data_A1D6W
# 
_chem_comp.id                                    A1D6W 
_chem_comp.name                                  "(~{Z})-3-(4-~{tert}-butylphenyl)-~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMG9810 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_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                        337.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6W 
_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        9W4T 
_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 
A1D6W C01 C1  C 0 1 N N N N N N 101.717 110.267 110.286 4.439  2.642  -1.391 C01 A1D6W 1  
A1D6W C02 C2  C 0 1 N N N N N N 102.865 109.305 110.661 4.605  2.003  -0.012 C02 A1D6W 2  
A1D6W C03 C3  C 0 1 N N N N N N 103.974 109.383 109.588 6.094  1.871  0.313  C03 A1D6W 3  
A1D6W C04 C4  C 0 1 N N N N N N 102.331 107.857 110.775 3.929  2.881  1.043  C04 A1D6W 4  
A1D6W C05 C5  C 0 1 Y N N N N N 103.450 109.750 112.021 3.968  0.637  -0.011 C05 A1D6W 5  
A1D6W C06 C6  C 0 1 Y N N N N N 102.952 109.236 113.213 2.931  0.361  0.863  C06 A1D6W 6  
A1D6W C07 C7  C 0 1 Y N N N N N 103.480 109.649 114.432 2.342  -0.886 0.869  C07 A1D6W 7  
A1D6W C08 C8  C 0 1 Y N N N N N 104.511 110.574 114.437 2.796  -1.873 -0.011 C08 A1D6W 8  
A1D6W C09 C9  C 0 1 Y N N N N N 105.000 111.093 113.243 3.845  -1.587 -0.891 C09 A1D6W 9  
A1D6W C10 C10 C 0 1 Y N N N N N 104.471 110.682 112.028 4.419  -0.334 -0.889 C10 A1D6W 10 
A1D6W C11 C11 C 0 1 N N N N N N 105.132 111.092 115.746 2.174  -3.207 -0.010 C11 A1D6W 11 
A1D6W C12 C12 C 0 1 N N N N N N 105.258 110.203 116.715 0.842  -3.330 0.160  C12 A1D6W 12 
A1D6W C13 C13 C 0 1 N N N N N N 105.143 108.822 117.352 -0.026 -2.161 0.009  C13 A1D6W 13 
A1D6W C16 C14 C 0 1 Y N N N N N 105.651 107.431 119.501 -2.151 -1.115 0.240  C16 A1D6W 14 
A1D6W C17 C15 C 0 1 Y N N N N N 106.528 107.337 120.584 -3.504 -1.242 -0.046 C17 A1D6W 15 
A1D6W C18 C16 C 0 1 Y N N N N N 106.525 106.165 121.392 -4.310 -0.116 -0.100 C18 A1D6W 16 
A1D6W C19 C17 C 0 1 Y N N N N N 105.652 105.125 121.122 -3.761 1.140  0.133  C19 A1D6W 17 
A1D6W C20 C18 C 0 1 Y N N N N N 104.752 105.217 120.025 -2.410 1.263  0.417  C20 A1D6W 18 
A1D6W C21 C19 C 0 1 Y N N N N N 104.756 106.371 119.232 -1.606 0.140  0.470  C21 A1D6W 19 
A1D6W C23 C20 C 0 1 N N N N N N 106.425 103.956 123.063 -5.807 2.135  -0.563 C23 A1D6W 20 
A1D6W C24 C21 C 0 1 N N N N N N 106.839 105.346 123.524 -6.482 0.851  -0.062 C24 A1D6W 21 
A1D6W N15 N1  N 0 1 N N N N N N 105.672 108.661 118.707 -1.338 -2.253 0.301  N15 A1D6W 22 
A1D6W O14 O1  O 0 1 N N N N N N 104.645 107.952 116.732 0.438  -1.105 -0.379 O14 A1D6W 23 
A1D6W O22 O2  O 0 1 N N N N N N 105.624 103.938 121.915 -4.538 2.258  0.089  O22 A1D6W 24 
A1D6W O25 O3  O 0 1 N N N N N N 107.420 106.073 122.491 -5.634 -0.257 -0.384 O25 A1D6W 25 
A1D6W H1  H1  H 0 1 N N N N N N 100.927 110.212 111.050 4.899  3.630  -1.392 H1  A1D6W 26 
A1D6W H2  H2  H 0 1 N N N N N N 102.103 111.295 110.232 4.920  2.016  -2.143 H2  A1D6W 27 
A1D6W H3  H3  H 0 1 N N N N N N 101.302 109.979 109.309 3.378  2.736  -1.623 H3  A1D6W 28 
A1D6W H4  H4  H 0 1 N N N N N N 104.792 108.698 109.855 6.555  2.859  0.313  H4  A1D6W 29 
A1D6W H5  H5  H 0 1 N N N N N N 103.559 109.096 108.611 6.213  1.415  1.296  H5  A1D6W 30 
A1D6W H6  H6  H 0 1 N N N N N N 104.360 110.412 109.534 6.576  1.245  -0.438 H6  A1D6W 31 
A1D6W H7  H7  H 0 1 N N N N N N 101.543 107.816 111.541 2.868  2.975  0.811  H7  A1D6W 32 
A1D6W H8  H8  H 0 1 N N N N N N 101.917 107.542 109.806 4.047  2.425  2.026  H8  A1D6W 33 
A1D6W H9  H9  H 0 1 N N N N N N 103.154 107.184 111.058 4.389  3.869  1.042  H9  A1D6W 34 
A1D6W H10 H10 H 0 1 N N N N N N 102.151 108.512 113.192 2.582  1.125  1.542  H10 A1D6W 35 
A1D6W H11 H11 H 0 1 N N N N N N 103.092 109.255 115.360 1.533  -1.099 1.552  H11 A1D6W 36 
A1D6W H12 H12 H 0 1 N N N N N N 105.797 111.821 113.262 4.201  -2.345 -1.573 H12 A1D6W 37 
