data_A1D8F
# 
_chem_comp.id                                    A1D8F 
_chem_comp.name                                  "methyl 4-[(1~{E})-7-methyl-3-methylidene-octa-1,6-dienyl]-3,5-bis(oxidanyl)benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-22 
_chem_comp.pdbx_modified_date                    2025-10-06 
_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                        302.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8F 
_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        8ZLT 
_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 
A1D8F C02  C1  C 0 1 N N N N N N 45.271 8.656  43.994 4.982  0.434  0.302  C02  A1D8F 1  
A1D8F C04  C2  C 0 1 N N N N N N 44.663 9.514  46.030 7.036  -0.207 1.337  C04  A1D8F 2  
A1D8F C05  C3  C 0 1 Y N N N N N 45.562 8.704  42.494 3.535  0.288  0.056  C05  A1D8F 3  
A1D8F C06  C4  C 0 1 Y N N N N N 45.326 9.857  41.775 2.882  1.168  -0.813 C06  A1D8F 4  
A1D8F C07  C5  C 0 1 Y N N N N N 45.571 9.897  40.409 1.528  1.034  -1.045 C07  A1D8F 5  
A1D8F C08  C6  C 0 1 Y N N N N N 46.041 8.773  39.741 0.806  0.013  -0.408 C08  A1D8F 6  
A1D8F C09  C7  C 0 1 N N N N N N 46.360 8.779  38.244 -0.635 -0.133 -0.654 C09  A1D8F 7  
A1D8F C10  C8  C 0 1 N N N N N N 46.060 9.796  37.450 -1.144 -1.337 -0.985 C10  A1D8F 8  
A1D8F C11  C9  C 0 1 N N N N N N 46.496 9.717  35.994 -2.581 -1.482 -1.230 C11  A1D8F 9  
A1D8F C12  C10 C 0 1 N N N N N N 46.647 11.135 35.426 -3.490 -0.287 -1.111 C12  A1D8F 10 
A1D8F C13  C11 C 0 1 N N N N N N 48.077 11.316 34.882 -3.907 -0.105 0.350  C13  A1D8F 11 
A1D8F C14  C12 C 0 1 N N N N N N 48.348 12.762 34.445 -4.816 1.091  0.468  C14  A1D8F 12 
A1D8F C15  C13 C 0 1 N N N N N N 49.357 13.019 33.322 -5.998 0.963  1.018  C15  A1D8F 13 
A1D8F C16  C14 C 0 1 N N N N N N 49.682 14.474 32.937 -6.448 -0.380 1.533  C16  A1D8F 14 
A1D8F C17  C15 C 0 1 N N N N N N 49.873 11.894 32.422 -6.907 2.158  1.137  C17  A1D8F 15 
A1D8F C18  C16 C 0 1 N N N N N N 45.652 8.769  35.146 -3.084 -2.673 -1.557 C18  A1D8F 16 
A1D8F C19  C17 C 0 1 Y N N N N N 46.299 7.621  40.467 1.464  -0.869 0.464  C19  A1D8F 17 
A1D8F C20  C18 C 0 1 Y N N N N N 46.044 7.581  41.834 2.819  -0.733 0.688  C20  A1D8F 18 
A1D8F O01  O1  O 0 1 N N N N N N 45.017 7.617  44.499 5.606  1.319  -0.251 O01  A1D8F 19 
A1D8F O03  O2  O 0 1 N N N N N N 45.266 9.799  44.789 5.611  -0.410 1.143  O03  A1D8F 20 
A1D8F O21  O3  O 0 1 N N N N N N 46.788 6.481  39.819 0.768  -1.859 1.082  O21  A1D8F 21 
A1D8F O22  O4  O 0 1 N N N N N N 45.326 11.108 39.749 0.895  1.890  -1.889 O22  A1D8F 22 
A1D8F H042 H1  H 0 0 N N N N N N 44.661 10.420 46.654 7.417  -0.951 2.036  H042 A1D8F 23 
A1D8F H043 H2  H 0 0 N N N N N N 43.628 9.180  45.866 7.551  -0.308 0.382  H043 A1D8F 24 
A1D8F H041 H3  H 0 0 N N N N N N 45.229 8.719  46.539 7.209  0.791  1.740  H041 A1D8F 25 
A1D8F H061 H4  H 0 0 N N N N N N 44.948 10.735 42.278 3.439  1.954  -1.302 H061 A1D8F 26 
A1D8F H091 H5  H 0 0 N N N N N N 46.851 7.917  37.817 -1.287 0.724  -0.569 H091 A1D8F 27 
A1D8F H101 H6  H 0 0 N N N N N N 45.523 10.655 37.824 -0.492 -2.194 -1.070 H101 A1D8F 28 
A1D8F H122 H7  H 0 0 N N N N N N 45.923 11.284 34.612 -2.965 0.605  -1.453 H122 A1D8F 29 
A1D8F H121 H8  H 0 0 N N N N N N 46.461 11.871 36.222 -4.378 -0.443 -1.725 H121 A1D8F 30 
A1D8F H131 H9  H 0 0 N N N N N N 48.794 11.043 35.670 -4.432 -0.997 0.691  H131 A1D8F 31 
A1D8F H132 H10 H 0 0 N N N N N N 48.214 10.652 34.016 -3.020 0.051  0.964  H132 A1D8F 32 
A1D8F H142 H11 H 0 0 N N N N N N 47.836 13.585 34.922 -4.493 2.053  0.100  H142 A1D8F 33 
