data_A1CA9
# 
_chem_comp.id                                    A1CA9 
_chem_comp.name                                  "N-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-05 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        256.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA9 
_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        9OGV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CA9 C10 C1  C 0 1 Y N N N N N 12.624 69.940 144.885 -5.272 -0.881 0.002  C10 A1CA9 1  
A1CA9 C01 C2  C 0 1 Y N N N N N 7.444  72.033 143.387 0.633  -0.134 -0.002 C01 A1CA9 2  
A1CA9 C02 C3  C 0 1 Y N N N N N 7.338  72.334 142.032 1.572  0.884  0.001  C02 A1CA9 3  
A1CA9 C03 C4  C 0 1 Y N N N N N 6.204  72.994 141.516 2.939  0.565  0.001  C03 A1CA9 4  
A1CA9 C04 C5  C 0 1 Y N N N N N 5.154  73.362 142.392 3.337  -0.797 -0.001 C04 A1CA9 5  
A1CA9 C05 C6  C 0 1 Y N N N N N 5.264  73.058 143.761 2.359  -1.808 -0.004 C05 A1CA9 6  
A1CA9 C06 C7  C 0 1 Y N N N N N 6.378  72.411 144.251 1.041  -1.480 0.002  C06 A1CA9 7  
A1CA9 C07 C8  C 0 1 Y N N N N N 3.994  74.259 140.650 5.535  -0.141 0.002  C07 A1CA9 8  
A1CA9 C08 C9  C 0 1 Y N N N N N 5.044  73.896 139.764 5.142  1.200  0.003  C08 A1CA9 9  
A1CA9 C09 C10 C 0 1 N N N N N N 8.625  71.345 143.933 -0.807 0.196  -0.003 C09 A1CA9 10 
A1CA9 C11 C11 C 0 1 Y N N N N N 11.118 71.202 143.936 -3.079 -0.482 -0.000 C11 A1CA9 11 
A1CA9 C12 C12 C 0 1 Y N N N N N 13.450 70.870 144.338 -5.357 0.451  0.004  C12 A1CA9 12 
A1CA9 N01 N1  N 0 1 Y N N N N N 4.034  74.007 141.927 4.640  -1.102 -0.001 N01 A1CA9 13 
A1CA9 N02 N2  N 0 1 Y N N N N N 6.117  73.283 140.171 3.870  1.526  0.003  N02 A1CA9 14 
A1CA9 N03 N3  N 0 1 N N N N N N 9.885  71.730 143.511 -1.725 -0.792 0.000  N03 A1CA9 15 
A1CA9 N04 N4  N 0 1 Y N N N N N 11.293 70.133 144.659 -4.040 -1.352 0.003  N04 A1CA9 16 
A1CA9 O01 O1  O 0 1 N N N N N N 8.515  70.454 144.764 -1.165 1.357  -0.006 O01 A1CA9 17 
A1CA9 S01 S1  S 0 1 Y N N N N N 12.551 72.057 143.489 -3.720 1.103  -0.001 S01 A1CA9 18 
A1CA9 H1  H1  H 0 1 N N N N N N 12.996 69.105 145.460 -6.142 -1.521 0.004  H1  A1CA9 19 
A1CA9 H2  H2  H 0 1 N N N N N N 8.140  72.057 141.363 1.254  1.916  0.002  H2  A1CA9 20 
A1CA9 H3  H3  H 0 1 N N N N N N 4.467  73.335 144.435 2.656  -2.846 -0.006 H3  A1CA9 21 
A1CA9 H4  H4  H 0 1 N N N N N N 6.443  72.188 145.306 0.297  -2.263 0.004  H4  A1CA9 22 
A1CA9 H5  H5  H 0 1 N N N N N N 3.128  74.764 140.248 6.586  -0.390 0.002  H5  A1CA9 23 
A1CA9 H6  H6  H 0 1 N N N N N N 4.948  74.137 138.716 5.892  1.977  0.004  H6  A1CA9 24 
A1CA9 H7  H7  H 0 1 N N N N N N 14.526 70.862 144.426 -6.270 1.029  0.007  H7  A1CA9 25 
A1CA9 H8  H8  H 0 1 N N N N N N 9.924  72.462 142.831 -1.439 -1.719 0.003  H8  A1CA9 26 
# 
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 
A1CA9 C08 N02 DOUB Y N 1  
A1CA9 C08 C07 SING Y N 2  
A1CA9 N02 C03 SING Y N 3  
A1CA9 C07 N01 DOUB Y N 4  
A1CA9 C03 C02 DOUB Y N 5  
A1CA9 C03 C04 SING Y N 6  
A1CA9 N01 C04 SING Y N 7  
A1CA9 C02 C01 SING Y N 8  
A1CA9 C04 C05 DOUB Y N 9  
A1CA9 C01 C09 SING N N 10 
A1CA9 C01 C06 DOUB Y N 11 
A1CA9 S01 C11 SING Y N 12 
A1CA9 S01 C12 SING Y N 13 
A1CA9 N03 C09 SING N N 14 
A1CA9 N03 C11 SING N N 15 
A1CA9 C05 C06 SING Y N 16 
A1CA9 C09 O01 DOUB N N 17 
A1CA9 C11 N04 DOUB Y N 18 
A1CA9 C12 C10 DOUB Y N 19 
A1CA9 N04 C10 SING Y N 20 
A1CA9 C10 H1  SING N N 21 
A1CA9 C02 H2  SING N N 22 
A1CA9 C05 H3  SING N N 23 
A1CA9 C06 H4  SING N N 24 
A1CA9 C07 H5  SING N N 25 
A1CA9 C08 H6  SING N N 26 
A1CA9 C12 H7  SING N N 27 
A1CA9 N03 H8  SING N N 28 
# 
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 
A1CA9 SMILES           ACDLabs              14.52   "O=C(Nc1nccs1)c1cc2nccnc2cc1"                                                                
A1CA9 InChI            InChI                1.06    "InChI=1S/C12H8N4OS/c17-11(16-12-15-5-6-18-12)8-1-2-9-10(7-8)14-4-3-13-9/h1-7H,(H,15,16,17)" 
A1CA9 InChIKey         InChI                1.06    GKTOUDJRQSWCBO-UHFFFAOYSA-N                                                                  
A1CA9 SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1sccn1)c2ccc3nccnc3c2"                                                                
A1CA9 SMILES           CACTVS               3.385   "O=C(Nc1sccn1)c2ccc3nccnc3c2"                                                                
A1CA9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3nccs3)nccn2"                                                              
A1CA9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C(=O)Nc3nccs3)nccn2"                                                              
# 
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 
A1CA9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide"    
A1CA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CA9 "Create component" 2025-05-05 RCSB 
A1CA9 "Initial release"  2025-10-22 RCSB 
# 
