data_IJT
# 
_chem_comp.id                                    IJT 
_chem_comp.name                                  "2-methyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        330.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJT 
_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        5SF9 
_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 
IJT C11 C1  C 0 1 N N N N N N -54.180 78.483 -12.453 -2.130 0.853  2.885  C11 IJT 1  
IJT O12 O1  O 0 1 N N N N N N -55.899 76.324 -12.044 -0.847 -0.138 0.571  O12 IJT 2  
IJT C13 C2  C 0 1 N N N N N N -56.651 75.228 -11.561 -0.199 -0.639 -0.600 C13 IJT 3  
IJT C16 C3  C 0 1 Y N N N N N -59.017 76.467 -9.020  3.185  -1.710 0.269  C16 IJT 4  
IJT C17 C4  C 0 1 Y N N N N N -58.534 75.237 -8.532  3.391  -0.434 -0.150 C17 IJT 5  
IJT C19 C5  C 0 1 N N N N N N -58.401 77.852 -11.014 1.154  -3.195 0.498  C19 IJT 6  
IJT C20 C6  C 0 1 Y N N N N N -58.847 74.573 -7.303  4.696  0.268  -0.213 C20 IJT 7  
IJT C21 C7  C 0 1 Y N N N N N -58.308 73.328 -7.057  4.763  1.584  -0.666 C21 IJT 8  
IJT C22 C8  C 0 1 Y N N N N N -58.603 72.634 -5.885  5.980  2.231  -0.721 C22 IJT 9  
IJT C23 C9  C 0 1 Y N N N N N -59.458 73.183 -4.960  7.133  1.577  -0.328 C23 IJT 10 
IJT C24 C10 C 0 1 Y N N N N N -60.000 74.442 -5.224  7.074  0.270  0.122  C24 IJT 11 
IJT C25 C11 C 0 1 Y N N N N N -59.700 75.152 -6.378  5.861  -0.386 0.187  C25 IJT 12 
IJT C1  C12 C 0 1 Y N N N N N -53.059 73.834 -16.689 -6.181 0.036  -1.960 C1  IJT 13 
IJT C2  C13 C 0 1 Y N N N N N -52.187 74.926 -16.904 -6.867 0.524  -0.850 C2  IJT 14 
IJT C3  C14 C 0 1 Y N N N N N -52.222 76.041 -16.127 -6.216 0.782  0.318  C3  IJT 15 
IJT C4  C15 C 0 1 Y N N N N N -53.989 73.837 -15.693 -4.840 -0.197 -1.907 C4  IJT 16 
IJT C5  C16 C 0 1 Y N N N N N -54.076 74.974 -14.832 -4.134 0.062  -0.721 C5  IJT 17 
IJT C6  C17 C 0 1 Y N N N N N -53.164 76.085 -15.059 -4.832 0.553  0.410  C6  IJT 18 
IJT N7  N1  N 0 1 Y N N N N N -53.176 77.226 -14.279 -4.167 0.798  1.545  N7  IJT 19 
IJT C8  C18 C 0 1 Y N N N N N -54.089 77.278 -13.325 -2.876 0.576  1.606  C8  IJT 20 
IJT C9  C19 C 0 1 Y N N N N N -55.013 76.114 -13.092 -2.182 0.084  0.488  C9  IJT 21 
IJT N10 N2  N 0 1 Y N N N N N -55.016 74.969 -13.798 -2.816 -0.158 -0.641 N10 IJT 22 
IJT C14 C20 C 0 1 Y N N N N N -57.536 75.528 -10.435 1.271  -0.822 -0.321 C14 IJT 23 
IJT N15 N3  N 0 1 Y N N N N N -58.336 76.686 -10.219 1.844  -1.948 0.158  N15 IJT 24 
IJT N18 N4  N 0 1 Y N N N N N -57.655 74.654 -9.427  2.194  0.081  -0.500 N18 IJT 25 
IJT H1  H1  H 0 1 N N N N N N -53.413 79.212 -12.753 -2.130 -0.042 3.507  H1  IJT 26 
IJT H2  H2  H 0 1 N N N N N N -55.177 78.936 -12.556 -1.103 1.135  2.654  H2  IJT 27 
IJT H3  H3  H 0 1 N N N N N N -54.017 78.190 -11.405 -2.618 1.667  3.422  H3  IJT 28 
IJT H4  H4  H 0 1 N N N N N N -57.269 74.848 -12.388 -0.638 -1.597 -0.877 H4  IJT 29 
IJT H5  H5  H 0 1 N N N N N N -55.946 74.446 -11.241 -0.328 0.070  -1.418 H5  IJT 30 
IJT H6  H6  H 0 1 N N N N N N -59.758 77.106 -8.563  3.937  -2.403 0.618  H6  IJT 31 
IJT H7  H7  H 0 1 N N N N N N -59.117 78.559 -10.571 1.122  -3.843 -0.379 H7  IJT 32 
IJT H8  H8  H 0 1 N N N N N N -57.406 78.319 -11.061 1.689  -3.699 1.303  H8  IJT 33 
IJT H9  H9  H 0 1 N N N N N N -58.730 77.585 -12.029 0.138  -2.972 0.822  H9  IJT 34 
IJT H10 H10 H 0 1 N N N N N N -57.646 72.883 -7.785  3.863  2.096  -0.973 H10 IJT 35 
IJT H11 H11 H 0 1 N N N N N N -58.160 71.666 -5.704  6.032  3.251  -1.072 H11 IJT 36 
