data_IFN
# 
_chem_comp.id                                    IFN 
_chem_comp.name                                  "5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Br N5 O4" 
_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                        522.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFN 
_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        5SEG 
_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 
IFN C10  C1  C  0 1 Y N N 26.206 53.014 -7.617  6.010  -2.417 -0.092 C10  IFN 1  
IFN C11  C2  C  0 1 Y N N 24.884 53.028 -7.194  5.882  -3.794 -0.274 C11  IFN 2  
IFN C13  C3  C  0 1 Y N N 26.862 54.389 -5.735  8.394  -2.665 0.055  C13  IFN 3  
IFN C15  C4  C  0 1 Y N N 27.226 53.643 -6.872  7.277  -1.855 0.073  C15  IFN 4  
IFN C17  C5  C  0 1 N N N 29.175 48.668 -12.540 0.847  2.876  0.156  C17  IFN 5  
IFN C20  C6  C  0 1 N N N 31.374 48.491 -13.403 0.928  5.277  0.564  C20  IFN 6  
IFN C21  C7  C  0 1 N N N 32.634 49.367 -13.720 1.686  6.274  1.461  C21  IFN 7  
IFN C23  C8  C  0 1 N N N 32.335 47.468 -12.725 1.261  6.237  -0.593 C23  IFN 8  
IFN C24  C9  C  0 1 N N N 25.097 48.233 -13.862 -1.439 -0.549 0.062  C24  IFN 9  
IFN C26  C10 C  0 1 N N N 24.906 47.119 -14.852 -2.892 -0.486 -0.157 C26  IFN 10 
IFN C27  C11 C  0 1 N N N 25.660 45.827 -14.796 -3.475 0.630  -0.811 C27  IFN 11 
IFN C28  C12 C  0 1 N N N 24.443 45.090 -16.709 -5.607 -0.338 -0.582 C28  IFN 12 
IFN C1   C13 C  0 1 Y N N 26.691 49.335 -12.255 0.725  0.404  -0.161 C1   IFN 13 
IFN C2   C14 C  0 1 Y N N 28.083 49.455 -11.861 1.501  1.561  0.045  C2   IFN 14 
IFN C3   C15 C  0 1 Y N N 28.571 50.235 -10.830 2.889  1.461  0.143  C3   IFN 15 
IFN C4   C16 C  0 1 Y N N 25.684 50.018 -11.527 1.332  -0.830 -0.267 C4   IFN 16 
IFN C5   C17 C  0 1 Y N N 26.203 50.822 -10.481 2.724  -0.933 -0.169 C5   IFN 17 
IFN C6   C18 C  0 1 Y N N 27.628 50.917 -10.146 3.499  0.226  0.038  C6   IFN 18 
IFN N7   N1  N  0 1 Y N N 27.771 51.752 -9.039  4.817  -0.198 0.090  N7   IFN 19 
IFN C8   C19 C  0 1 Y N N 26.471 52.176 -8.763  4.808  -1.554 -0.080 C8   IFN 20 
IFN N9   N2  N  0 1 Y N N 25.516 51.651 -9.561  3.576  -1.976 -0.231 N9   IFN 21 
IFN C12  C20 C  0 1 Y N N 25.532 54.440 -5.324  8.260  -4.030 -0.126 C12  IFN 22 
IFN C14  C21 C  0 1 Y N N 24.544 53.764 -6.050  7.007  -4.593 -0.290 C14  IFN 23 
IFN N16  N3  N  0 1 N N N 26.334 48.403 -13.293 -0.663 0.506  -0.254 N16  IFN 24 
IFN N18  N4  N  0 1 N N N 30.410 49.276 -12.722 1.578  3.968  0.453  N18  IFN 25 
IFN O19  O1  O  0 1 N N N 29.049 47.433 -12.838 -0.352 2.976  -0.019 O19  IFN 26 
IFN O22  O2  O  0 1 N N N 33.382 48.495 -12.831 1.401  7.242  0.432  O22  IFN 27 
IFN O25  O3  O  0 1 N N N 24.194 49.026 -13.638 -0.938 -1.554 0.530  O25  IFN 28 
IFN C29  C22 C  0 1 N N N 23.769 46.297 -16.777 -5.093 -1.428 0.044  C29  IFN 29 
