data_A1CY9
# 
_chem_comp.id                                    A1CY9 
_chem_comp.name                                  "(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H22 Cl2 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-24 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        543.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CY9 
_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        9YV4 
_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 
A1CY9 N1   N1  N  0 1 N N N N N N 19.227 -18.886 30.715 2.596  -0.101 -0.367 N1   A1CY9 1  
A1CY9 C4   C1  C  0 1 Y N N N N N 21.195 -17.181 29.514 5.064  1.287  -0.309 C4   A1CY9 2  
A1CY9 C5   C2  C  0 1 Y N N N N N 22.256 -16.418 29.053 6.117  2.070  0.128  C5   A1CY9 3  
A1CY9 C7   C3  C  0 1 Y N N N N N 23.088 -16.917 28.075 7.090  1.525  0.950  C7   A1CY9 4  
A1CY9 C10  C4  C  0 1 Y N N N N N 21.842 -18.934 28.019 5.952  -0.582 0.897  C10  A1CY9 5  
A1CY9 C17  C5  C  0 1 Y N N N N N 19.264 -19.625 34.401 -1.205 -0.442 -0.091 C17  A1CY9 6  
A1CY9 C20  C6  C  0 1 Y N N N N N 21.853 -21.934 35.865 -2.298 -3.916 -1.008 C20  A1CY9 7  
A1CY9 C21  C7  C  0 1 Y N N N N N 21.462 -23.143 35.344 -2.401 -4.506 0.240  C21  A1CY9 8  
A1CY9 C24  C8  C  0 1 Y N N N N N 19.663 -22.111 34.232 -1.730 -2.455 1.283  C24  A1CY9 9  
A1CY9 C26  C9  C  0 1 Y N N N N N 18.638 -18.785 35.306 -2.032 0.678  -0.100 C26  A1CY9 10 
A1CY9 C28  C10 C  0 1 N N N N N N 17.845 -17.996 37.509 -4.131 1.840  -0.020 C28  A1CY9 11 
A1CY9 C2   C11 C  0 1 N N S N N N 19.752 -19.256 29.402 3.831  -0.889 -0.396 C2   A1CY9 12 
A1CY9 C3   C12 C  0 1 Y N N N N N 20.974 -18.450 28.998 4.981  -0.038 0.077  C3   A1CY9 13 
A1CY9 CL6  CL1 CL 0 0 N N N N N N 22.561 -14.856 29.743 6.218  3.736  -0.352 CL6  A1CY9 14 
A1CY9 F8   F1  F  0 1 N N N N N N 24.041 -16.099 27.528 8.119  2.289  1.378  F8   A1CY9 15 
A1CY9 C9   C13 C  0 1 Y N N N N N 22.899 -18.171 27.554 7.008  0.197  1.331  C9   A1CY9 16 
A1CY9 C11  C14 C  0 1 N N N N N N 18.660 -19.126 28.416 4.101  -1.363 -1.825 C11  A1CY9 17 
A1CY9 C12  C15 C  0 1 N N N N N N 17.598 -20.091 28.677 3.037  -2.290 -2.244 C12  A1CY9 18 
A1CY9 N13  N2  N  0 1 N N N N N N 16.811 -20.873 28.884 2.216  -3.006 -2.567 N13  A1CY9 19 
A1CY9 C14  C16 C  0 1 N N N N N N 19.630 -19.523 31.816 1.405  -0.720 -0.249 C14  A1CY9 20 
A1CY9 O15  O1  O  0 1 N N N N N N 20.423 -20.481 31.783 1.354  -1.932 -0.171 O15  A1CY9 21 
A1CY9 C16  C17 C  0 1 Y N N N N N 19.066 -19.049 33.094 0.164  0.073  -0.214 C16  A1CY9 22 
A1CY9 C18  C18 C  0 1 Y N N N N N 20.016 -20.864 34.722 -1.619 -1.856 0.024  C18  A1CY9 23 
A1CY9 C19  C19 C  0 1 Y N N N N N 21.133 -20.801 35.555 -1.907 -2.598 -1.123 C19  A1CY9 24 
A1CY9 CL22 CL2 CL 0 0 N N N N N N 22.424 -24.554 35.677 -2.888 -6.167 0.373  CL22 A1CY9 25 
A1CY9 C23  C20 C  0 1 Y N N N N N 20.364 -23.260 34.519 -2.118 -3.777 1.383  C23  A1CY9 26 
A1CY9 F25  F2  F  0 1 N N N N N N 18.563 -22.219 33.432 -1.454 -1.744 2.398  F25  A1CY9 27 
A1CY9 C27  C21 C  0 1 N N N N N N 18.492 -18.897 36.731 -3.441 0.670  0.002  C27  A1CY9 28 
A1CY9 C29  C22 C  0 1 N N N N N N 17.829 -18.099 38.979 -5.541 1.831  0.082  C29  A1CY9 29 
A1CY9 O30  O2  O  0 1 N N N N N N 18.334 -19.076 39.526 -6.137 0.775  0.188  O30  A1CY9 30 