A1D8F H162 H12 H 0 0 N N N N N N 50.419 14.482 32.120 -5.760 -0.723 2.306  H162 A1D8F 34 
A1D8F H161 H13 H 0 0 N N N N N N 48.763 14.980 32.606 -7.450 -0.291 1.953  H161 A1D8F 35 
A1D8F H163 H14 H 0 0 N N N N N N 50.097 15.000 33.810 -6.461 -1.098 0.713  H163 A1D8F 36 
A1D8F H172 H15 H 0 0 N N N N N N 50.584 12.306 31.691 -7.531 2.230  0.246  H172 A1D8F 37 
A1D8F H173 H16 H 0 0 N N N N N N 50.378 11.135 33.037 -7.542 2.047  2.016  H173 A1D8F 38 
A1D8F H171 H17 H 0 0 N N N N N N 49.027 11.432 31.891 -6.307 3.063  1.234  H171 A1D8F 39 
A1D8F H182 H18 H 0 0 N N N N N N 45.214 9.116  34.222 -4.143 -2.780 -1.738 H182 A1D8F 40 
A1D8F H181 H19 H 0 0 N N N N N N 45.493 7.751  35.470 -2.432 -3.530 -1.642 H181 A1D8F 41 
A1D8F H201 H20 H 0 0 N N N N N N 46.222 6.670  42.386 3.327  -1.414 1.355  H201 A1D8F 42 
A1D8F H211 H21 H 0 0 N N N N N N 46.911 5.784  40.453 0.737  -2.688 0.585  H211 A1D8F 43 
A1D8F H221 H22 H 0 0 N N N N N N 45.529 11.013 38.826 0.882  1.595  -2.810 H221 A1D8F 44 
# 
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 
A1D8F C02 C05  SING N N 1  
A1D8F C02 O01  DOUB N N 2  
A1D8F C02 O03  SING N N 3  
A1D8F C04 O03  SING N N 4  
A1D8F C05 C06  DOUB Y N 5  
A1D8F C05 C20  SING Y N 6  
A1D8F C06 C07  SING Y N 7  
A1D8F C07 C08  DOUB Y N 8  
A1D8F C07 O22  SING N N 9  
A1D8F C08 C09  SING N N 10 
A1D8F C08 C19  SING Y N 11 
A1D8F C09 C10  DOUB N E 12 
A1D8F C10 C11  SING N N 13 
A1D8F C11 C12  SING N N 14 
A1D8F C11 C18  DOUB N N 15 
A1D8F C12 C13  SING N N 16 
A1D8F C13 C14  SING N N 17 
A1D8F C14 C15  DOUB N N 18 
A1D8F C15 C16  SING N N 19 
A1D8F C15 C17  SING N N 20 
A1D8F C19 C20  DOUB Y N 21 
A1D8F C19 O21  SING N N 22 
A1D8F C04 H042 SING N N 23 
A1D8F C04 H043 SING N N 24 
A1D8F C04 H041 SING N N 25 
A1D8F C06 H061 SING N N 26 
A1D8F C09 H091 SING N N 27 
A1D8F C10 H101 SING N N 28 
A1D8F C12 H122 SING N N 29 
A1D8F C12 H121 SING N N 30 
A1D8F C13 H131 SING N N 31 
A1D8F C13 H132 SING N N 32 
A1D8F C14 H142 SING N N 33 
A1D8F C16 H162 SING N N 34 
A1D8F C16 H161 SING N N 35 
A1D8F C16 H163 SING N N 36 
A1D8F C17 H172 SING N N 37 
A1D8F C17 H173 SING N N 38 
A1D8F C17 H171 SING N N 39 
A1D8F C18 H182 SING N N 40 
A1D8F C18 H181 SING N N 41 
A1D8F C20 H201 SING N N 42 
A1D8F O21 H211 SING N N 43 
A1D8F O22 H221 SING N N 44 
# 
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 
A1D8F InChI            InChI                1.06  "InChI=1S/C18H22O4/c1-12(2)6-5-7-13(3)8-9-15-16(19)10-14(11-17(15)20)18(21)22-4/h6,8-11,19-20H,3,5,7H2,1-2,4H3" 
A1D8F InChIKey         InChI                1.06  PSKNWWGSUGMQHR-UHFFFAOYSA-N                                                                                     
A1D8F SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1cc(O)c(\C=C\C(=C)CCC=C(C)C)c(O)c1"                                                                    
A1D8F SMILES           CACTVS               3.385 "COC(=O)c1cc(O)c(C=CC(=C)CCC=C(C)C)c(O)c1"                                                                      
A1D8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=C)/C=C/c1c(cc(cc1O)C(=O)OC)O)C"                                                                      
A1D8F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=C)C=Cc1c(cc(cc1O)C(=O)OC)O)C"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D8F 
_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        "methyl 4-[(1~{E})-7-methyl-3-methylidene-octa-1,6-dienyl]-3,5-bis(oxidanyl)benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8F "Create component" 2024-05-22 PDBC 
A1D8F "Initial release"  2025-08-13 RCSB 
A1D8F "Modify synonyms"  2025-10-06 PDBC 
# 