IFN N30  N5  N  0 1 N N N 25.386 44.845 -15.779 -4.807 0.672  -1.003 N30  IFN 30 
IFN C31  C23 C  0 1 N N N 23.973 47.340 -15.807 -3.719 -1.523 0.269  C31  IFN 31 
IFN O32  O4  O  0 1 N N N 26.546 45.460 -13.977 -2.773 1.548  -1.197 O32  IFN 32 
IFN BR33 BR1 BR 0 0 N N N 22.593 46.590 -18.212 -6.242 -2.816 0.618  BR33 IFN 33 
IFN C34  C24 C  0 1 N N N 26.109 43.594 -15.740 -5.402 1.827  -1.679 C34  IFN 34 
IFN H1   H1  H  0 1 N N N 24.129 52.480 -7.738  4.904  -4.235 -0.402 H1   IFN 35 
IFN H2   H2  H  0 1 N N N 27.617 54.924 -5.179  9.375  -2.232 0.182  H2   IFN 36 
IFN H3   H3  H  0 1 N N N 28.261 53.554 -7.167  7.383  -0.790 0.214  H3   IFN 37 
IFN H4   H4  H  0 1 N N N 30.973 48.066 -14.335 -0.137 5.207  0.786  H4   IFN 38 
IFN H5   H5  H  0 1 N N N 32.959 49.340 -14.770 1.190  6.479  2.409  H5   IFN 39 
IFN H6   H6  H  0 1 N N N 32.563 50.412 -13.385 2.747  6.048  1.573  H6   IFN 40 
IFN H7   H7  H  0 1 N N N 32.062 47.193 -11.695 2.192  6.001  -1.108 H7   IFN 41 
IFN H8   H8  H  0 1 N N N 32.524 46.556 -13.310 0.429  6.412  -1.274 H8   IFN 42 
IFN H9   H9  H  0 1 N N N 24.205 44.318 -17.426 -6.672 -0.276 -0.750 H9   IFN 43 
IFN H10  H10 H  0 1 N N N 29.622 50.294 -10.591 3.486  2.348  0.301  H10  IFN 44 
IFN H11  H11 H  0 1 N N N 24.630 49.934 -11.747 0.734  -1.715 -0.424 H11  IFN 45 
IFN H12  H12 H  0 1 N N N 28.612 51.992 -8.554  5.598  0.362  0.221  H12  IFN 46 
IFN H14  H14 H  0 1 N N N 25.262 55.003 -4.443  9.138  -4.659 -0.140 H14  IFN 47 
IFN H15  H15 H  0 1 N N N 23.514 53.810 -5.727  6.909  -5.659 -0.431 H15  IFN 48 
IFN H16  H16 H  0 1 N N N 27.067 47.816 -13.636 -1.070 1.337  -0.546 H16  IFN 49 
IFN H17  H17 H  0 1 N N N 30.605 50.201 -12.396 2.535  3.889  0.593  H17  IFN 50 
IFN H18  H18 H  0 1 N N N 23.406 48.259 -15.840 -3.303 -2.388 0.766  H18  IFN 51 
IFN H19  H19 H  0 1 N N N 25.776 42.951 -16.568 -5.433 1.644  -2.753 H19  IFN 52 
IFN H20  H20 H  0 1 N N N 27.187 43.790 -15.839 -6.415 1.984  -1.308 H20  IFN 53 
IFN H21  H21 H  0 1 N N N 25.915 43.088 -14.783 -4.800 2.714  -1.480 H21  IFN 54 
# 
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 
IFN C1  C2   DOUB Y N 1  
IFN C1  C4   SING Y N 2  
IFN C1  N16  SING N N 3  
IFN C2  C3   SING Y N 4  
IFN C2  C17  SING N N 5  
IFN C3  C6   DOUB Y N 6  
IFN C4  C5   DOUB Y N 7  
IFN C5  C6   SING Y N 8  
IFN C5  N9   SING Y N 9  
IFN C6  N7   SING Y N 10 
IFN N7  C8   SING Y N 11 
IFN C8  N9   DOUB Y N 12 
IFN C8  C10  SING N N 13 
IFN C10 C11  DOUB Y N 14 
IFN C10 C15  SING Y N 15 
IFN C11 C14  SING Y N 16 
IFN C12 C13  SING Y N 17 
IFN C12 C14  DOUB Y N 18 
IFN C13 C15  DOUB Y N 19 
IFN N16 C24  SING N N 20 
IFN C17 N18  SING N N 21 
IFN C17 O19  DOUB N N 22 
IFN N18 C20  SING N N 23 
IFN C20 C21  SING N N 24 
IFN C20 C23  SING N N 25 
IFN C21 O22  SING N N 26 
IFN O22 C23  SING N N 27 
IFN C24 O25  DOUB N N 28 
IFN C24 C26  SING N N 29 
