data_A1A1Q
# 
_chem_comp.id                                    A1A1Q 
_chem_comp.name                                  "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 Cl2 F2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        575.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1Q 
_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        9D4E 
_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 
A1A1Q N1   N1  N  0 1 N N N N N N -0.354  -11.415 32.084 2.275   0.497  -0.587 N1   A1A1Q 1  
A1A1Q C4   C1  C  0 1 Y N N N N N -1.005  -8.616  31.845 5.685   0.639  0.613  C4   A1A1Q 2  
A1A1Q C5   C2  C  0 1 Y N N N N N -1.347  -7.287  31.947 6.603   1.603  0.989  C5   A1A1Q 3  
A1A1Q C7   C3  C  0 1 Y N N N N N -0.375  -6.346  32.199 6.456   2.908  0.545  C7   A1A1Q 4  
A1A1Q C10  C4  C  0 1 Y N N N N N 1.275   -8.042  32.269 4.476   2.278  -0.648 C10  A1A1Q 5  
A1A1Q C15  C5  C  0 1 N N N N N N -0.453  -11.987 33.300 1.214   -0.292 -0.326 C15  A1A1Q 6  
A1A1Q C17  C6  C  0 1 Y N N N N N -1.641  -12.872 33.547 -0.128  0.299  -0.196 C17  A1A1Q 7  
A1A1Q C20  C7  C  0 1 Y N N N N N -1.590  -13.132 37.175 -1.441  -2.408 1.577  C20  A1A1Q 8  
A1A1Q C21  C8  C  0 1 Y N N N N N -0.839  -13.202 38.335 -1.601  -3.764 1.767  C21  A1A1Q 9  
A1A1Q C22  C9  C  0 1 Y N N N N N 0.391   -13.826 38.300 -1.865  -4.593 0.688  C22  A1A1Q 10 
A1A1Q C24  C10 C  0 1 Y N N N N N 0.897   -14.379 37.149 -1.970  -4.066 -0.587 C24  A1A1Q 11 
A1A1Q C28  C11 C  0 1 N N N N N N -3.893  -15.118 35.399 -3.748  0.339  0.350  C28  A1A1Q 12 
A1A1Q C2   C12 C  0 1 N N S N N N 0.706   -10.455 31.773 3.624   -0.074 -0.613 C2   A1A1Q 13 
A1A1Q C3   C13 C  0 1 Y N N N N N 0.313   -9.011  32.003 4.623   0.977  -0.205 C3   A1A1Q 14 
A1A1Q CL6  CL1 CL 0 0 N N N N N N -2.995  -6.811  31.781 7.937   1.180  2.016  CL6  A1A1Q 15 
A1A1Q F8   F1  F  0 1 N N N N N N -0.706  -5.040  32.193 7.352   3.851  0.911  F8   A1A1Q 16 
A1A1Q C9   C14 C  0 1 Y N N N N N 0.935   -6.706  32.367 5.392   3.244  -0.273 C9   A1A1Q 17 
A1A1Q C11  C15 C  0 1 N N N N N N 1.126   -10.628 30.323 3.944   -0.560 -2.029 C11  A1A1Q 18 
A1A1Q C12  C16 C  0 1 N N N N N N 1.618   -12.029 30.063 5.259   -1.296 -2.021 C12  A1A1Q 19 
A1A1Q O13  O1  O  0 1 N N N N N N 2.630   -12.448 30.627 5.913   -1.358 -1.002 O13  A1A1Q 20 
A1A1Q N14  N2  N  0 1 N N N N N N 0.882   -12.768 29.242 5.708   -1.885 -3.147 N14  A1A1Q 21 
A1A1Q O16  O2  O  0 1 N N N N N N 0.374   -11.782 34.189 1.365   -1.492 -0.198 O16  A1A1Q 22 
A1A1Q C18  C17 C  0 1 Y N N N N N -1.927  -13.619 34.756 -1.380  -0.414 0.084  C18  A1A1Q 23 
A1A1Q C19  C18 C  0 1 Y N N N N N -1.115  -13.682 35.987 -1.551  -1.868 0.295  C19  A1A1Q 24 