A1CY9 N31  N3  N  0 1 N N N N N N 17.270 -17.090 39.694 -6.225 2.992  0.061  N31  A1CY9 31 
A1CY9 C32  C23 C  0 1 N N N N N N 16.676 -15.871 39.110 -5.633 4.336  -0.069 C32  A1CY9 32 
A1CY9 C33  C24 C  0 1 N N N N N N 15.856 -15.254 40.240 -6.767 5.214  -0.654 C33  A1CY9 33 
A1CY9 C34  C25 C  0 1 N N N N N N 16.320 -15.902 41.533 -8.014 4.633  0.065  C34  A1CY9 34 
A1CY9 C35  C26 C  0 1 N N N N N N 17.223 -17.093 41.170 -7.686 3.128  0.157  C35  A1CY9 35 
A1CY9 N36  N4  N  0 1 Y N N N N N 18.075 -17.748 34.599 -1.237 1.796  -0.224 N36  A1CY9 36 
A1CY9 C37  C27 C  0 1 Y N N N N N 18.321 -17.899 33.279 0.058  1.446  -0.292 C37  A1CY9 37 
A1CY9 H1   H1  H  0 1 N N N N N N 18.558 -18.147 30.789 2.637  0.866  -0.429 H1   A1CY9 38 
A1CY9 H2   H2  H  0 1 N N N N N N 20.539 -16.787 30.276 4.305  1.711  -0.949 H2   A1CY9 39 
A1CY9 H3   H3  H  0 1 N N N N N N 21.686 -19.924 27.616 5.886  -1.617 1.199  H3   A1CY9 40 
A1CY9 H4   H4  H  0 1 N N N N N N 22.716 -21.872 36.511 -2.520 -4.491 -1.896 H4   A1CY9 41 
A1CY9 H5   H5  H  0 1 N N N N N N 17.324 -17.176 37.037 -3.602 2.776  -0.114 H5   A1CY9 42 
A1CY9 H6   H6  H  0 1 N N N N N N 20.052 -20.314 29.438 3.726  -1.753 0.260  H6   A1CY9 43 
A1CY9 H7   H7  H  0 1 N N N N N N 23.563 -18.557 26.794 7.766  -0.229 1.972  H7   A1CY9 44 
A1CY9 H8   H8  H  0 1 N N N N N N 19.064 -19.300 27.408 4.118  -0.503 -2.496 H8   A1CY9 45 
A1CY9 H9   H9  H  0 1 N N N N N N 18.244 -18.109 28.473 5.063  -1.873 -1.863 H9   A1CY9 46 
A1CY9 H10  H10 H  0 1 N N N N N N 21.438 -19.849 35.963 -1.822 -2.142 -2.098 H10  A1CY9 47 
A1CY9 H11  H11 H  0 1 N N N N N N 20.066 -24.216 34.114 -2.205 -4.242 2.354  H11  A1CY9 48 
A1CY9 H12  H12 H  0 1 N N N N N N 18.928 -19.758 37.215 -3.970 -0.267 0.096  H12  A1CY9 49 
A1CY9 H13  H13 H  0 1 N N N N N N 17.463 -15.177 38.779 -5.327 4.712  0.907  H13  A1CY9 50 
A1CY9 H14  H14 H  0 1 N N N N N N 16.030 -16.126 38.257 -4.783 4.312  -0.751 H14  A1CY9 51 
A1CY9 H15  H15 H  0 1 N N N N N N 16.026 -14.168 40.280 -6.622 6.263  -0.397 H15  A1CY9 52 
A1CY9 H16  H16 H  0 1 N N N N N N 14.786 -15.452 40.081 -6.844 5.085  -1.734 H16  A1CY9 53 
A1CY9 H17  H17 H  0 1 N N N N N N 16.885 -15.174 42.133 -8.124 5.069  1.057  H17  A1CY9 54 
A1CY9 H18  H18 H  0 1 N N N N N N 15.450 -16.254 42.107 -8.913 4.797  -0.529 H18  A1CY9 55 
A1CY9 H19  H19 H  0 1 N N N N N N 16.793 -18.034 41.543 -8.163 2.592  -0.663 H19  A1CY9 56 
A1CY9 H20  H20 H  0 1 N N N N N N 18.230 -16.959 41.591 -8.033 2.733  1.112  H20  A1CY9 57 
A1CY9 H21  H21 H  0 1 N N N N N N 17.559 -16.993 35.003 -1.566 2.707  -0.255 H21  A1CY9 58 
A1CY9 H22  H22 H  0 1 N N N N N N 17.990 -17.231 32.497 0.886  2.133  -0.389 H22  A1CY9 59 
# 
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 
A1CY9 F8  C7   SING N N 1  
A1CY9 C9  C10  DOUB Y N 2  
A1CY9 C9  C7   SING Y N 3  
A1CY9 C10 C3   SING Y N 4  
A1CY9 C7  C5   DOUB Y N 5  
A1CY9 C11 C12  SING N N 6  
A1CY9 C11 C2   SING N N 7  
A1CY9 C12 N13  TRIP N N 8  
A1CY9 C3  C2   SING N N 9  
A1CY9 C3  C4   DOUB Y N 10 
A1CY9 C5  C4   SING Y N 11 
A1CY9 C5  CL6  SING N N 12 
A1CY9 C2  N1   SING N N 13 
A1CY9 N1  C14  SING N N 14 
A1CY9 O15 C14  DOUB N N 15 
A1CY9 C14 C16  SING N N 16 
A1CY9 C16 C37  DOUB Y N 17 
A1CY9 C16 C17  SING Y N 18 
A1CY9 C37 N36  SING Y N 19 
A1CY9 F25 C24  SING N N 20 
A1CY9 C24 C23  DOUB Y N 21 
