data_A1D50
# 
_chem_comp.id                                    A1D50 
_chem_comp.name                                  "~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 Br N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-04 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        598.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D50 
_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        8Y44 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D50 N1  N1  N  0  1 N N N N N N 16.622 -5.953  10.972 6.252  1.102  -1.922 N1  A1D50 1  
A1D50 N3  N2  N  0  1 N N N N N N 21.859 -4.129  15.239 -0.389 -0.739 0.042  N3  A1D50 2  
A1D50 C4  C1  C  0  1 N N N N N N 19.336 -5.494  11.149 4.407  -0.042 -0.114 C4  A1D50 3  
A1D50 C5  C2  C  0  1 Y N N N N N 18.859 -6.810  10.897 5.687  -0.700 -0.417 C5  A1D50 4  
A1D50 C6  C3  C  0  1 Y N N N N N 19.717 -7.909  10.715 6.025  -1.915 0.186  C6  A1D50 5  
A1D50 C7  C4  C  0  1 Y N N N N N 19.213 -9.150  10.450 7.219  -2.511 -0.108 C7  A1D50 6  
A1D50 C8  C5  C  0  1 Y N N N N N 17.838 -9.345  10.361 8.092  -1.929 -1.018 C8  A1D50 7  
A1D50 C10 C6  C  0  1 N N N N N N 20.807 -5.204  11.309 3.447  -0.654 0.838  C10 A1D50 8  
A1D50 C13 C7  C  0  1 N N N N N N 24.724 -3.491  12.928 1.329  1.156  3.461  C13 A1D50 9  
A1D50 C15 C8  C  0  1 N N N N N N 24.178 -4.933  14.891 -0.311 1.167  1.577  C15 A1D50 10 
A1D50 C17 C9  C  0  1 Y N N N N N 21.416 -4.445  16.492 -1.745 -0.873 -0.228 C17 A1D50 11 
A1D50 C20 C10 C  0  1 Y N N N N N 20.596 -5.104  19.057 -4.457 -1.143 -0.766 C20 A1D50 12 
A1D50 C21 C11 C  0  1 Y N N N N N 20.093 -5.806  18.002 -3.828 0.052  -1.041 C21 A1D50 13 
A1D50 C22 C12 C  0  1 Y N N N N N 20.507 -5.505  16.701 -2.465 0.200  -0.774 C22 A1D50 14 
A1D50 C24 C13 C  0  1 N N N N N N 19.592 -8.265  14.237 -1.688 3.926  -0.939 C24 A1D50 15 
A1D50 C26 C14 C  0  1 N N N N N N 21.422 -9.571  15.732 -3.057 3.478  1.577  C26 A1D50 16 
A1D50 C1  C15 C  0  1 Y N N N N N 17.471 -7.027  10.803 6.575  -0.099 -1.327 C1  A1D50 17 
A1D50 C11 C16 C  0  1 N N S N N N 22.587 -4.820  12.951 1.242  -0.767 1.868  C11 A1D50 18 
A1D50 C12 C17 C  0  1 N N N N N N 23.280 -3.561  12.442 1.474  -0.361 3.325  C12 A1D50 19 
A1D50 C14 C18 C  0  1 N N N N N N 24.787 -3.617  14.430 -0.079 1.573  3.033  C14 A1D50 20 
A1D50 C16 C19 C  0  1 N N R N N N 22.718 -5.018  14.461 -0.166 -0.350 1.441  C16 A1D50 21 
A1D50 C18 C20 C  0  1 Y N N N N N 21.912 -3.747  17.613 -2.394 -2.073 0.037  C18 A1D50 22 
A1D50 C19 C21 C  0  1 Y N N N N N 21.494 -4.076  18.896 -3.741 -2.204 -0.232 C19 A1D50 23 
A1D50 C2  C22 C  0  1 N N N N N N 17.021 -4.684  11.230 5.092  1.726  -1.652 C2  A1D50 24 
A1D50 C23 C23 C  0  1 N N N N N N 19.899 -6.267  15.556 -1.786 1.477  -1.065 C23 A1D50 25 
A1D50 C25 C24 C  0  1 N N N N N N 19.414 -9.740  14.501 -1.406 4.712  0.347  C25 A1D50 26 
A1D50 C27 C25 C  0  1 N N N N N N 20.605 -8.523  16.449 -3.424 2.629  0.355  C27 A1D50 27 
A1D50 C3  C26 C  0  1 N N N N N N 18.445 -4.472  11.338 4.126  1.149  -0.719 C3  A1D50 28 
A1D50 C9  C27 C  0  1 Y N N N N N 16.964 -8.301  10.533 7.782  -0.729 -1.620 C9  A1D50 29 
A1D50 N2  N3  N  0  1 N N N N N N 21.186 -4.871  12.545 2.230  -0.104 1.013  N2  A1D50 30 
A1D50 N4  N4  N  1  1 N N N N N N 22.842 -2.649  17.485 -1.640 -3.212 0.607  N4  A1D50 31 
A1D50 N5  N5  N  0  1 N N N N N N 20.035 -7.596  15.463 -2.279 2.629  -0.570 N5  A1D50 32 
A1D50 O1  O1  O  0  1 N N N N N N 16.181 -3.771  11.386 4.842  2.789  -2.193 O1  A1D50 33 