A1A1Q CL23 CL2 CL 0 0 N N N N N N 1.349   -13.895 39.752 -2.065  -6.299 0.938  CL23 A1A1Q 25 
A1A1Q C25  C19 C  0 1 Y N N N N N 0.128   -14.291 36.017 -1.812  -2.708 -0.792 C25  A1A1Q 26 
A1A1Q F26  F2  F  0 1 N N N N N N 0.622   -14.807 34.890 -1.909  -2.195 -2.037 F26  A1A1Q 27 
A1A1Q C27  C20 C  0 1 Y N N N N N -3.141  -14.251 34.554 -2.373  0.561  0.113  C27  A1A1Q 28 
A1A1Q C29  C21 C  0 1 N N N N N N -5.117  -15.585 35.154 -4.615  1.384  0.350  C29  A1A1Q 29 
A1A1Q C30  C22 C  0 1 N N N N N N -5.924  -16.254 36.193 -5.991  1.162  0.588  C30  A1A1Q 30 
A1A1Q O31  O3  O  0 1 N N N N N N -5.411  -16.555 37.270 -6.384  0.050  0.893  O31  A1A1Q 31 
A1A1Q N32  N3  N  0 1 N N N N N N -7.230  -16.509 35.936 -6.867  2.180  0.477  N32  A1A1Q 32 
A1A1Q C33  C23 C  0 1 N N N N N N -7.909  -16.097 34.696 -8.281  1.992  0.830  C33  A1A1Q 33 
A1A1Q C34  C24 C  0 1 N N N N N N -8.822  -17.157 34.125 -9.148  2.429  -0.355 C34  A1A1Q 34 
A1A1Q C35  C25 C  0 1 N N N N N N -9.775  -17.658 35.169 -8.783  3.863  -0.747 C35  A1A1Q 35 
A1A1Q C36  C26 C  0 1 N N N N N N -9.014  -18.160 36.361 -7.315  3.918  -1.177 C36  A1A1Q 36 
A1A1Q C37  C27 C  0 1 N N N N N N -8.138  -17.074 36.946 -6.426  3.499  0.005  C37  A1A1Q 37 
A1A1Q N38  N4  N  0 1 Y N N N N N -3.586  -13.928 33.296 -1.782  1.781  -0.131 N38  A1A1Q 38 
A1A1Q C39  C28 C  0 1 Y N N N N N -2.704  -13.095 32.692 -0.458  1.635  -0.308 C39  A1A1Q 39 
A1A1Q H1   H1  H  0 1 N N N N N N -1.021  -11.652 31.377 2.145   1.442  -0.762 H1   A1A1Q 40 
A1A1Q H2   H2  H  0 1 N N N N N N -1.767  -9.354  31.641 5.801   -0.379 0.955  H2   A1A1Q 41 
A1A1Q H3   H3  H  0 1 N N N N N N 2.305   -8.339  32.401 3.646   2.540  -1.287 H3   A1A1Q 42 
A1A1Q H4   H4  H  0 1 N N N N N N -2.554  -12.646 37.191 -1.236  -1.765 2.420  H4   A1A1Q 43 
A1A1Q H5   H5  H  0 1 N N N N N N -1.210  -12.774 39.255 -1.520  -4.182 2.760  H5   A1A1Q 44 
A1A1Q H6   H6  H  0 1 N N N N N N 1.862   -14.864 37.136 -2.176  -4.717 -1.424 H6   A1A1Q 45 
A1A1Q H7   H7  H  0 1 N N N N N N -3.428  -15.425 36.324 -4.110  -0.663 0.531  H7   A1A1Q 46 
A1A1Q H8   H8  H  0 1 N N N N N N 1.578   -10.675 32.407 3.676   -0.914 0.079  H8   A1A1Q 47 
A1A1Q H9   H9  H  0 1 N N N N N N 1.689   -5.960  32.572 5.276   4.260  -0.619 H9   A1A1Q 48 
A1A1Q H10  H10 H  0 1 N N N N N N 1.933   -9.916  30.096 3.155   -1.229 -2.371 H10  A1A1Q 49 
A1A1Q H11  H11 H  0 1 N N N N N N 0.263   -10.424 29.672 4.011   0.296  -2.700 H11  A1A1Q 50 
A1A1Q H12  H12 H  0 1 N N N N N N 1.140   -13.716 29.055 5.185   -1.835 -3.962 H12  A1A1Q 51 
A1A1Q H13  H13 H  0 1 N N N N N N 0.069   -12.377 28.810 6.554   -2.359 -3.142 H13  A1A1Q 52 
