data_A1H2Z
# 
_chem_comp.id                                    A1H2Z 
_chem_comp.name                                  "(1~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-01-24 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        391.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2Z 
_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        8RS6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H2Z C2  C1  C 0 1 N N N N N N 2.134  8.227  12.388 -0.463 0.941  -0.582 C2  A1H2Z 1  
A1H2Z C4  C2  C 0 1 N N N N N N 4.137  9.169  11.295 1.714  1.706  -0.741 C4  A1H2Z 2  
A1H2Z C5  C3  C 0 1 N N N N N N 4.102  10.578 11.404 2.227  1.056  0.401  C5  A1H2Z 3  
A1H2Z C11 C4  C 0 1 N N N N N N 4.479  13.269 10.008 5.613  0.238  0.774  C11 A1H2Z 4  
A1H2Z C12 C5  C 0 1 Y N N N N N 3.979  12.669 8.724  5.089  -1.040 0.171  C12 A1H2Z 5  
A1H2Z C15 C6  C 0 1 Y N N N N N 3.084  11.526 6.352  4.128  -3.385 -0.936 C15 A1H2Z 6  
A1H2Z C16 C7  C 0 1 Y N N N N N 2.342  11.379 7.524  4.142  -2.222 -1.684 C16 A1H2Z 7  
A1H2Z C17 C8  C 0 1 Y N N N N N 2.787  11.949 8.711  4.622  -1.050 -1.130 C17 A1H2Z 8  
A1H2Z C19 C9  C 0 1 Y N N N N N 0.271  6.718  13.167 -2.666 0.051  -0.466 C19 A1H2Z 9  
A1H2Z C21 C10 C 0 1 Y N N N N N -1.557 7.079  14.758 -4.931 -0.416 0.167  C21 A1H2Z 10 
A1H2Z C23 C11 C 0 1 Y N N N N N -1.592 5.150  13.295 -3.203 -2.007 0.643  C23 A1H2Z 11 
A1H2Z C24 C12 C 0 1 Y N N N N N -0.380 5.542  12.738 -2.269 -1.170 0.064  C24 A1H2Z 12 
A1H2Z O1  O1  O 0 1 N N N N N N 1.708  9.275  12.820 -0.169 0.316  0.423  O1  A1H2Z 13 
A1H2Z N3  N1  N 0 1 N N N N N N 3.288  8.210  11.707 0.464  1.663  -1.214 N3  A1H2Z 14 
A1H2Z N6  N2  N 1 1 N N N N N N 5.178  10.993 10.765 3.493  1.410  0.438  N6  A1H2Z 15 
A1H2Z N7  N3  N 0 1 N N N N N N 5.801  9.969  10.314 3.736  2.183  -0.557 N7  A1H2Z 16 
A1H2Z O8  O2  O 0 1 N N N N N N 5.259  8.927  10.596 2.761  2.382  -1.246 O8  A1H2Z 17 
A1H2Z C9  C13 C 0 1 N N R N N N 5.613  12.385 10.544 4.465  0.990  1.450  C9  A1H2Z 18 
A1H2Z C10 C14 C 0 1 N N N N N N 6.093  12.998 11.839 5.018  2.223  2.169  C10 A1H2Z 19 
A1H2Z C13 C15 C 0 1 Y N N N N N 4.733  12.810 7.561  5.080  -2.204 0.917  C13 A1H2Z 20 
A1H2Z C14 C16 C 0 1 Y N N N N N 4.282  12.242 6.372  4.600  -3.376 0.364  C14 A1H2Z 21 
A1H2Z N18 N4  N 0 1 N N N N N N 1.508  7.018  12.536 -1.723 0.898  -1.058 N18 A1H2Z 22 
A1H2Z C20 C17 C 0 1 Y N N N N N -0.337 7.478  14.191 -4.002 0.426  -0.413 C20 A1H2Z 23 
A1H2Z C22 C18 C 0 1 Y N N N N N -2.172 5.910  14.308 -4.532 -1.630 0.694  C22 A1H2Z 24 
A1H2Z C25 C19 C 0 1 N N N N N N -2.254 7.860  15.853 -6.381 -0.010 0.225  C25 A1H2Z 25 
A1H2Z F26 F1  F 0 1 N N N N N N -3.469 8.351  15.365 -6.980 -0.577 1.355  F26 A1H2Z 26 
A1H2Z F27 F2  F 0 1 N N N N N N -2.512 7.003  16.927 -6.473 1.384  0.299  F27 A1H2Z 27 
A1H2Z F28 F3  F 0 1 N N N N N N -1.502 8.941  16.309 -7.038 -0.460 -0.926 F28 A1H2Z 28 
A1H2Z H1  H1  H 0 1 N N N N N N 3.357  11.182 11.901 1.699  0.413  1.090  H1  A1H2Z 29 
A1H2Z H2  H2  H 0 1 N N N N N N 4.856  14.285 9.821  6.379  0.004  1.512  H2  A1H2Z 30 
A1H2Z H3  H3  H 0 1 N N N N N N 3.661  13.311 10.742 6.043  0.860  -0.011 H3  A1H2Z 31 
A1H2Z H4  H4  H 0 1 N N N N N N 2.732  11.086 5.430  3.753  -4.300 -1.368 H4  A1H2Z 32 
A1H2Z H5  H5  H 0 1 N N N N N N 1.418  10.820 7.509  3.773  -2.229 -2.699 H5  A1H2Z 33 
A1H2Z H6  H6  H 0 1 N N N N N N 2.212  11.834 9.618  4.633  -0.142 -1.715 H6  A1H2Z 34 
A1H2Z H7  H7  H 0 1 N N N N N N -2.084 4.256  12.942 -2.895 -2.956 1.056  H7  A1H2Z 35 
A1H2Z H8  H8  H 0 1 N N N N N N 0.070  4.937  11.965 -1.230 -1.464 0.024  H8  A1H2Z 36 
