data_IFY
# 
_chem_comp.id                                    IFY 
_chem_comp.name                                  "2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-25 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        328.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFY 
_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        5SEK 
_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.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 
IFY C11 C1  C 0 1 N N N 94.358 -7.533  12.976 -1.612 2.639  -0.158 C11 IFY 1  
IFY C13 C2  C 0 1 Y N N 92.558 -13.560 7.736  4.943  1.487  0.211  C13 IFY 2  
IFY C15 C3  C 0 1 Y N N 92.984 -14.546 5.567  7.299  1.272  -0.159 C15 IFY 3  
IFY C16 C4  C 0 1 Y N N 94.346 -14.330 5.760  7.157  -0.093 -0.328 C16 IFY 4  
IFY C17 C5  C 0 1 Y N N 94.813 -13.727 6.922  5.909  -0.675 -0.240 C17 IFY 5  
IFY C18 C6  C 0 1 Y N N 94.423 -12.706 9.145  3.450  -0.509 0.144  C18 IFY 6  
IFY C19 C7  C 0 1 Y N N 95.767 -12.381 9.461  3.164  -1.829 -0.004 C19 IFY 7  
IFY C21 C8  C 0 1 Y N N 94.389 -11.709 11.121 1.317  -0.728 0.415  C21 IFY 8  
IFY C23 C9  C 0 1 N N N 93.916 -11.105 12.408 -0.133 -0.405 0.668  C23 IFY 9  
IFY C24 C10 C 0 1 N N N 96.862 -11.219 11.400 1.048  -3.207 0.100  C24 IFY 10 
IFY C25 C11 C 0 1 N N N 92.937 -9.947  12.169 -0.825 -0.093 -0.661 C25 IFY 11 
IFY C1  C12 C 0 1 Y N N 89.984 -9.016  17.459 -6.736 -1.133 0.027  C1  IFY 12 
IFY C2  C13 C 0 1 Y N N 90.670 -7.841  17.834 -7.116 0.186  0.269  C2  IFY 13 
IFY C3  C14 C 0 1 Y N N 91.664 -7.324  17.040 -6.195 1.189  0.283  C3  IFY 14 
IFY C4  C15 C 0 1 Y N N 90.271 -9.655  16.282 -5.434 -1.456 -0.203 C4  IFY 15 
IFY C5  C16 C 0 1 Y N N 91.301 -9.153  15.428 -4.455 -0.448 -0.197 C5  IFY 16 
IFY C6  C17 C 0 1 Y N N 91.997 -7.961  15.816 -4.841 0.894  0.050  C6  IFY 17 
IFY N7  N1  N 0 1 Y N N 92.990 -7.439  15.010 -3.914 1.858  0.056  N7  IFY 18 
IFY C8  C18 C 0 1 Y N N 93.282 -8.073  13.879 -2.656 1.552  -0.166 C8  IFY 19 
IFY C9  C19 C 0 1 Y N N 92.569 -9.279  13.468 -2.275 0.231  -0.409 C9  IFY 20 
IFY N10 N2  N 0 1 Y N N 91.605 -9.790  14.222 -3.167 -0.733 -0.420 N10 IFY 21 
IFY C12 C20 C 0 1 Y N N 93.927 -13.338 7.932  4.793  0.113  0.036  C12 IFY 22 
IFY C14 C21 C 0 1 Y N N 92.095 -14.159 6.570  6.195  2.060  0.110  C14 IFY 23 
IFY N20 N3  N 0 1 Y N N 95.744 -11.754 10.703 1.814  -1.960 0.169  N20 IFY 24 
IFY N22 N4  N 0 1 Y N N 93.590 -12.265 10.178 2.293  0.135  0.400  N22 IFY 25 
IFY H1  H1  H 0 1 N N N 94.782 -6.619  13.416 -1.218 2.757  0.851  H1  IFY 26 
IFY H2  H2  H 0 1 N N N 95.151 -8.286  12.860 -0.802 2.370  -0.836 H2  IFY 27 
IFY H3  H3  H 0 1 N N N 93.927 -7.300  11.991 -2.062 3.577  -0.485 H3  IFY 28 
IFY H4  H4  H 0 1 N N N 91.854 -13.263 8.499  4.081  2.103  0.421  H4  IFY 29 
IFY H5  H5  H 0 1 N N N 92.623 -15.004 4.658  8.278  1.724  -0.229 H5  IFY 30 
IFY H6  H6  H 0 1 N N N 95.048 -14.635 4.998  8.024  -0.705 -0.530 H6  IFY 31 
IFY H7  H7  H 0 1 N N N 95.872 -13.557 7.046  5.798  -1.742 -0.373 H7  IFY 32 
IFY H8  H8  H 0 1 N N N 96.639 -12.581 8.855  3.867  -2.621 -0.217 H8  IFY 33 
IFY H9  H9  H 0 1 N N N 93.411 -11.882 13.001 -0.620 -1.259 1.138  H9  IFY 34 
IFY H10 H10 H 0 1 N N N 94.786 -10.726 12.965 -0.203 0.461  1.326  H10 IFY 35 
IFY H11 H11 H 0 1 N N N 96.527 -10.788 12.355 1.001  -3.659 1.091  H11 IFY 36 
IFY H12 H12 H 0 1 N N N 97.590 -12.020 11.594 0.039  -2.994 -0.251 H12 IFY 37 
