data_XXQ
# 
_chem_comp.id                                    XXQ 
_chem_comp.name                                  "(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F3 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-14 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        421.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXQ 
_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        8FH5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
XXQ F3   F1  F 0 1 N N N N N N 0.205  -6.961 7.333  -6.567 -0.088 -1.421 F3   XXQ 1  
XXQ C19  C1  C 0 1 N N N N N N 0.322  -7.072 8.631  -5.582 -0.828 -0.759 C19  XXQ 2  
XXQ F1   F2  F 0 1 N N N N N N -0.807 -6.367 8.989  -6.121 -1.387 0.404  F1   XXQ 3  
XXQ F2   F3  F 0 1 N N N N N N 0.159  -8.297 9.014  -5.123 -1.849 -1.598 F2   XXQ 4  
XXQ C15  C2  C 0 1 Y N N N N N 1.535  -6.417 9.190  -4.433 0.077  -0.395 C15  XXQ 5  
XXQ C16  C3  C 0 1 Y N N N N N 2.540  -6.025 8.317  -3.352 -0.436 0.256  C16  XXQ 6  
XXQ C12  C4  C 0 1 Y N N N N N 3.614  -5.282 8.835  -2.268 0.395  0.605  C12  XXQ 7  
XXQ N3   N1  N 0 1 Y N N N N N 4.691  -4.811 8.077  -1.121 0.091  1.241  N3   XXQ 8  
XXQ C14  C5  C 0 1 Y N N N N N 1.607  -6.082 10.546 -4.486 1.422  -0.732 C14  XXQ 9  
XXQ C13  C6  C 0 1 Y N N N N N 2.668  -5.382 11.073 -3.442 2.257  -0.404 C13  XXQ 10 
XXQ C11  C7  C 0 1 Y N N N N N 3.688  -5.001 10.213 -2.331 1.752  0.267  C11  XXQ 11 
XXQ S1   S1  S 0 1 Y N N N N N 5.102  -4.048 10.498 -0.849 2.521  0.826  S1   XXQ 12 
XXQ C10  C8  C 0 1 Y N N N N N 5.581  -4.240 8.824  -0.282 1.034  1.443  C10  XXQ 13 
XXQ C9   C9  C 0 1 N N N N N N 6.853  -3.603 8.306  1.043  0.856  2.139  C9   XXQ 14 
XXQ N1   N2  N 0 1 N N N N N N 7.372  -2.700 9.332  2.073  0.524  1.151  N1   XXQ 15 
XXQ C1   C10 C 0 1 N N N N N N 8.266  -3.147 10.281 2.765  1.521  0.563  C1   XXQ 16 
XXQ O1   O1  O 0 1 N N N N N N 8.713  -4.291 10.230 2.541  2.684  0.847  O1   XXQ 17 
XXQ N2   N3  N 0 1 N N N N N N 6.827  -1.456 9.254  2.316  -0.816 0.847  N2   XXQ 18 
XXQ C4   C11 C 0 1 N N N N N N 7.133  -0.587 10.163 3.212  -1.188 -0.017 C4   XXQ 19 
XXQ C17  C12 C 0 1 N N N N N N 6.455  0.756  9.986  3.423  -2.654 -0.298 C17  XXQ 20 
XXQ C18  C13 C 0 1 N N N N N N 5.215  0.922  10.845 2.477  -3.468 0.546  C18  XXQ 21 
XXQ O3   O2  O 0 1 N N N N N N 4.690  -0.110 11.358 2.487  -4.808 0.462  O3   XXQ 22 
XXQ O2   O3  O 0 1 N N N N N N 4.771  2.051  11.006 1.711  -2.916 1.299  O2   XXQ 23 
XXQ C3   C14 C 0 1 Y N N N N N 8.002  -0.908 11.266 4.016  -0.187 -0.718 C3   XXQ 24 
XXQ N4   N4  N 0 1 Y N N N N N 8.231  0.020  12.269 4.942  -0.532 -1.610 N4   XXQ 25 
XXQ C7   C15 C 0 1 Y N N N N N 9.058  -0.338 13.245 5.641  0.406  -2.216 C7   XXQ 26 
XXQ C6   C16 C 0 1 Y N N N N N 9.667  -1.604 13.262 5.420  1.752  -1.932 C6   XXQ 27 
XXQ N5   N5  N 0 1 Y N N N N N 9.452  -2.522 12.349 4.508  2.110  -1.052 N5   XXQ 28 
XXQ C2   C17 C 0 1 Y N N N N N 8.573  -2.198 11.340 3.797  1.178  -0.428 C2   XXQ 29 
XXQ H16  H1  H 0 1 N N N N N N 2.498  -6.284 7.269  -3.325 -1.486 0.507  H16  XXQ 30 
XXQ H14  H2  H 0 1 N N N N N N 0.803  -6.383 11.201 -5.348 1.814  -1.253 H14  XXQ 31 
XXQ H13  H3  H 0 1 N N N N N N 2.706  -5.137 12.124 -3.484 3.304  -0.667 H13  XXQ 32 