A1D50 O2  O2  O  0  1 N N N N N N 21.599 -5.286  10.374 3.759  -1.651 1.459  O2  A1D50 34 
A1D50 O3  O3  O  0  1 N N N N N N 19.298 -5.625  14.703 -0.782 1.489  -1.750 O3  A1D50 35 
A1D50 O4  O4  O  0  1 N N N N N N 20.641 -10.375 14.847 -2.595 4.759  1.140  O4  A1D50 36 
A1D50 O5  O5  O  0  1 N N N N N N 23.351 -2.205  18.506 -2.187 -4.289 0.760  O5  A1D50 37 
A1D50 O6  O6  O  -1 1 N N N N N N 23.006 -2.154  16.380 -0.472 -3.071 0.923  O6  A1D50 38 
A1D50 BR1 BR1 BR 0  0 N N N N N N 20.047 -5.544  20.823 -6.302 -1.341 -1.128 BR1 A1D50 39 
A1D50 H1  H1  H  0  1 N N N N N N 15.639 -6.124  10.899 6.876  1.507  -2.545 H1  A1D50 40 
A1D50 H2  H2  H  0  1 N N N N N N 22.361 -3.269  15.331 0.042  -0.081 -0.590 H2  A1D50 41 
A1D50 H3  H3  H  0  1 N N N N N N 20.786 -7.770  10.786 5.345  -2.382 0.883  H3  A1D50 42 
A1D50 H4  H4  H  0  1 N N N N N N 19.884 -9.984  10.309 7.479  -3.449 0.359  H4  A1D50 43 
A1D50 H5  H5  H  0  1 N N N N N N 17.453 -10.332 10.154 9.033  -2.411 -1.240 H5  A1D50 44 
A1D50 H6  H6  H  0  1 N N N N N N 25.299 -4.311  12.472 1.494  1.445  4.499  H6  A1D50 45 
A1D50 H7  H7  H  0  1 N N N N N N 25.160 -2.527  12.628 2.063  1.649  2.825  H7  A1D50 46 
A1D50 H8  H8  H  0  1 N N N N N N 24.737 -5.768  14.444 -1.315 1.465  1.272  H8  A1D50 47 
A1D50 H9  H9  H  0  1 N N N N N N 24.238 -4.996  15.988 0.423  1.661  0.940  H9  A1D50 48 
A1D50 H10 H10 H  0  1 N N N N N N 19.375 -6.595  18.171 -4.389 0.874  -1.461 H10 A1D50 49 
A1D50 H11 H11 H  0  1 N N N N N N 20.346 -8.123  13.449 -2.386 4.483  -1.564 H11 A1D50 50 
A1D50 H12 H12 H  0  1 N N N N N N 18.634 -7.833  13.910 -0.757 3.764  -1.481 H12 A1D50 51 
A1D50 H13 H13 H  0  1 N N N N N N 21.888 -10.226 16.482 -3.937 3.605  2.209  H13 A1D50 52 
A1D50 H14 H14 H  0  1 N N N N N N 22.206 -9.066  15.148 -2.271 2.981  2.144  H14 A1D50 53 
A1D50 H15 H15 H  0  1 N N N N N N 23.097 -5.672  12.478 1.346  -1.848 1.771  H15 A1D50 54 
A1D50 H16 H16 H  0  1 N N N N N N 22.735 -2.679  12.808 2.477  -0.659 3.630  H16 A1D50 55 
A1D50 H17 H17 H  0  1 N N N N N N 23.272 -3.567  11.342 0.740  -0.855 3.961  H17 A1D50 56 
A1D50 H18 H18 H  0  1 N N N N N N 25.838 -3.575  14.751 -0.814 1.079  3.670  H18 A1D50 57 
A1D50 H19 H19 H  0  1 N N N N N N 24.231 -2.784  14.885 -0.183 2.654  3.130  H19 A1D50 58 
A1D50 H20 H20 H  0  1 N N N N N N 22.392 -6.048  14.668 -0.900 -0.844 2.077  H20 A1D50 59 
A1D50 H21 H21 H  0  1 N N N N N N 21.868 -3.534  19.752 -4.241 -3.139 -0.025 H21 A1D50 60 
A1D50 H22 H22 H  0  1 N N N N N N 18.702 -9.868  15.330 -0.613 4.219  0.909  H22 A1D50 61 
A1D50 H23 H23 H  0  1 N N N N N N 19.011 -10.216 13.595 -1.098 5.726  0.093  H23 A1D50 62 
A1D50 H24 H24 H  0  1 N N N N N N 21.250 -7.968  17.146 -3.641 1.608  0.669  H24 A1D50 63 
A1D50 H25 H25 H  0  1 N N N N N N 19.793 -9.009  17.009 -4.296 3.055  -0.140 H25 A1D50 64 
A1D50 H26 H26 H  0  1 N N N N N N 18.816 -3.485  11.573 3.194  1.656  -0.517 H26 A1D50 65 
A1D50 H27 H27 H  0  1 N N N N N N 15.898 -8.462  10.461 8.473  -0.278 -2.317 H27 A1D50 66 
A1D50 H28 H28 H  0  1 N N N N N N 20.482 -4.648  13.219 2.007  0.732  0.574  H28 A1D50 67 
# 
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 
A1D50 C8  C7  DOUB Y N 1  
A1D50 C8  C9  SING Y N 2  
A1D50 O2  C10 DOUB N N 3  
A1D50 C7  C6  SING Y N 4  
A1D50 C9  C1  DOUB Y N 5  
A1D50 C6  C5  DOUB Y N 6  
A1D50 C1  C5  SING Y N 7  
A1D50 C1  N1  SING N N 8  
A1D50 C5  C4  SING N N 9  
A1D50 N1  C2  SING N N 10 
A1D50 C4  C10 SING N N 11 
