data_A1EWS
# 
_chem_comp.id                                    A1EWS 
_chem_comp.name                                  "(6-bromanylpyridin-3-yl)-[1'-[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-5-fluoranyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 Br Cl F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-02 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        540.854 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9WJH 
_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 
A1EWS C10  C1  C  0 1 N N N N N N 128.524 135.499 149.946 -0.353 -1.204 -2.569 C10  A1EWS 1  
A1EWS C11  C2  C  0 1 N N N N N N 128.099 134.813 151.256 0.407  -2.436 -2.067 C11  A1EWS 2  
A1EWS C02  C3  C  0 1 Y N N N N N 130.848 132.048 144.265 -8.039 1.069  0.794  C02  A1EWS 3  
A1EWS C03  C4  C  0 1 Y N N N N N 130.761 133.424 144.392 -7.280 2.227  0.806  C03  A1EWS 4  
A1EWS C04  C5  C  0 1 Y N N N N N 131.067 134.024 145.605 -6.042 2.249  0.200  C04  A1EWS 5  
A1EWS C05  C6  C  0 1 Y N N N N N 131.463 133.254 146.685 -5.554 1.101  -0.427 C05  A1EWS 6  
A1EWS C06  C7  C  0 1 N N N N N N 131.781 133.921 148.023 -4.227 1.118  -1.078 C06  A1EWS 7  
A1EWS C07  C8  C  0 1 N N N N N N 130.646 134.450 148.519 -3.766 0.026  -1.672 C07  A1EWS 8  
A1EWS C08  C9  C  0 1 N N N N N N 130.747 135.178 149.897 -2.414 0.044  -2.336 C08  A1EWS 9  
A1EWS C12  C10 C  0 1 N N N N N N 128.197 135.692 152.388 0.724  -2.265 -0.584 C12  A1EWS 10 
A1EWS C13  C11 C  0 1 Y N N N N N 127.058 136.667 152.602 1.445  -3.481 -0.057 C13  A1EWS 11 
A1EWS C14  C12 C  0 1 Y N N N N N 126.695 137.855 151.936 1.059  -4.805 0.021  C14  A1EWS 12 
A1EWS C15  C13 C  0 1 Y N N N N N 125.568 138.567 152.342 1.918  -5.750 0.554  C15  A1EWS 13 
A1EWS C17  C14 C  0 1 Y N N N N N 124.780 138.112 153.405 3.168  -5.364 1.009  C17  A1EWS 14 
A1EWS C18  C15 C  0 1 Y N N N N N 125.131 136.937 154.059 3.556  -4.044 0.933  C18  A1EWS 15 
A1EWS C19  C16 C  0 1 Y N N N N N 126.267 136.205 153.653 2.694  -3.085 0.397  C19  A1EWS 16 
A1EWS C21  C17 C  0 1 N N N N N N 126.275 134.025 155.204 4.008  -1.041 0.580  C21  A1EWS 17 
A1EWS C22  C18 C  0 1 Y N N N N N 127.031 132.771 155.689 4.053  0.432  0.467  C22  A1EWS 18 
A1EWS C23  C19 C  0 1 Y N N N N N 127.128 131.609 154.918 5.145  1.151  0.970  C23  A1EWS 19 
A1EWS C24  C20 C  0 1 Y N N N N N 127.828 130.532 155.448 5.139  2.528  0.839  C24  A1EWS 20 
A1EWS C25  C21 C  0 1 Y N N N N N 128.387 130.657 156.712 4.064  3.145  0.221  C25  A1EWS 21 
A1EWS C28  C22 C  0 1 Y N N N N N 127.611 132.815 156.937 3.011  1.128  -0.147 C28  A1EWS 22 
A1EWS C30  C23 C  0 1 N N N N N N 128.181 134.770 153.575 1.704  -1.103 -0.379 C30  A1EWS 23 
A1EWS C31  C24 C  0 1 N N N N N N 129.483 136.356 152.492 -0.559 -2.022 0.207  C31  A1EWS 24 
A1EWS C32  C25 C  0 1 N N N N N N 130.070 136.879 151.161 -1.288 -0.805 -0.368 C32  A1EWS 25 
A1EWS C33  C26 C  0 1 Y N N N N N 131.542 131.875 146.560 -6.323 -0.063 -0.435 C33  A1EWS 26 
A1EWS C34  C27 C  0 1 Y N N N N N 131.239 131.277 145.347 -7.561 -0.073 0.175  C34  A1EWS 27 
A1EWS F16  F1  F  0 1 N N N N N N 125.225 139.717 151.701 1.539  -7.044 0.631  F16  A1EWS 28 