A1D6W H13 H13 H 0 1 N N N N N N 104.851 111.084 111.101 5.226  -0.110 -1.571 H13 A1D6W 38 
A1D6W H14 H14 H 0 1 N N N N N N 105.445 112.119 115.865 2.784  -4.088 -0.146 H14 A1D6W 39 
A1D6W H15 H15 H 0 1 N N N N N N 107.204 108.149 120.807 -3.928 -2.219 -0.227 H15 A1D6W 40 
A1D6W H16 H16 H 0 1 N N N N N N 104.073 104.406 119.806 -1.984 2.240  0.595  H16 A1D6W 41 
A1D6W H17 H17 H 0 1 N N N N N N 104.067 106.452 118.405 -0.554 0.240  0.692  H17 A1D6W 42 
A1D6W H18 H18 H 0 1 N N N N N N 105.866 103.476 123.879 -5.661 2.077  -1.642 H18 A1D6W 43 
A1D6W H19 H19 H 0 1 N N N N N N 107.337 103.378 122.854 -6.430 2.996  -0.322 H19 A1D6W 44 
A1D6W H20 H20 H 0 1 N N N N N N 107.565 105.249 124.345 -6.621 0.905  1.017  H20 A1D6W 45 
A1D6W H21 H21 H 0 1 N N N N N N 105.949 105.884 123.883 -7.448 0.729  -0.552 H21 A1D6W 46 
A1D6W H22 H22 H 0 1 N N N N N N 106.087 109.467 119.130 -1.720 -3.109 0.553  H22 A1D6W 47 
A1D6W H23 H23 H 0 1 N N N N N N 105.689 110.790 117.512 0.415  -4.291 0.407  H23 A1D6W 48 
# 
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 
A1D6W C03 C02 SING N N 1  
A1D6W C01 C02 SING N N 2  
A1D6W C02 C04 SING N N 3  
A1D6W C02 C05 SING N N 4  
A1D6W C05 C10 DOUB Y N 5  
A1D6W C05 C06 SING Y N 6  
A1D6W C10 C09 SING Y N 7  
A1D6W C06 C07 DOUB Y N 8  
A1D6W C09 C08 DOUB Y N 9  
A1D6W C07 C08 SING Y N 10 
A1D6W C08 C11 SING N N 11 
A1D6W C11 C12 DOUB N E 12 
A1D6W C12 C13 SING N N 13 
A1D6W O14 C13 DOUB N N 14 
A1D6W C13 N15 SING N N 15 
A1D6W N15 C16 SING N N 16 
A1D6W C21 C16 DOUB Y N 17 
A1D6W C21 C20 SING Y N 18 
A1D6W C16 C17 SING Y N 19 
A1D6W C20 C19 DOUB Y N 20 
A1D6W C17 C18 DOUB Y N 21 
A1D6W C19 C18 SING Y N 22 
A1D6W C19 O22 SING N N 23 
A1D6W C18 O25 SING N N 24 
A1D6W O22 C23 SING N N 25 
A1D6W O25 C24 SING N N 26 
A1D6W C23 C24 SING N N 27 
A1D6W C01 H1  SING N N 28 
A1D6W C01 H2  SING N N 29 
A1D6W C01 H3  SING N N 30 
A1D6W C03 H4  SING N N 31 
A1D6W C03 H5  SING N N 32 
A1D6W C03 H6  SING N N 33 
A1D6W C04 H7  SING N N 34 
A1D6W C04 H8  SING N N 35 
A1D6W C04 H9  SING N N 36 
A1D6W C06 H10 SING N N 37 
A1D6W C07 H11 SING N N 38 
A1D6W C09 H12 SING N N 39 
A1D6W C10 H13 SING N N 40 
A1D6W C11 H14 SING N N 41 
A1D6W C17 H15 SING N N 42 
A1D6W C20 H16 SING N N 43 
A1D6W C21 H17 SING N N 44 
A1D6W C23 H18 SING N N 45 
A1D6W C23 H19 SING N N 46 
A1D6W C24 H20 SING N N 47 
A1D6W C24 H21 SING N N 48 
A1D6W N15 H22 SING N N 49 
A1D6W C12 H23 SING N N 50 
# 
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 
A1D6W InChI            InChI                1.06  "InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)" 
A1D6W InChIKey         InChI                1.06  GZTFUVZVLYUPRG-UHFFFAOYSA-N                                                                                                        
A1D6W SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc3OCCOc3c2)cc1"                                                                                      
A1D6W SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3OCCOc3c2)cc1"                                                                                        
A1D6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)/C=C\C(=O)Nc2ccc3c(c2)OCCO3"                                                                                    
A1D6W SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)OCCO3"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D6W 
_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        "(~{Z})-3-(4-~{tert}-butylphenyl)-~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6W "Create component"              2024-03-22 PDBC 
A1D6W "Modify model coordinates code" 2025-08-08 PDBC 
A1D6W "Initial release"               2025-11-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6W 
_pdbx_chem_comp_synonyms.name         AMG9810 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