A1D50 C4  C3  DOUB N N 12 
A1D50 C2  C3  SING N N 13 
A1D50 C2  O1  DOUB N N 14 
A1D50 C10 N2  SING N N 15 
A1D50 C12 C13 SING N N 16 
A1D50 C12 C11 SING N N 17 
A1D50 N2  C11 SING N N 18 
A1D50 C13 C14 SING N N 19 
A1D50 C11 C16 SING N N 20 
A1D50 C24 C25 SING N N 21 
A1D50 C24 N5  SING N N 22 
A1D50 C14 C15 SING N N 23 
A1D50 C16 C15 SING N N 24 
A1D50 C16 N3  SING N N 25 
A1D50 C25 O4  SING N N 26 
A1D50 O3  C23 DOUB N N 27 
A1D50 O4  C26 SING N N 28 
A1D50 N3  C17 SING N N 29 
A1D50 N5  C23 SING N N 30 
A1D50 N5  C27 SING N N 31 
A1D50 C23 C22 SING N N 32 
A1D50 C26 C27 SING N N 33 
A1D50 O6  N4  SING N N 34 
A1D50 C17 C22 DOUB Y N 35 
A1D50 C17 C18 SING Y N 36 
A1D50 C22 C21 SING Y N 37 
A1D50 N4  C18 SING N N 38 
A1D50 N4  O5  DOUB N N 39 
A1D50 C18 C19 DOUB Y N 40 
A1D50 C21 C20 DOUB Y N 41 
A1D50 C19 C20 SING Y N 42 
A1D50 C20 BR1 SING N N 43 
A1D50 N1  H1  SING N N 44 
A1D50 N3  H2  SING N N 45 
A1D50 C6  H3  SING N N 46 
A1D50 C7  H4  SING N N 47 
A1D50 C8  H5  SING N N 48 
A1D50 C13 H6  SING N N 49 
A1D50 C13 H7  SING N N 50 
A1D50 C15 H8  SING N N 51 
A1D50 C15 H9  SING N N 52 
A1D50 C21 H10 SING N N 53 
A1D50 C24 H11 SING N N 54 
A1D50 C24 H12 SING N N 55 
A1D50 C26 H13 SING N N 56 
A1D50 C26 H14 SING N N 57 
A1D50 C11 H15 SING N N 58 
A1D50 C12 H16 SING N N 59 
A1D50 C12 H17 SING N N 60 
A1D50 C14 H18 SING N N 61 
A1D50 C14 H19 SING N N 62 
A1D50 C16 H20 SING N N 63 
A1D50 C19 H21 SING N N 64 
A1D50 C25 H22 SING N N 65 
A1D50 C25 H23 SING N N 66 
A1D50 C27 H24 SING N N 67 
A1D50 C27 H25 SING N N 68 
A1D50 C3  H26 SING N N 69 
A1D50 C9  H27 SING N N 70 
A1D50 N2  H28 SING N N 71 
# 
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 
A1D50 InChI            InChI                1.06  "InChI=1S/C27H28BrN5O6/c28-16-13-19(27(36)32-9-11-39-12-10-32)25(23(14-16)33(37)38)30-21-7-3-4-8-22(21)31-26(35)18-15-24(34)29-20-6-2-1-5-17(18)20/h1-2,5-6,13-15,21-22,30H,3-4,7-12H2,(H,29,34)(H,31,35)/t21-,22+/m1/s1" 
A1D50 InChIKey         InChI                1.06  KFFVXVXATZDEKJ-YADHBBJMSA-N                                                                                                                                                                                               
A1D50 SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC(=O)Nc5ccccc45"                                                                                                                                     
A1D50 SMILES           CACTVS               3.385 "[O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOCC2)c1N[CH]3CCCC[CH]3NC(=O)C4=CC(=O)Nc5ccccc45"                                                                                                                                         
A1D50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=CC(=O)N2)C(=O)N[C@H]3CCCC[C@H]3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5"                                                                                                                                   
A1D50 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=CC(=O)N2)C(=O)NC3CCCCC3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CCOCC5"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D50 
_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}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-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 
A1D50 "Create component" 2024-02-04 PDBC 
A1D50 "Initial release"  2025-02-12 RCSB 
# 
