data_A1IQU
# 
_chem_comp.id                                    A1IQU 
_chem_comp.name                                  "~{N}-oxidanyl-4-(5~{H}-pyrrolo[1,2-a]quinoxalin-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        304.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQU 
_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        9GYP 
_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 
A1IQU O01  O1  O 0 1 N N N N N N 0.423  8.395 4.630  -7.019 -0.911 0.505  O01  A1IQU 1  
A1IQU N02  N1  N 0 1 N N N N N N 1.355  7.834 3.722  -5.603 -0.919 0.541  N02  A1IQU 2  
A1IQU C03  C1  C 0 1 N N N N N N 1.012  7.195 2.431  -4.905 -0.027 -0.190 C03  A1IQU 3  
A1IQU O04  O2  O 0 1 N N N N N N -0.083 7.117 1.967  -5.490 0.784  -0.880 O04  A1IQU 4  
A1IQU C05  C2  C 0 1 Y N N N N N 2.209  6.681 1.632  -3.426 -0.036 -0.151 C05  A1IQU 5  
A1IQU C06  C3  C 0 1 Y N N N N N 2.401  7.185 0.355  -2.754 -0.972 0.637  C06  A1IQU 6  
A1IQU C07  C4  C 0 1 Y N N N N N 3.506  6.763 -0.369 -1.377 -0.980 0.674  C07  A1IQU 7  
A1IQU C08  C5  C 0 1 Y N N N N N 4.393  5.795 0.140  -0.652 -0.052 -0.079 C08  A1IQU 8  
A1IQU C09  C6  C 0 1 Y N N N N N 4.218  5.350 1.449  -1.326 0.884  -0.869 C09  A1IQU 9  
A1IQU C10  C7  C 0 1 Y N N N N N 3.131  5.786 2.196  -2.703 0.888  -0.909 C10  A1IQU 10 
A1IQU C11  C8  C 0 1 Y N N N N N 5.532  5.496 -0.619 0.822  -0.060 -0.041 C11  A1IQU 11 
A1IQU N12  N2  N 0 1 Y N N N N N 6.672  5.524 0.121  1.497  -1.231 -0.182 N12  A1IQU 12 
A1IQU C13  C9  C 0 1 Y N N N N N 7.898  5.344 -0.463 2.883  -1.232 -0.145 C13  A1IQU 13 
A1IQU C14  C10 C 0 1 Y N N N N N 9.051  5.354 0.394  3.590  -2.419 -0.289 C14  A1IQU 14 
A1IQU C15  C11 C 0 1 Y N N N N N 10.280 5.184 -0.204 4.970  -2.407 -0.250 C15  A1IQU 15 
A1IQU C16  C12 C 0 1 Y N N N N N 10.427 5.002 -1.594 5.657  -1.217 -0.069 C16  A1IQU 16 
A1IQU C17  C13 C 0 1 Y N N N N N 9.288  4.994 -2.407 4.971  -0.030 0.076  C17  A1IQU 17 
A1IQU C18  C14 C 0 1 Y N N N N N 7.980  5.176 -1.831 3.576  -0.026 0.039  C18  A1IQU 18 
A1IQU N19  N3  N 1 1 Y N N N N N 6.798  5.168 -2.653 2.883  1.149  0.181  N19  A1IQU 19 
A1IQU C20  C15 C 0 1 Y N N N N N 6.639  5.025 -4.022 3.306  2.392  0.362  C20  A1IQU 20 
A1IQU C21  C16 C 0 1 Y N N N N N 5.262  5.093 -4.312 2.208  3.242  0.448  C21  A1IQU 21 
A1IQU C22  C17 C 0 1 Y N N N N N 4.587  5.307 -3.105 1.078  2.465  0.311  C22  A1IQU 22 
A1IQU C23  C18 C 0 1 Y N N N N N 5.597  5.346 -2.072 1.523  1.141  0.137  C23  A1IQU 23 
A1IQU H011 H1  H 0 0 N N N N N N -0.454 8.316 4.274  -7.430 -1.586 1.061  H011 A1IQU 24 
A1IQU H021 H2  H 0 0 N N N N N N 2.322  7.873 3.973  -5.136 -1.566 1.092  H021 A1IQU 25 
A1IQU H061 H3  H 0 0 N N N N N N 1.703  7.893 -0.068 -3.313 -1.689 1.219  H061 A1IQU 26 
A1IQU H071 H4  H 0 0 N N N N N N 3.690  7.186 -1.345 -0.857 -1.704 1.285  H071 A1IQU 27 
A1IQU H091 H5  H 0 0 N N N N N N 4.930  4.664 1.884  -0.767 1.602  -1.451 H091 A1IQU 28 
A1IQU H101 H6  H 0 0 N N N N N N 2.996  5.437 3.209  -3.224 1.608  -1.522 H101 A1IQU 29 
A1IQU H121 H7  H 0 0 N N N N N N 6.615  5.678 1.107  1.012  -2.061 -0.309 H121 A1IQU 30 
