data_A1CU7
# 
_chem_comp.id                                    A1CU7 
_chem_comp.name                                  "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 Cl2 F2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-23 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        577.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CU7 
_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        9YDG 
_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 
A1CU7 N3   N1  N  0 1 N N N N N N -0.789  -11.300 32.101 -2.298 1.791  0.749  N3   A1CU7 1  
A1CU7 C4   C1  C  0 1 N N S N N N 0.287   -10.364 31.780 -3.730 1.595  0.991  C4   A1CU7 2  
A1CU7 C5   C2  C  0 1 N N N N N N 0.742   -10.556 30.334 -4.336 2.891  1.535  C5   A1CU7 3  
A1CU7 C6   C3  C  0 1 N N N N N N 1.346   -11.925 30.130 -3.732 3.202  2.880  C6   A1CU7 4  
A1CU7 C10  C4  C  0 1 Y N N N N N -1.438  -8.550  31.822 -5.402 0.261  -0.308 C10  A1CU7 5  
A1CU7 C13  C5  C  0 1 Y N N N N N -0.828  -6.253  32.067 -5.661 0.547  -2.674 C13  A1CU7 6  
A1CU7 C15  C6  C  0 1 Y N N N N N 0.491   -6.593  32.207 -4.670 1.513  -2.664 C15  A1CU7 7  
A1CU7 C17  C7  C  0 1 Y N N N N N -2.064  -12.673 33.605 -0.058 0.911  0.326  C17  A1CU7 8  
A1CU7 C20  C8  C  0 1 Y N N N N N -2.090  -12.909 37.235 0.412  -2.416 -0.626 C20  A1CU7 9  
A1CU7 C21  C9  C  0 1 Y N N N N N -1.337  -12.934 38.397 0.246  -3.769 -0.414 C21  A1CU7 10 
A1CU7 C22  C10 C  0 1 Y N N N N N -0.088  -13.508 38.374 0.442  -4.305 0.848  C22  A1CU7 11 
A1CU7 C24  C11 C  0 1 Y N N N N N 0.446   -14.062 37.227 0.806  -3.489 1.905  C24  A1CU7 12 
A1CU7 C28  C12 C  0 1 N N N N N N -4.333  -14.825 35.523 3.394  -0.088 -0.370 C28  A1CU7 13 
A1CU7 O1   O1  O  0 1 N N N N N N -0.055  -11.590 34.198 -1.900 -0.388 0.924  O1   A1CU7 14 
A1CU7 C2   C13 C  0 1 N N N N N N -0.887  -11.828 33.321 -1.474 0.726  0.685  C2   A1CU7 15 
A1CU7 O7   O2  O  0 1 N N N N N N 2.277   -12.307 30.840 -2.975 2.412  3.402  O7   A1CU7 16 
A1CU7 N8   N2  N  0 1 N N N N N N 0.731   -12.706 29.254 -4.035 4.358  3.503  N8   A1CU7 17 
A1CU7 C9   C14 C  0 1 Y N N N N N -0.114  -8.918  31.954 -4.411 1.225  -0.301 C9   A1CU7 18 
A1CU7 C11  C15 C  0 1 Y N N N N N -1.797  -7.219  31.882 -6.028 -0.079 -1.493 C11  A1CU7 19 
A1CU7 CL12 CL1 CL 0 0 N N N N N N -3.461  -6.783  31.739 -7.271 -1.291 -1.502 CL12 A1CU7 20 
A1CU7 F14  F1  F  0 1 N N N N N N -1.175  -4.940  32.027 -6.271 0.216  -3.833 F14  A1CU7 21 
A1CU7 C16  C16 C  0 1 Y N N N N N 0.841   -7.931  32.151 -4.046 1.851  -1.478 C16  A1CU7 22 
A1CU7 C18  C17 C  0 1 Y N N N N N -2.360  -13.379 34.824 0.964  -0.136 0.213  C18  A1CU7 23 
A1CU7 C19  C18 C  0 1 Y N N N N N -1.588  -13.453 36.051 0.784  -1.587 0.433  C19  A1CU7 24 
A1CU7 CL23 CL2 CL 0 0 N N N N N N 0.849   -13.544 39.843 0.230  -6.009 1.105  CL23 A1CU7 25 
A1CU7 C25  C19 C  0 1 Y N N N N N -0.327  -14.017 36.090 0.976  -2.132 1.706  C25  A1CU7 26 
A1CU7 F26  F2  F  0 1 N N N N N N 0.172   -14.556 34.960 1.326  -1.335 2.739  F26  A1CU7 27 
A1CU7 C27  C20 C  0 1 Y N N N N N -3.591  -13.999 34.640 2.139  0.520  -0.147 C27  A1CU7 28 
A1CU7 C29  C21 C  0 1 N N N N N N -5.575  -15.302 35.338 4.465  0.671  -0.718 C29  A1CU7 29 
A1CU7 C30  C22 C  0 1 N N N N N N -6.315  -16.105 36.334 5.721  0.062  -0.941 C30  A1CU7 30 
A1CU7 O31  O3  O  0 1 N N N N N N -5.759  -16.490 37.371 5.822  -1.151 -0.919 O31  A1CU7 31 
A1CU7 N32  N3  N  0 1 N N N N N N -7.606  -16.418 36.070 6.807  0.825  -1.179 N32  A1CU7 32 
A1CU7 C33  C23 C  0 1 N N N N N N -8.466  -17.062 37.075 6.733  2.293  -1.103 C33  A1CU7 33 