A1EWS N09  N1  N  0 1 N N N N N N 129.860 136.036 150.014 -1.585 -1.038 -1.788 N09  A1EWS 29 
A1EWS N20  N2  N  0 1 N N N N N N 126.869 134.932 154.200 2.891  -1.710 0.231  N20  A1EWS 30 
A1EWS N27  N3  N  0 1 Y N N N N N 128.267 131.769 157.410 3.049  2.441  -0.244 N27  A1EWS 31 
A1EWS O29  O1  O  0 1 N N N N N N 125.201 134.247 155.668 4.978  -1.649 0.988  O29  A1EWS 32 
A1EWS BR26 BR1 BR 0 0 N N N N N N 129.373 129.182 157.499 4.051  5.028  0.039  BR26 A1EWS 33 
A1EWS CL01 CL1 CL 0 0 N N N N N N 130.457 131.260 142.713 -9.594 1.047  1.566  CL01 A1EWS 34 
A1EWS H1   H1  H  0 1 N N N N N N 127.824 136.320 149.734 0.273  -0.320 -2.454 H1   A1EWS 35 
A1EWS H2   H2  H  0 1 N N N N N N 128.481 134.761 149.131 -0.605 -1.337 -3.621 H2   A1EWS 36 
A1EWS H3   H3  H  0 1 N N N N N N 127.056 134.478 151.158 -0.208 -3.325 -2.208 H3   A1EWS 37 
A1EWS H4   H4  H  0 1 N N N N N N 128.749 133.942 151.427 1.336  -2.543 -2.627 H4   A1EWS 38 
A1EWS H5   H5  H  0 1 N N N N N N 130.456 134.028 143.550 -7.659 3.115  1.291  H5   A1EWS 39 
A1EWS H6   H6  H  0 1 N N N N N N 130.996 135.097 145.707 -5.450 3.153  0.209  H6   A1EWS 40 
A1EWS H7   H7  H  0 1 N N N N N N 132.753 133.961 148.492 -3.633 2.020  -1.070 H7   A1EWS 41 
A1EWS H9   H9  H  0 1 N N N N N N 129.709 134.374 147.988 -4.360 -0.875 -1.681 H9   A1EWS 42 
A1EWS H11  H11 H  0 1 N N N N N N 130.639 134.438 150.703 -2.534 -0.100 -3.410 H11  A1EWS 43 
A1EWS H12  H12 H  0 1 N N N N N N 131.730 135.665 149.975 -1.930 1.003  -2.150 H12  A1EWS 44 
A1EWS H13  H13 H  0 1 N N N N N N 127.291 138.214 151.110 0.083  -5.104 -0.333 H13  A1EWS 45 
A1EWS H14  H14 H  0 1 N N N N N N 123.908 138.668 153.714 3.841  -6.100 1.425  H14  A1EWS 46 
A1EWS H15  H15 H  0 1 N N N N N N 124.530 136.582 154.883 4.531  -3.749 1.291  H15  A1EWS 47 
A1EWS H16  H16 H  0 1 N N N N N N 126.673 131.550 153.940 5.970  0.644  1.448  H16  A1EWS 48 
A1EWS H17  H17 H  0 1 N N N N N N 127.935 129.615 154.887 5.964  3.115  1.215  H17  A1EWS 49 
A1EWS H18  H18 H  0 1 N N N N N N 127.529 133.711 157.534 2.165  0.586  -0.543 H18  A1EWS 50 
A1EWS H19  H19 H  0 1 N N N N N N 128.323 133.729 153.251 1.959  -0.651 -1.337 H19  A1EWS 51 
A1EWS H20  H20 H  0 1 N N N N N N 128.977 135.045 154.282 1.273  -0.358 0.289  H20  A1EWS 52 
A1EWS H21  H21 H  0 1 N N N N N N 130.200 135.641 152.921 -1.203 -2.899 0.135  H21  A1EWS 53 
A1EWS H22  H22 H  0 1 N N N N N N 129.368 137.213 153.172 -0.312 -1.838 1.253  H22  A1EWS 54 
A1EWS H23  H23 H  0 1 N N N N N N 131.155 137.003 151.295 -2.218 -0.647 0.176  H23  A1EWS 55 
A1EWS H24  H24 H  0 1 N N N N N N 129.612 137.857 150.950 -0.655 0.078  -0.270 H24  A1EWS 56 
A1EWS H25  H25 H  0 1 N N N N N N 131.838 131.270 147.404 -5.951 -0.954 -0.919 H25  A1EWS 57 
A1EWS H26  H26 H  0 1 N N N N N N 131.308 130.204 145.245 -8.157 -0.973 0.169  H26  A1EWS 58 
# 
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 
A1EWS CL01 C02  SING N N 1  
A1EWS C02  C03  DOUB Y N 2  
A1EWS C02  C34  SING Y N 3  
A1EWS C03  C04  SING Y N 4  
A1EWS C34  C33  DOUB Y N 5  
A1EWS C04  C05  DOUB Y N 6  
A1EWS C33  C05  SING Y N 7  
A1EWS C05  C06  SING N N 8  
