data_OQU
# 
_chem_comp.id                                    OQU 
_chem_comp.name                                  "4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 Br F3 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-18 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        351.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQU 
_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        8B1W 
_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 
OQU C4  C1  C  0 1 N N N N N N 6.411 -2.780 -12.172 0.429  0.449  -1.141 C4  OQU 1  
OQU C5  C2  C  0 1 Y N N N N N 6.726 -2.464 -13.562 -1.029 0.309  -1.313 C5  OQU 2  
OQU C6  C3  C  0 1 Y N N N N N 5.902 -1.618 -14.296 -1.591 0.348  -2.591 C6  OQU 3  
OQU C7  C4  C  0 1 Y N N N N N 6.214 -1.305 -15.612 -2.956 0.217  -2.745 C7  OQU 4  
OQU C8  C5  C  0 1 Y N N N N N 7.348 -1.825 -16.208 -3.768 0.046  -1.638 C8  OQU 5  
OQU C9  C6  C  0 1 Y N N N N N 8.167 -2.668 -15.481 -3.217 0.006  -0.368 C9  OQU 6  
OQU C10 C7  C  0 1 Y N N N N N 7.877 -2.977 -14.162 -1.853 0.131  -0.199 C10 OQU 7  
OQU N1  N1  N  0 1 Y N N N N N 4.126 -2.866 -8.292  4.430  0.082  0.402  N1  OQU 8  
OQU N2  N2  N  0 1 Y N N N N N 4.900 -4.021 -8.406  4.308  1.358  0.499  N2  OQU 9  
OQU C3  C8  C  0 1 Y N N N N N 5.367 -4.042 -9.633  3.044  1.696  0.389  C3  OQU 10 
OQU N3  N3  N  0 1 Y N N N N N 4.956 -2.936 -10.353 2.334  0.539  0.211  N3  OQU 11 
OQU F1  F1  F  0 1 N N N N N N 4.286 -0.093 -10.241 4.105  -2.674 0.473  F1  OQU 12 
OQU C1  C9  C  0 1 N N N N N N 3.465 -0.995 -9.748  2.984  -1.942 0.068  C1  OQU 13 
OQU F2  F2  F  0 1 N N N N N N 2.499 -1.159 -10.628 2.704  -2.222 -1.274 F2  OQU 14 
OQU F3  F3  F  0 1 N N N N N N 2.920 -0.464 -8.663  1.885  -2.296 0.858  F3  OQU 15 
OQU C2  C10 C  0 1 Y N N N N N 4.158 -2.271 -9.456  3.262  -0.469 0.226  C2  OQU 16 
OQU S1  S1  S  0 1 N N N N N N 6.427 -5.245 -10.285 2.386  3.329  0.458  S1  OQU 17 
OQU N4  N4  N  0 1 N N N N N N 5.252 -2.585 -11.684 0.948  0.412  0.048  N4  OQU 18 
OQU BR1 BR1 BR 0 0 N N N N N N 9.735 -3.382 -16.314 -4.337 -0.227 1.138  BR1 OQU 19 
OQU H1  H1  H  0 1 N N N N N N 7.184 -3.191 -11.540 1.065  0.577  -2.004 H1  OQU 20 
OQU H2  H2  H  0 1 N N N N N N 5.015 -1.203 -13.840 -0.959 0.482  -3.456 H2  OQU 21 
OQU H3  H3  H  0 1 N N N N N N 5.566 -0.650 -16.175 -3.392 0.247  -3.733 H3  OQU 22 
OQU H4  H4  H  0 1 N N N N N N 7.591 -1.575 -17.230 -4.835 -0.056 -1.765 H4  OQU 23 
OQU H5  H5  H  0 1 N N N N N N 8.542 -3.615 -13.598 -1.425 0.100  0.792  H5  OQU 24 
OQU H6  H6  H  0 1 N N N N N N 6.593 -6.039 -9.269  2.445  3.675  -0.908 H6  OQU 25 
# 
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 
OQU BR1 C9  SING N N 1  
OQU C8  C7  DOUB Y N 2  
OQU C8  C9  SING Y N 3  
OQU C7  C6  SING Y N 4  
OQU C9  C10 DOUB Y N 5  
OQU C6  C5  DOUB Y N 6  
OQU C10 C5  SING Y N 7  
OQU C5  C4  SING N N 8  
OQU C4  N4  DOUB N E 9  
OQU N4  N3  SING N N 10 
OQU F2  C1  SING N N 11 
OQU N3  C3  SING Y N 12 
OQU N3  C2  SING Y N 13 
OQU S1  C3  SING N N 14 
OQU F1  C1  SING N N 15 
OQU C1  C2  SING N N 16 
OQU C1  F3  SING N N 17 
OQU C3  N2  DOUB Y N 18 
OQU C2  N1  DOUB Y N 19 
OQU N2  N1  SING Y N 20 
OQU C4  H1  SING N N 21 
OQU C6  H2  SING N N 22 
OQU C7  H3  SING N N 23 
OQU C8  H4  SING N N 24 
OQU C10 H5  SING N N 25 
OQU S1  H6  SING N N 26 
# 
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 
OQU InChI            InChI                1.06    "InChI=1S/C10H6BrF3N4S/c11-7-3-1-2-6(4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5+" 
OQU InChIKey         InChI                1.06    VLJIPDZUVTZJIE-PJQLUOCWSA-N                                                                          
OQU SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1nnc(S)n1/N=C/c2cccc(Br)c2"                                                                
OQU SMILES           CACTVS               3.385   "FC(F)(F)c1nnc(S)n1N=Cc2cccc(Br)c2"                                                                  
OQU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Br)/C=N/n2c(nnc2S)C(F)(F)F"                                                              
OQU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Br)C=Nn2c(nnc2S)C(F)(F)F"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           OQU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OQU "Create component" 2022-09-18 PDBE 
OQU "Initial release"  2023-12-27 RCSB 
# 