A1CU7 C34  C24 C  0 1 N N N N N N -9.273  -18.144 36.445 7.874  2.789  -0.207 C34  A1CU7 34 
A1CU7 O35  O4  O  0 1 N N N N N N -10.040 -17.649 35.369 9.109  2.238  -0.669 O35  A1CU7 35 
A1CU7 C36  C25 C  0 1 N N N N N N -9.155  -17.204 34.353 9.175  0.811  -0.604 C36  A1CU7 36 
A1CU7 C37  C26 C  0 1 N N N N N N -8.312  -16.057 34.832 8.103  0.214  -1.515 C37  A1CU7 37 
A1CU7 N38  N4  N  0 1 Y N N N N N -4.023  -13.700 33.374 1.863  1.865  -0.247 N38  A1CU7 38 
A1CU7 C39  C27 C  0 1 Y N N N N N -3.128  -12.894 32.756 0.569  2.102  0.024  C39  A1CU7 39 
A1CU7 H1   H1  H  0 1 N N N N N N -1.457  -11.546 31.399 -1.943 2.686  0.632  H1   A1CU7 40 
A1CU7 H2   H2  H  0 1 N N N N N N 1.145   -10.566 32.438 -3.870 0.795  1.718  H2   A1CU7 41 
A1CU7 H3   H3  H  0 1 N N N N N N 1.494   -9.792  30.090 -4.126 3.708  0.845  H3   A1CU7 42 
A1CU7 H4   H4  H  0 1 N N N N N N -0.125  -10.443 29.667 -5.414 2.771  1.640  H4   A1CU7 43 
A1CU7 H5   H5  H  0 1 N N N N N N -2.195  -9.306  31.671 -5.683 -0.230 0.612  H5   A1CU7 44 
A1CU7 H6   H6  H  0 1 N N N N N N 1.243   -5.833  32.358 -4.383 2.001  -3.584 H6   A1CU7 45 
A1CU7 H7   H7  H  0 1 N N N N N N -3.074  -12.465 37.245 0.259  -2.000 -1.611 H7   A1CU7 46 
A1CU7 H8   H8  H  0 1 N N N N N N -1.726  -12.508 39.310 -0.038 -4.411 -1.234 H8   A1CU7 47 
A1CU7 H9   H9  H  0 1 N N N N N N 1.428   -14.511 37.223 0.956  -3.913 2.887  H9   A1CU7 48 
A1CU7 H10  H10 H  0 1 N N N N N N -3.845  -15.101 36.446 3.502  -1.158 -0.264 H10  A1CU7 49 
A1CU7 H11  H11 H  0 1 N N N N N N 1.018   -13.658 29.145 -4.641 4.990  3.086  H11  A1CU7 50 
A1CU7 H12  H12 H  0 1 N N N N N N -0.020  -12.344 28.702 -3.646 4.558  4.369  H12  A1CU7 51 
A1CU7 H13  H13 H  0 1 N N N N N N 1.878   -8.212  32.263 -3.272 2.605  -1.471 H13  A1CU7 52 
A1CU7 H14  H14 H  0 1 N N N N N N -6.065  -15.085 34.400 4.357  1.741  -0.824 H14  A1CU7 53 
A1CU7 H15  H15 H  0 1 N N N N N N -7.838  -17.493 37.869 6.840  2.717  -2.102 H15  A1CU7 54 
A1CU7 H16  H16 H  0 1 N N N N N N -9.142  -16.311 37.510 5.775  2.591  -0.678 H16  A1CU7 55 
A1CU7 H17  H17 H  0 1 N N N N N N -9.949  -18.573 37.200 7.922  3.877  -0.248 H17  A1CU7 56 
A1CU7 H18  H18 H  0 1 N N N N N N -8.595  -18.926 36.072 7.694  2.470  0.820  H18  A1CU7 57 
A1CU7 H19  H19 H  0 1 N N N N N N -9.743  -16.878 33.482 10.159 0.474  -0.930 H19  A1CU7 58 
A1CU7 H20  H20 H  0 1 N N N N N N -8.497  -18.036 34.061 9.001  0.489  0.423  H20  A1CU7 59 
A1CU7 H21  H21 H  0 1 N N N N N N -7.575  -15.801 34.057 8.052  -0.865 -1.365 H21  A1CU7 60 
A1CU7 H22  H22 H  0 1 N N N N N N -8.959  -15.188 35.024 8.344  0.428  -2.556 H22  A1CU7 61 
A1CU7 H23  H23 H  0 1 N N N N N N -4.875  -14.029 32.966 2.511  2.546  -0.485 H23  A1CU7 62 
A1CU7 H24  H24 H  0 1 N N N N N N -3.231  -12.490 31.760 0.096  3.073  0.015  H24  A1CU7 63 
# 
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 
A1CU7 N8   C6   SING N N 1  
A1CU7 C6   C5   SING N N 2  
A1CU7 C6   O7   DOUB N N 3  
A1CU7 C5   C4   SING N N 4  
A1CU7 CL12 C11  SING N N 5  
A1CU7 C4   C9   SING N N 6  
A1CU7 C4   N3   SING N N 7  
A1CU7 C10  C11  DOUB Y N 8  
A1CU7 C10  C9   SING Y N 9  
A1CU7 C11  C13  SING Y N 10 
A1CU7 C9   C16  DOUB Y N 11 
A1CU7 F14  C13  SING N N 12 
A1CU7 C13  C15  DOUB Y N 13 
A1CU7 N3   C2   SING N N 14 
A1CU7 C16  C15  SING Y N 15 
A1CU7 C39  N38  SING Y N 16 
A1CU7 C39  C17  DOUB Y N 17 
A1CU7 C2   C17  SING N N 18 
A1CU7 C2   O1   DOUB N N 19 
A1CU7 N38  C27  SING Y N 20 
A1CU7 C17  C18  SING Y N 21 
A1CU7 C36  C37  SING N N 22 
A1CU7 C36  O35  SING N N 23 