A1H2Z H10 H10 H 0 1 N N N N N N 6.439  12.397 9.818  3.978  0.336  2.174  H10 A1H2Z 37 
A1H2Z H11 H11 H 0 1 N N N N N N 6.909  12.388 12.254 5.505  2.877  1.445  H11 A1H2Z 38 
A1H2Z H12 H12 H 0 1 N N N N N N 6.458  14.018 11.649 4.200  2.759  2.651  H12 A1H2Z 39 
A1H2Z H13 H13 H 0 1 N N N N N N 5.261  13.034 12.558 5.741  1.911  2.921  H13 A1H2Z 40 
A1H2Z H14 H14 H 0 1 N N N N N N 5.664  13.358 7.581  5.449  -2.197 1.932  H14 A1H2Z 41 
A1H2Z H15 H15 H 0 1 N N N N N N 4.859  12.355 5.466  4.590  -4.284 0.948  H15 A1H2Z 42 
A1H2Z H16 H16 H 0 1 N N N N N N 1.990  6.235  12.144 -1.977 1.454  -1.811 H16 A1H2Z 43 
A1H2Z H17 H17 H 0 1 N N N N N N 0.144  8.379  14.542 -4.314 1.374  -0.825 H17 A1H2Z 44 
A1H2Z H18 H18 H 0 1 N N N N N N -3.105 5.592  14.749 -5.261 -2.286 1.148  H18 A1H2Z 45 
A1H2Z H9  H9  H 0 1 N N N N N N 6.724  9.963  10.698 4.607  2.572  -0.734 H9  A1H2Z 46 
# 
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 
A1H2Z C15 C14 DOUB Y N 1  
A1H2Z C15 C16 SING Y N 2  
A1H2Z C14 C13 SING Y N 3  
A1H2Z C16 C17 DOUB Y N 4  
A1H2Z C13 C12 DOUB Y N 5  
A1H2Z C17 C12 SING Y N 6  
A1H2Z C12 C11 SING N N 7  
A1H2Z C11 C9  SING N N 8  
A1H2Z N7  O8  SING N N 9  
A1H2Z N7  N6  SING N N 10 
A1H2Z C9  N6  SING N N 11 
A1H2Z C9  C10 SING N N 12 
A1H2Z O8  C4  SING N N 13 
A1H2Z N6  C5  DOUB N N 14 
A1H2Z C4  C5  SING N N 15 
A1H2Z C4  N3  DOUB N N 16 
A1H2Z N3  C2  SING N N 17 
A1H2Z C2  N18 SING N N 18 
A1H2Z C2  O1  DOUB N N 19 
A1H2Z N18 C19 SING N N 20 
A1H2Z C24 C19 DOUB Y N 21 
A1H2Z C24 C23 SING Y N 22 
A1H2Z C19 C20 SING Y N 23 
A1H2Z C23 C22 DOUB Y N 24 
A1H2Z C20 C21 DOUB Y N 25 
A1H2Z C22 C21 SING Y N 26 
A1H2Z C21 C25 SING N N 27 
A1H2Z F26 C25 SING N N 28 
A1H2Z C25 F28 SING N N 29 
A1H2Z C25 F27 SING N N 30 
A1H2Z C5  H1  SING N N 31 
A1H2Z C11 H2  SING N N 32 
A1H2Z C11 H3  SING N N 33 
A1H2Z C15 H4  SING N N 34 
A1H2Z C16 H5  SING N N 35 
A1H2Z C17 H6  SING N N 36 
A1H2Z C23 H7  SING N N 37 
A1H2Z C24 H8  SING N N 38 
A1H2Z C9  H10 SING N N 39 
A1H2Z C10 H11 SING N N 40 
A1H2Z C10 H12 SING N N 41 
A1H2Z C10 H13 SING N N 42 
A1H2Z C13 H14 SING N N 43 
A1H2Z C14 H15 SING N N 44 
A1H2Z N18 H16 SING N N 45 
A1H2Z C20 H17 SING N N 46 
A1H2Z C22 H18 SING N N 47 
A1H2Z N7  H9  SING N N 48 
# 
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 
A1H2Z InChI            InChI                1.06  "InChI=1S/C19H17F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/p+1/t13-/m1/s1" 
A1H2Z InChIKey         InChI                1.06  PGKQTFPLIZHIIO-CYBMUJFWSA-O                                                                                                                                       
A1H2Z SMILES_CANONICAL CACTVS               3.385 "C[C@H](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F"                                                                                                        
A1H2Z SMILES           CACTVS               3.385 "C[CH](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F"                                                                                                         
A1H2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](Cc1ccccc1)[N+]2=C/C(=N\C(=O)Nc3cccc(c3)C(F)(F)F)/ON2"                                                                                                     
A1H2Z SMILES           "OpenEye OEToolkits" 2.0.7 "CC(Cc1ccccc1)[N+]2=CC(=NC(=O)Nc3cccc(c3)C(F)(F)F)ON2"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H2Z 
_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~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H2Z "Create component" 2024-01-24 PDBE 
A1H2Z "Initial release"  2025-11-05 RCSB 
# 
