 F4  F 0 1 N N N N N N 21.192 -8.477 -3.802  -5.235 1.051  -1.417 F17 SZI 27 
SZI F18 F5  F 0 1 N N N N N N 19.243 -9.533 -4.007  -4.019 2.917  -0.912 F18 SZI 28 
SZI F19 F6  F 0 1 N N N N N N 20.860 -9.844 -5.532  -3.695 1.848  -2.905 F19 SZI 29 
SZI H1  H1  H 0 1 N N N N N N 19.331 -1.279 -2.425  2.449  1.472  -0.573 H1  SZI 30 
SZI H2  H2  H 0 1 N N N N N N 21.733 -7.002 -5.914  -4.259 -0.022 0.538  H2  SZI 31 
SZI H3  H3  H 0 1 N N N N N N 18.134 0.731  -3.548  2.190  4.227  -0.046 H3  SZI 32 
SZI H4  H4  H 0 1 N N N N N N 12.666 -4.333 -8.115  4.985  -1.353 -2.203 H4  SZI 33 
SZI H5  H5  H 0 1 N N N N N N 12.749 -5.597 -10.247 4.297  -3.284 -3.554 H5  SZI 34 
SZI H6  H6  H 0 1 N N N N N N 14.932 -6.263 -11.214 2.146  -4.397 -3.131 H6  SZI 35 
SZI H7  H7  H 0 1 N N N N N N 17.030 -5.657 -10.032 0.654  -3.583 -1.355 H7  SZI 36 
SZI H8  H8  H 0 1 N N N N N N 18.468 -4.692 -8.988  -0.158 -2.674 0.742  H8  SZI 37 
SZI H9  H9  H 0 1 N N N N N N 18.878 -3.540 -7.673  0.123  -1.413 1.966  H9  SZI 38 
SZI H10 H10 H 0 1 N N N N N N 17.708 -8.280 -5.340  -1.385 1.467  -2.239 H10 SZI 39 
SZI H11 H11 H 0 1 N N N N N N 16.910 -6.395 -6.696  0.349  0.062  -1.199 H11 SZI 40 
SZI H12 H12 H 0 1 N N N N N N 15.552 -1.590 -4.666  3.566  2.422  2.745  H12 SZI 41 
SZI H13 H13 H 0 1 N N N N N N 15.857 -2.986 -3.578  4.316  1.157  1.744  H13 SZI 42 
SZI O3  O3  O 0 1 N Y N N N N 16.548 -0.909 -1.825  4.522  3.524  0.487  O3  SZI 43 
SZI H15 H15 H 0 1 N N N N N N 17.111 -0.368 -1.284  4.682  4.086  1.258  H15 SZI 44 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
SZI C04 C03 DOUB Y N 1  
SZI C04 C05 SING Y N 2  
SZI C03 C02 SING Y N 3  
SZI C05 C06 DOUB Y N 4  
SZI F01 C15 SING N N 5  
SZI C02 C01 DOUB Y N 6  
SZI C06 C01 SING Y N 7  
SZI C06 N02 SING Y N 8  
SZI C01 N01 SING Y N 9  
SZI C07 N02 SING N N 10 
SZI C07 C08 SING N N 11 
SZI N02 C10 SING Y N 12 
SZI C15 F03 SING N N 13 
SZI C15 C09 SING N N 14 
SZI C15 F02 SING N N 15 
SZI C08 C09 DOUB Y N 16 
SZI C08 C14 SING Y N 17 
SZI C09 C11 SING Y N 18 
SZI C10 N01 DOUB Y N 19 
SZI C10 S01 SING N N 20 
SZI C14 C13 DOUB Y N 21 
SZI C11 C12 DOUB Y N 22 
SZI C13 C12 SING Y N 23 
SZI C12 C16 SING N N 24 
SZI F19 C16 SING N N 25 
SZI S01 C17 SING N N 26 
SZI C16 F18 SING N N 27 
SZI C16 F17 SING N N 28 
SZI C17 B   SING N N 29 
SZI O1  B   SING N N 30 
SZI B   O2  SING N N 31 
SZI O2  H1  SING N N 32 
SZI C11 H2  SING N N 33 
SZI O1  H3  SING N N 34 
SZI C02 H4  SING N N 35 
SZI C03 H5  SING N N 36 
SZI C04 H6  SING N N 37 
SZI C05 H7  SING N N 38 
SZI C07 H8  SING N N 39 
SZI C07 H9  SING N N 40 
SZI C13 H10 SING N N 41 
SZI C14 H11 SING N N 42 
SZI C17 H12 SING N N 43 
SZI C17 H13 SING N N 44 
SZI B   O3  SING N N 45 
SZI O3  H15 SING N N 46 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
SZI InChI            InChI                1.06  "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" 
SZI InChIKey         InChI                1.06  KHOQXIARLAATHE-UHFFFAOYSA-N                                                                                                            
SZI SMILES_CANONICAL CACTVS               3.385 "O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F"                                                                                 
SZI SMILES           CACTVS               3.385 "O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F"                                                                                 
SZI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O"                                                                                 
SZI SMILES           "OpenEye OEToolkits" 2.0.7 "B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           SZI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-tris(oxidanyl)boron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SZI "Create component" 2022-12-20 PDBE 
SZI "Initial release"  2024-07-10 RCSB 
# 