A1A1Q H14  H14 H  0 1 N N N N N N -5.532  -15.470 34.163 -4.254  2.386  0.169  H14  A1A1Q 53 
A1A1Q H15  H15 H  0 1 N N N N N N -7.143  -15.856 33.944 -8.467  0.941  1.051  H15  A1A1Q 54 
A1A1Q H16  H16 H  0 1 N N N N N N -8.509  -15.200 34.910 -8.522  2.597  1.705  H16  A1A1Q 55 
A1A1Q H17  H17 H  0 1 N N N N N N -9.395  -16.728 33.290 -8.971  1.764  -1.200 H17  A1A1Q 56 
A1A1Q H18  H18 H  0 1 N N N N N N -8.214  -17.997 33.759 -10.200 2.386  -0.072 H18  A1A1Q 57 
A1A1Q H19  H19 H  0 1 N N N N N N -10.439 -16.838 35.480 -9.415  4.185  -1.575 H19  A1A1Q 58 
A1A1Q H20  H20 H  0 1 N N N N N N -10.377 -18.478 34.749 -8.937  4.523  0.106  H20  A1A1Q 59 
A1A1Q H21  H21 H  0 1 N N N N N N -9.728  -18.497 37.127 -7.155  3.239  -2.014 H21  A1A1Q 60 
A1A1Q H22  H22 H  0 1 N N N N N N -8.381  -19.005 36.053 -7.062  4.934  -1.478 H22  A1A1Q 61 
A1A1Q H23  H23 H  0 1 N N N N N N -7.540  -17.500 37.765 -6.520  4.226  0.812  H23  A1A1Q 62 
A1A1Q H24  H24 H  0 1 N N N N N N -8.779  -16.271 37.339 -5.387  3.443  -0.320 H24  A1A1Q 63 
A1A1Q H25  H25 H  0 1 N N N N N N -4.436  -14.259 32.886 -2.254  2.627  -0.166 H25  A1A1Q 64 
A1A1Q H26  H26 H  0 1 N N N N N N -2.814  -12.674 31.704 0.237   2.435  -0.513 H26  A1A1Q 65 
# 
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 
A1A1Q N14 C12  SING N N 1  
A1A1Q C12 C11  SING N N 2  
A1A1Q C12 O13  DOUB N N 3  
A1A1Q C11 C2   SING N N 4  
A1A1Q C2  C3   SING N N 5  
A1A1Q C2  N1   SING N N 6  
A1A1Q CL6 C5   SING N N 7  
A1A1Q C4  C5   DOUB Y N 8  
A1A1Q C4  C3   SING Y N 9  
A1A1Q C5  C7   SING Y N 10 
A1A1Q C3  C10  DOUB Y N 11 
A1A1Q N1  C15  SING N N 12 
A1A1Q F8  C7   SING N N 13 
A1A1Q C7  C9   DOUB Y N 14 
A1A1Q C10 C9   SING Y N 15 
A1A1Q C39 N38  SING Y N 16 
A1A1Q C39 C17  DOUB Y N 17 
A1A1Q N38 C27  SING Y N 18 
A1A1Q C15 C17  SING N N 19 
A1A1Q C15 O16  DOUB N N 20 
A1A1Q C17 C18  SING Y N 21 
A1A1Q C34 C33  SING N N 22 
A1A1Q C34 C35  SING N N 23 
A1A1Q C27 C18  DOUB Y N 24 
A1A1Q C27 C28  SING N N 25 
A1A1Q C33 N32  SING N N 26 
A1A1Q C18 C19  SING N N 27 
A1A1Q F26 C25  SING N N 28 
A1A1Q C29 C28  DOUB N E 29 
A1A1Q C29 C30  SING N N 30 
A1A1Q C35 C36  SING N N 31 
A1A1Q N32 C30  SING N N 32 
A1A1Q N32 C37  SING N N 33 
A1A1Q C19 C25  DOUB Y N 34 
A1A1Q C19 C20  SING Y N 35 
A1A1Q C25 C24  SING Y N 36 
A1A1Q C30 O31  DOUB N N 37 
A1A1Q C36 C37  SING N N 38 
A1A1Q C24 C22  DOUB Y N 39 
A1A1Q C20 C21  DOUB Y N 40 
A1A1Q C22 C21  SING Y N 41 
A1A1Q C22 CL23 SING N N 42 
A1A1Q N1  H1   SING N N 43 
A1A1Q C4  H2   SING N N 44 
A1A1Q C10 H3   SING N N 45 
A1A1Q C20 H4   SING N N 46 
A1A1Q C21 H5   SING N N 47 
A1A1Q C24 H6   SING N N 48 
A1A1Q C28 H7   SING N N 49 