A1CU7 C27  C18  DOUB Y N 24 
A1CU7 C27  C28  SING N N 25 
A1CU7 C18  C19  SING N N 26 
A1CU7 C37  N32  SING N N 27 
A1CU7 F26  C25  SING N N 28 
A1CU7 C29  C28  DOUB N E 29 
A1CU7 C29  C30  SING N N 30 
A1CU7 O35  C34  SING N N 31 
A1CU7 C19  C25  DOUB Y N 32 
A1CU7 C19  C20  SING Y N 33 
A1CU7 N32  C30  SING N N 34 
A1CU7 N32  C33  SING N N 35 
A1CU7 C25  C24  SING Y N 36 
A1CU7 C30  O31  DOUB N N 37 
A1CU7 C34  C33  SING N N 38 
A1CU7 C24  C22  DOUB Y N 39 
A1CU7 C20  C21  DOUB Y N 40 
A1CU7 C22  C21  SING Y N 41 
A1CU7 C22  CL23 SING N N 42 
A1CU7 N3   H1   SING N N 43 
A1CU7 C4   H2   SING N N 44 
A1CU7 C5   H3   SING N N 45 
A1CU7 C5   H4   SING N N 46 
A1CU7 C10  H5   SING N N 47 
A1CU7 C15  H6   SING N N 48 
A1CU7 C20  H7   SING N N 49 
A1CU7 C21  H8   SING N N 50 
A1CU7 C24  H9   SING N N 51 
A1CU7 C28  H10  SING N N 52 
A1CU7 N8   H11  SING N N 53 
A1CU7 N8   H12  SING N N 54 
A1CU7 C16  H13  SING N N 55 
A1CU7 C29  H14  SING N N 56 
A1CU7 C33  H15  SING N N 57 
A1CU7 C33  H16  SING N N 58 
A1CU7 C34  H17  SING N N 59 
A1CU7 C34  H18  SING N N 60 
A1CU7 C36  H19  SING N N 61 
A1CU7 C36  H20  SING N N 62 
A1CU7 C37  H21  SING N N 63 
A1CU7 C37  H22  SING N N 64 
A1CU7 N38  H23  SING N N 65 
A1CU7 C39  H24  SING N N 66 
# 
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 
A1CU7 SMILES           ACDLabs              14.52   "O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCOCC1"                                                                                                                                            
A1CU7 InChI            InChI                1.06    "InChI=1S/C27H24Cl2F2N4O4/c28-16-2-3-17(21(31)12-16)26-18(14-33-22(26)5-6-25(37)35-7-9-39-10-8-35)27(38)34-23(13-24(32)36)15-1-4-20(30)19(29)11-15/h1-6,11-12,14,23,33H,7-10,13H2,(H2,32,36)(H,34,38)/b6-5+/t23-/m0/s1" 
A1CU7 InChIKey         InChI                1.06    WBGMOBOOOCZHAR-NFOSPISASA-N                                                                                                                                                                                             
A1CU7 SMILES_CANONICAL CACTVS               3.385   "NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4"                                                                                                                                        
A1CU7 SMILES           CACTVS               3.385   "NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCOCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4"                                                                                                                                           
A1CU7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCOCC4)Cl)F"                                                                                                                                        
A1CU7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCOCC4)Cl)F"                                                                                                                                              
# 
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 
A1CU7 "SYSTEMATIC NAME" ACDLabs              14.52   "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide"                                       
A1CU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-morpholin-4-yl-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrole-3-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 
A1CU7 "Create component" 2025-09-23 RCSB 
A1CU7 "Initial release"  2025-11-12 RCSB 
# 