A1IQU H141 H8  H 0 0 N N N N N N 8.958  5.489 1.461  3.061  -3.349 -0.430 H141 A1IQU 31 
A1IQU H151 H9  H 0 0 N N N N N N 11.165 5.190 0.416  5.517  -3.331 -0.362 H151 A1IQU 32 
A1IQU H161 H10 H 0 0 N N N N N N 11.408 4.870 -2.027 6.737  -1.220 -0.040 H161 A1IQU 33 
A1IQU H171 H11 H 0 0 N N N N N N 9.390  4.851 -3.473 5.511  0.894  0.218  H171 A1IQU 34 
A1IQU H201 H12 H 0 0 N N N N N N 7.432  4.886 -4.741 4.339  2.697  0.431  H201 A1IQU 35 
A1IQU H211 H13 H 0 0 N N N N N N 4.810  4.997 -5.288 2.237  4.311  0.595  H211 A1IQU 36 
A1IQU H221 H14 H 0 0 N N N N N N 3.521  5.421 -2.972 0.053  2.806  0.331  H221 A1IQU 37 
# 
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 
A1IQU N02 O01  SING N N 1  
A1IQU C03 N02  SING N N 2  
A1IQU O04 C03  DOUB N N 3  
A1IQU C05 C03  SING N N 4  
A1IQU C06 C05  DOUB Y N 5  
A1IQU C07 C06  SING Y N 6  
A1IQU C08 C07  DOUB Y N 7  
A1IQU C10 C09  DOUB Y N 8  
A1IQU C09 C08  SING Y N 9  
A1IQU C11 C08  SING N N 10 
A1IQU N12 C11  SING Y N 11 
A1IQU C13 N12  SING Y N 12 
A1IQU C14 C13  DOUB Y N 13 
A1IQU C15 C14  SING Y N 14 
A1IQU C16 C15  DOUB Y N 15 
A1IQU C17 C16  SING Y N 16 
A1IQU C18 C17  DOUB Y N 17 
A1IQU N19 C18  SING Y N 18 
A1IQU C20 N19  DOUB Y N 19 
A1IQU C21 C20  SING Y N 20 
A1IQU C22 C21  DOUB Y N 21 
A1IQU C23 C22  SING Y N 22 
A1IQU C05 C10  SING Y N 23 
A1IQU C11 C23  DOUB Y N 24 
A1IQU C13 C18  SING Y N 25 
A1IQU N19 C23  SING Y N 26 
A1IQU O01 H011 SING N N 27 
A1IQU N02 H021 SING N N 28 
A1IQU C06 H061 SING N N 29 
A1IQU C07 H071 SING N N 30 
A1IQU C09 H091 SING N N 31 
A1IQU C10 H101 SING N N 32 
A1IQU N12 H121 SING N N 33 
A1IQU C14 H141 SING N N 34 
A1IQU C15 H151 SING N N 35 
A1IQU C16 H161 SING N N 36 
A1IQU C17 H171 SING N N 37 
A1IQU C20 H201 SING N N 38 
A1IQU C21 H211 SING N N 39 
A1IQU C22 H221 SING N N 40 
# 
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 
A1IQU InChI            InChI                1.06  "InChI=1S/C18H13N3O2/c22-18(20-23)13-9-7-12(8-10-13)17-16-6-3-11-21(16)15-5-2-1-4-14(15)19-17/h1-11H,(H2,19,20,22,23)/p+1" 
A1IQU InChIKey         InChI                1.06  UIYKYEMVZGDMRC-UHFFFAOYSA-O                                                                                                
A1IQU SMILES_CANONICAL CACTVS               3.385 "ONC(=O)c1ccc(cc1)c2[nH]c3ccccc3[n+]4cccc24"                                                                               
A1IQU SMILES           CACTVS               3.385 "ONC(=O)c1ccc(cc1)c2[nH]c3ccccc3[n+]4cccc24"                                                                               
A1IQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(c-3ccc[n+]23)c4ccc(cc4)C(=O)NO"                                                                          
A1IQU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[nH]c(c-3ccc[n+]23)c4ccc(cc4)C(=O)NO"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IQU 
_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        "~{N}-oxidanyl-4-(5~{H}-pyrrolo[1,2-a]quinoxalin-10-ium-4-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQU "Create component" 2024-10-02 PDBE 
A1IQU "Initial release"  2025-07-02 RCSB 
# 