XXQ H91  H4  H 0 1 N N N N N N 7.597  -4.384 8.088  1.314  1.781  2.649  H91  XXQ 33 
XXQ H92  H5  H 0 1 N N N N N N 6.637  -3.036 7.388  0.965  0.049  2.868  H92  XXQ 34 
XXQ H171 H6  H 0 0 N N N N N N 7.172  1.547  10.252 3.232  -2.852 -1.353 H171 XXQ 35 
XXQ H172 H7  H 0 0 N N N N N N 6.165  0.864  8.930  4.451  -2.925 -0.058 H172 XXQ 36 
XXQ H1   H8  H 0 1 N N N N N N 3.927  0.141  11.865 1.862  -5.288 1.023  H1   XXQ 37 
XXQ H7   H9  H 0 1 N N N N N N 9.267  0.359  14.043 6.393  0.129  -2.940 H7   XXQ 38 
XXQ H6   H10 H 0 1 N N N N N N 10.348 -1.834 14.068 6.002  2.508  -2.437 H6   XXQ 39 
# 
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 
XXQ F3  C19  SING N N 1  
XXQ N3  C10  DOUB Y N 2  
XXQ N3  C12  SING Y N 3  
XXQ C9  C10  SING N N 4  
XXQ C9  N1   SING N N 5  
XXQ C16 C12  DOUB Y N 6  
XXQ C16 C15  SING Y N 7  
XXQ C19 F1   SING N N 8  
XXQ C19 F2   SING N N 9  
XXQ C19 C15  SING N N 10 
XXQ C10 S1   SING Y N 11 
XXQ C12 C11  SING Y N 12 
XXQ C15 C14  DOUB Y N 13 
XXQ N2  N1   SING N N 14 
XXQ N2  C4   DOUB N N 15 
XXQ N1  C1   SING N N 16 
XXQ C17 C4   SING N N 17 
XXQ C17 C18  SING N N 18 
XXQ C4  C3   SING N N 19 
XXQ C11 S1   SING Y N 20 
XXQ C11 C13  DOUB Y N 21 
XXQ O1  C1   DOUB N N 22 
XXQ C1  C2   SING N N 23 
XXQ C14 C13  SING Y N 24 
XXQ C18 O2   DOUB N N 25 
XXQ C18 O3   SING N N 26 
XXQ C3  C2   DOUB Y N 27 
XXQ C3  N4   SING Y N 28 
XXQ C2  N5   SING Y N 29 
XXQ N4  C7   DOUB Y N 30 
XXQ N5  C6   DOUB Y N 31 
XXQ C7  C6   SING Y N 32 
XXQ C16 H16  SING N N 33 
XXQ C14 H14  SING N N 34 
XXQ C13 H13  SING N N 35 
XXQ C9  H91  SING N N 36 
XXQ C9  H92  SING N N 37 
XXQ C17 H171 SING N N 38 
XXQ C17 H172 SING N N 39 
XXQ O3  H1   SING N N 40 
XXQ C7  H7   SING N N 41 
XXQ C6  H6   SING N N 42 
# 
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 
XXQ SMILES           ACDLabs              12.01 "O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2nccnc21"                                                                                   
XXQ InChI            InChI                1.06  "InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)" 
XXQ InChIKey         InChI                1.06  YRGPAXAVTDMKDK-UHFFFAOYSA-N                                                                                                              
XXQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14"                                                                                   
XXQ SMILES           CACTVS               3.385 "OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14"                                                                                   
XXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O"                                                                               
XXQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O"                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
XXQ "SYSTEMATIC NAME" ACDLabs              12.01 "(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid"   
XXQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-oxidanylidene-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XXQ "Create component" 2022-12-14 RCSB 
XXQ "Initial release"  2023-12-20 RCSB 
# 