A1CY9 C24 C18  SING Y N 22 
A1CY9 C17 C18  SING N N 23 
A1CY9 C17 C26  DOUB Y N 24 
A1CY9 C23 C21  SING Y N 25 
A1CY9 N36 C26  SING Y N 26 
A1CY9 C18 C19  DOUB Y N 27 
A1CY9 C26 C27  SING N N 28 
A1CY9 C21 CL22 SING N N 29 
A1CY9 C21 C20  DOUB Y N 30 
A1CY9 C19 C20  SING Y N 31 
A1CY9 C27 C28  DOUB N E 32 
A1CY9 C28 C29  SING N N 33 
A1CY9 C29 O30  DOUB N N 34 
A1CY9 C29 N31  SING N N 35 
A1CY9 C32 N31  SING N N 36 
A1CY9 C32 C33  SING N N 37 
A1CY9 N31 C35  SING N N 38 
A1CY9 C33 C34  SING N N 39 
A1CY9 C35 C34  SING N N 40 
A1CY9 N1  H1   SING N N 41 
A1CY9 C4  H2   SING N N 42 
A1CY9 C10 H3   SING N N 43 
A1CY9 C20 H4   SING N N 44 
A1CY9 C28 H5   SING N N 45 
A1CY9 C2  H6   SING N N 46 
A1CY9 C9  H7   SING N N 47 
A1CY9 C11 H8   SING N N 48 
A1CY9 C11 H9   SING N N 49 
A1CY9 C19 H10  SING N N 50 
A1CY9 C23 H11  SING N N 51 
A1CY9 C27 H12  SING N N 52 
A1CY9 C32 H13  SING N N 53 
A1CY9 C32 H14  SING N N 54 
A1CY9 C33 H15  SING N N 55 
A1CY9 C33 H16  SING N N 56 
A1CY9 C34 H17  SING N N 57 
A1CY9 C34 H18  SING N N 58 
A1CY9 C35 H19  SING N N 59 
A1CY9 C35 H20  SING N N 60 
A1CY9 N36 H21  SING N N 61 
A1CY9 C37 H22  SING N N 62 
# 
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 
A1CY9 SMILES           ACDLabs              14.52   "O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCC1"                                                                                                                                 
A1CY9 InChI            InChI                1.06    "InChI=1S/C27H22Cl2F2N4O2/c28-17-4-5-18(22(31)14-17)26-19(15-33-24(26)7-8-25(36)35-11-1-2-12-35)27(37)34-23(9-10-32)16-3-6-21(30)20(29)13-16/h3-8,13-15,23,33H,1-2,9,11-12H2,(H,34,37)/b8-7+/t23-/m0/s1" 
A1CY9 InChIKey         InChI                1.06    UEAYIXMYXYOLSD-MNQSQUENSA-N                                                                                                                                                                              
A1CY9 SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(\C=C\C(=O)N3CCCC3)c2c4ccc(Cl)cc4F"                                                                                                                               
A1CY9 SMILES           CACTVS               3.385   "Fc1ccc(cc1Cl)[CH](CC#N)NC(=O)c2c[nH]c(C=CC(=O)N3CCCC3)c2c4ccc(Cl)cc4F"                                                                                                                                  
A1CY9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1[C@H](CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCC4)Cl)F"                                                                                                                             
A1CY9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCC4)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 
A1CY9 "SYSTEMATIC NAME" ACDLabs              14.52   "(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide"                            
A1CY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(4-chloranyl-2-fluoranyl-phenyl)-~{N}-[(1~{S})-1-(3-chloranyl-4-fluoranyl-phenyl)-2-cyano-ethyl]-5-[(~{E})-3-oxidanylidene-3-pyrrolidin-1-yl-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 
A1CY9 "Create component" 2025-10-24 RCSB 
A1CY9 "Initial release"  2025-11-26 RCSB 
# 