IFN C26 C27  SING N N 30 
IFN C26 C31  DOUB N N 31 
IFN C27 N30  SING N N 32 
IFN C27 O32  DOUB N N 33 
IFN C28 C29  DOUB N N 34 
IFN C28 N30  SING N N 35 
IFN C29 C31  SING N N 36 
IFN C29 BR33 SING N N 37 
IFN N30 C34  SING N N 38 
IFN C11 H1   SING N N 39 
IFN C13 H2   SING N N 40 
IFN C15 H3   SING N N 41 
IFN C20 H4   SING N N 42 
IFN C21 H5   SING N N 43 
IFN C21 H6   SING N N 44 
IFN C23 H7   SING N N 45 
IFN C23 H8   SING N N 46 
IFN C28 H9   SING N N 47 
IFN C3  H10  SING N N 48 
IFN C4  H11  SING N N 49 
IFN N7  H12  SING N N 50 
IFN C12 H14  SING N N 51 
IFN C14 H15  SING N N 52 
IFN N16 H16  SING N N 53 
IFN N18 H17  SING N N 54 
IFN C31 H18  SING N N 55 
IFN C34 H19  SING N N 56 
IFN C34 H20  SING N N 57 
IFN C34 H21  SING N N 58 
# 
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 
IFN SMILES           ACDLabs              12.01 "O=C(NC1COC1)c1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1=O)c1ccccc1"                                                                                                                      
IFN InChI            InChI                1.03  "InChI=1S/C24H20BrN5O4/c1-30-10-14(25)7-17(24(30)33)23(32)29-18-9-20-19(8-16(18)22(31)26-15-11-34-12-15)27-21(28-20)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,26,31)(H,27,28)(H,29,32)" 
IFN InChIKey         InChI                1.03  WXPYFTHDDRZTRR-UHFFFAOYSA-N                                                                                                                                                            
IFN SMILES_CANONICAL CACTVS               3.385 "CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O"                                                                                                                      
IFN SMILES           CACTVS               3.385 "CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O"                                                                                                                      
IFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4COC4)[nH]c(n3)c5ccccc5)Br"                                                                                                                    
IFN SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4COC4)[nH]c(n3)c5ccccc5)Br"                                                                                                                    
# 
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 
IFN "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide"          
IFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[(5-bromanyl-1-methyl-2-oxidanylidene-pyridin-3-yl)carbonylamino]-~{N}-(oxetan-3-yl)-2-phenyl-3~{H}-benzimidazole-5-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 
IFN "Create component" 2022-01-25 RCSB 
IFN "Initial release"  2022-10-12 RCSB 
# 