IFY H13 H13 H 0 1 N N N 97.334 -10.435 10.789 1.536  -3.895 -0.591 H13 IFY 38 
IFY H14 H14 H 0 1 N N N 92.025 -10.338 11.694 -0.339 0.761  -1.132 H14 IFY 39 
IFY H15 H15 H 0 1 N N N 93.408 -9.208  11.505 -0.755 -0.959 -1.319 H15 IFY 40 
IFY H16 H16 H 0 1 N N N 89.221 -9.417  18.110 -7.485 -1.911 0.025  H16 IFY 41 
IFY H17 H17 H 0 1 N N N 90.410 -7.343  18.756 -8.156 0.416  0.448  H17 IFY 42 
IFY H18 H18 H 0 1 N N N 92.192 -6.433  17.347 -6.505 2.206  0.472  H18 IFY 43 
IFY H19 H19 H 0 1 N N N 89.719 -10.539 15.999 -5.155 -2.482 -0.389 H19 IFY 44 
IFY H20 H20 H 0 1 N N N 91.036 -14.326 6.439  6.312  3.126  0.242  H20 IFY 45 
# 
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 
IFY C1  C2  DOUB Y N 1  
IFY C1  C4  SING Y N 2  
IFY C2  C3  SING Y N 3  
IFY C3  C6  DOUB Y N 4  
IFY C4  C5  DOUB Y N 5  
IFY C5  C6  SING Y N 6  
IFY C5  N10 SING Y N 7  
IFY C6  N7  SING Y N 8  
IFY N7  C8  DOUB Y N 9  
IFY C8  C9  SING Y N 10 
IFY C8  C11 SING N N 11 
IFY C9  N10 DOUB Y N 12 
IFY C9  C25 SING N N 13 
IFY C12 C13 DOUB Y N 14 
IFY C12 C17 SING Y N 15 
IFY C12 C18 SING N N 16 
IFY C13 C14 SING Y N 17 
IFY C14 C15 DOUB Y N 18 
IFY C15 C16 SING Y N 19 
IFY C16 C17 DOUB Y N 20 
IFY C18 C19 DOUB Y N 21 
IFY C18 N22 SING Y N 22 
IFY C19 N20 SING Y N 23 
IFY N20 C21 SING Y N 24 
IFY N20 C24 SING N N 25 
IFY C21 N22 DOUB Y N 26 
IFY C21 C23 SING N N 27 
IFY C23 C25 SING N N 28 
IFY C11 H1  SING N N 29 
IFY C11 H2  SING N N 30 
IFY C11 H3  SING N N 31 
IFY C13 H4  SING N N 32 
IFY C15 H5  SING N N 33 
IFY C16 H6  SING N N 34 
IFY C17 H7  SING N N 35 
IFY C19 H8  SING N N 36 
IFY C23 H9  SING N N 37 
IFY C23 H10 SING N N 38 
IFY C24 H11 SING N N 39 
IFY C24 H12 SING N N 40 
IFY C24 H13 SING N N 41 
IFY C25 H14 SING N N 42 
IFY C25 H15 SING N N 43 
IFY C1  H16 SING N N 44 
IFY C2  H17 SING N N 45 
IFY C3  H18 SING N N 46 
IFY C4  H19 SING N N 47 
IFY C14 H20 SING N N 48 
# 
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 
IFY SMILES           ACDLabs              12.01 "Cn1cc(nc1CCc1nc2ccccc2nc1C)c1ccccc1"                                                                                      
IFY InChI            InChI                1.03  "InChI=1S/C21H20N4/c1-15-17(23-19-11-7-6-10-18(19)22-15)12-13-21-24-20(14-25(21)2)16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3" 
IFY InChIKey         InChI                1.03  UAOCQIAPVSVHRD-UHFFFAOYSA-N                                                                                                
IFY SMILES_CANONICAL CACTVS               3.385 "Cn1cc(nc1CCc2nc3ccccc3nc2C)c4ccccc4"                                                                                      
IFY SMILES           CACTVS               3.385 "Cn1cc(nc1CCc2nc3ccccc3nc2C)c4ccccc4"                                                                                      
IFY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2ccccc2n1)CCc3nc(cn3C)c4ccccc4"                                                                                    
IFY SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2ccccc2n1)CCc3nc(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 
IFY "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline" 
IFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-3-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]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 
IFY "Create component" 2022-01-25 RCSB 
IFY "Initial release"  2022-10-12 RCSB 
# 