A1A1Q C2  H8   SING N N 50 
A1A1Q C9  H9   SING N N 51 
A1A1Q C11 H10  SING N N 52 
A1A1Q C11 H11  SING N N 53 
A1A1Q N14 H12  SING N N 54 
A1A1Q N14 H13  SING N N 55 
A1A1Q C29 H14  SING N N 56 
A1A1Q C33 H15  SING N N 57 
A1A1Q C33 H16  SING N N 58 
A1A1Q C34 H17  SING N N 59 
A1A1Q C34 H18  SING N N 60 
A1A1Q C35 H19  SING N N 61 
A1A1Q C35 H20  SING N N 62 
A1A1Q C36 H21  SING N N 63 
A1A1Q C36 H22  SING N N 64 
A1A1Q C37 H23  SING N N 65 
A1A1Q C37 H24  SING N N 66 
A1A1Q N38 H25  SING N N 67 
A1A1Q C39 H26  SING N N 68 
# 
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 
A1A1Q SMILES           ACDLabs              12.01 "O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1"                                                                                                                                                 
A1A1Q InChI            InChI                1.06  "InChI=1S/C28H26Cl2F2N4O3/c29-17-5-6-18(22(32)13-17)27-19(15-34-23(27)8-9-26(38)36-10-2-1-3-11-36)28(39)35-24(14-25(33)37)16-4-7-21(31)20(30)12-16/h4-9,12-13,15,24,34H,1-3,10-11,14H2,(H2,33,37)(H,35,39)/b9-8+/t24-/m0/s1" 
A1A1Q InChIKey         InChI                1.06  WQUCFJCZXPDBNP-KDLSMAQYSA-N                                                                                                                                                                                                  
A1A1Q SMILES_CANONICAL CACTVS               3.385 "NC(=O)C[C@H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4"                                                                                                                                             
A1A1Q SMILES           CACTVS               3.385 "NC(=O)C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCCCC2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4"                                                                                                                                                
A1A1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F"                                                                                                                                             
A1A1Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCCC4)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 
A1A1Q "SYSTEMATIC NAME" ACDLabs              12.01 "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide"                                       
A1A1Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-oxidanylidene-3-piperidin-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 
A1A1Q "Create component" 2024-08-13 RCSB 
A1A1Q "Initial release"  2024-12-18 RCSB 
# 