IJT H12 H12 H 0 1 N N N N N N -59.705 72.654 -4.051  8.084  2.087  -0.373 H12 IJT 37 
IJT H13 H13 H 0 1 N N N N N N -60.677 74.879 -4.505  7.977  -0.237 0.428  H13 IJT 38 
IJT H14 H14 H 0 1 N N N N N N -60.121 76.131 -6.551  5.815  -1.404 0.543  H14 IJT 39 
IJT H15 H15 H 0 1 N N N N N N -52.986 72.971 -17.334 -6.720 -0.165 -2.873 H15 IJT 40 
IJT H16 H16 H 0 1 N N N N N N -51.471 74.873 -17.711 -7.930 0.701  -0.917 H16 IJT 41 
IJT H17 H17 H 0 1 N N N N N N -51.555 76.870 -16.314 -6.761 1.160  1.170  H17 IJT 42 
IJT H18 H18 H 0 1 N N N N N N -54.650 72.994 -15.557 -4.322 -0.581 -2.774 H18 IJT 43 
# 
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 
IJT C2  C1  DOUB Y N 1  
IJT C2  C3  SING Y N 2  
IJT C1  C4  SING Y N 3  
IJT C3  C6  DOUB Y N 4  
IJT C4  C5  DOUB Y N 5  
IJT C6  C5  SING Y N 6  
IJT C6  N7  SING Y N 7  
IJT C5  N10 SING Y N 8  
IJT N7  C8  DOUB Y N 9  
IJT N10 C9  DOUB Y N 10 
IJT C8  C9  SING Y N 11 
IJT C8  C11 SING N N 12 
IJT C9  O12 SING N N 13 
IJT O12 C13 SING N N 14 
IJT C13 C14 SING N N 15 
IJT C19 N15 SING N N 16 
IJT C14 N15 SING Y N 17 
IJT C14 N18 DOUB Y N 18 
IJT N15 C16 SING Y N 19 
IJT N18 C17 SING Y N 20 
IJT C16 C17 DOUB Y N 21 
IJT C17 C20 SING N N 22 
IJT C20 C21 DOUB Y N 23 
IJT C20 C25 SING Y N 24 
IJT C21 C22 SING Y N 25 
IJT C25 C24 DOUB Y N 26 
IJT C22 C23 DOUB Y N 27 
IJT C24 C23 SING Y N 28 
IJT C11 H1  SING N N 29 
IJT C11 H2  SING N N 30 
IJT C11 H3  SING N N 31 
IJT C13 H4  SING N N 32 
IJT C13 H5  SING N N 33 
IJT C16 H6  SING N N 34 
IJT C19 H7  SING N N 35 
IJT C19 H8  SING N N 36 
IJT C19 H9  SING N N 37 
IJT C21 H10 SING N N 38 
IJT C22 H11 SING N N 39 
IJT C23 H12 SING N N 40 
IJT C24 H13 SING N N 41 
IJT C25 H14 SING N N 42 
IJT C1  H15 SING N N 43 
IJT C2  H16 SING N N 44 
IJT C3  H17 SING N N 45 
IJT C4  H18 SING N N 46 
# 
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 
IJT SMILES           ACDLabs              14.52   "Cn1cc(nc1COc1nc2ccccc2nc1C)c1ccccc1"                                                                                 
IJT InChI            InChI                1.06    "InChI=1S/C20H18N4O/c1-14-20(23-17-11-7-6-10-16(17)21-14)25-13-19-22-18(12-24(19)2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3" 
IJT InChIKey         InChI                1.06    QFGQHYLQNKASJG-UHFFFAOYSA-N                                                                                           
IJT SMILES_CANONICAL CACTVS               3.385   "Cn1cc(nc1COc2nc3ccccc3nc2C)c4ccccc4"                                                                                 
IJT SMILES           CACTVS               3.385   "Cn1cc(nc1COc2nc3ccccc3nc2C)c4ccccc4"                                                                                 
IJT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(nc2ccccc2n1)OCc3nc(cn3C)c4ccccc4"                                                                               
IJT SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(nc2ccccc2n1)OCc3nc(cn3C)c4ccccc4"                                                                               
# 
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 
IJT "SYSTEMATIC NAME" ACDLabs              14.52   "2-methyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline" 
IJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-3-[(1-methyl-4-phenyl-imidazol-2-yl)methoxy]quinoxaline"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IJT "Create component"   2022-01-26 RCSB 
IJT "Initial release"    2022-10-12 RCSB 
IJT "Other modification" 2025-07-25 RCSB 
# 