A1EWS C06  C07  DOUB N E 9  
A1EWS C07  C08  SING N N 10 
A1EWS C08  N09  SING N N 11 
A1EWS C10  N09  SING N N 12 
A1EWS C10  C11  SING N N 13 
A1EWS N09  C32  SING N N 14 
A1EWS C32  C31  SING N N 15 
A1EWS C11  C12  SING N N 16 
A1EWS F16  C15  SING N N 17 
A1EWS C14  C15  DOUB Y N 18 
A1EWS C14  C13  SING Y N 19 
A1EWS C15  C17  SING Y N 20 
A1EWS C12  C31  SING N N 21 
A1EWS C12  C13  SING N N 22 
A1EWS C12  C30  SING N N 23 
A1EWS C13  C19  DOUB Y N 24 
A1EWS C17  C18  DOUB Y N 25 
A1EWS C30  N20  SING N N 26 
A1EWS C19  C18  SING Y N 27 
A1EWS C19  N20  SING N N 28 
A1EWS N20  C21  SING N N 29 
A1EWS C23  C24  DOUB Y N 30 
A1EWS C23  C22  SING Y N 31 
A1EWS C21  O29  DOUB N N 32 
A1EWS C21  C22  SING N N 33 
A1EWS C24  C25  SING Y N 34 
A1EWS C22  C28  DOUB Y N 35 
A1EWS C25  N27  DOUB Y N 36 
A1EWS C25  BR26 SING N N 37 
A1EWS C28  N27  SING Y N 38 
A1EWS C10  H1   SING N N 39 
A1EWS C10  H2   SING N N 40 
A1EWS C11  H3   SING N N 41 
A1EWS C11  H4   SING N N 42 
A1EWS C03  H5   SING N N 43 
A1EWS C04  H6   SING N N 44 
A1EWS C06  H7   SING N N 45 
A1EWS C07  H9   SING N N 46 
A1EWS C08  H11  SING N N 47 
A1EWS C08  H12  SING N N 48 
A1EWS C14  H13  SING N N 49 
A1EWS C17  H14  SING N N 50 
A1EWS C18  H15  SING N N 51 
A1EWS C23  H16  SING N N 52 
A1EWS C24  H17  SING N N 53 
A1EWS C28  H18  SING N N 54 
A1EWS C30  H19  SING N N 55 
A1EWS C30  H20  SING N N 56 
A1EWS C31  H21  SING N N 57 
A1EWS C31  H22  SING N N 58 
A1EWS C32  H23  SING N N 59 
A1EWS C32  H24  SING N N 60 
A1EWS C33  H25  SING N N 61 
A1EWS C34  H26  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 
A1EWS InChI            InChI                1.06  "InChI=1S/C27H24BrClFN3O/c28-25-10-5-20(17-31-25)26(34)33-18-27(23-16-22(30)8-9-24(23)33)11-14-32(15-12-27)13-1-2-19-3-6-21(29)7-4-19/h1-10,16-17H,11-15,18H2/b2-1+" 
A1EWS InChIKey         InChI                1.06  RDXPBCTWNYFBFI-OWOJBTEDSA-N                                                                                                                                          
A1EWS SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2N(CC3(CCN(CC3)C/C=C/c4ccc(Cl)cc4)c2c1)C(=O)c5ccc(Br)nc5"                                                                                                     
A1EWS SMILES           CACTVS               3.385 "Fc1ccc2N(CC3(CCN(CC3)CC=Cc4ccc(Cl)cc4)c2c1)C(=O)c5ccc(Br)nc5"                                                                                                       
A1EWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C/CN2CCC3(CC2)CN(c4c3cc(cc4)F)C(=O)c5ccc(nc5)Br)Cl"                                                                                                     
A1EWS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=CCN2CCC3(CC2)CN(c4c3cc(cc4)F)C(=O)c5ccc(nc5)Br)Cl"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EWS 
_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        "(6-bromanylpyridin-3-yl)-[1'-[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-5-fluoranyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EWS "Create component" 2025-09-02 PDBC 
A1EWS "Initial release"  2025-11-05 RCSB 
# 
