data_A1ECX
# 
_chem_comp.id                                    A1ECX 
_chem_comp.name                                  "2-[(~{E})-heptadec-10-enyl]-6-oxidanyl-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        374.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECX 
_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        9JQK 
_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 
A1ECX C4  C1  C 0 1 Y N N N N N -39.814 -21.040 7.055  -6.637 1.845  1.567  C4  A1ECX 1  
A1ECX C5  C2  C 0 1 Y N N N N N -41.038 -20.681 6.530  -7.655 2.668  1.115  C5  A1ECX 2  
A1ECX C6  C3  C 0 1 Y N N N N N -41.516 -19.404 6.700  -8.361 2.343  -0.026 C6  A1ECX 3  
A1ECX C7  C4  C 0 1 Y N N N N N -40.756 -18.455 7.388  -8.055 1.187  -0.728 C7  A1ECX 4  
A1ECX C8  C5  C 0 1 N N N N N N -37.675 -20.606 8.290  -5.199 -0.191 1.372  C8  A1ECX 5  
A1ECX C10 C6  C 0 1 N N N N N N -38.517 -21.452 10.556 -2.770 -0.729 1.143  C10 A1ECX 6  
A1ECX C13 C7  C 0 1 N N N N N N -37.710 -19.592 13.528 0.955  -0.906 0.185  C13 A1ECX 7  
A1ECX C15 C8  C 0 1 N N N N N N -40.045 -19.711 14.575 3.384  -1.444 -0.044 C15 A1ECX 8  
A1ECX C17 C9  C 0 1 N N N N N N -40.369 -21.942 15.682 5.794  -1.987 -0.262 C17 A1ECX 9  
A1ECX C20 C10 C 0 1 N N N N N N -39.141 -21.333 18.725 8.625  0.056  0.177  C20 A1ECX 10 
A1ECX C21 C11 C 0 1 N N N N N N -39.299 -19.811 18.725 9.922  0.417  -0.551 C21 A1ECX 11 
A1ECX C22 C12 C 0 1 N N N N N N -40.443 -19.296 19.586 10.405 1.790  -0.080 C22 A1ECX 12 
A1ECX C24 C13 C 0 1 N N N N N N -39.718 -16.904 20.021 12.185 3.524  -0.338 C24 A1ECX 13 
A1ECX O1  O1  O 0 1 N N N N N N -39.099 -16.557 8.654  -7.233 -1.926 -0.734 O1  A1ECX 14 
A1ECX C1  C14 C 0 1 N N N N N N -38.692 -17.739 8.687  -6.686 -0.878 -1.014 C1  A1ECX 15 
A1ECX C2  C15 C 0 1 Y N N N N N -39.499 -18.795 7.924  -7.025 0.350  -0.273 C2  A1ECX 16 
A1ECX C3  C16 C 0 1 Y N N N N N -39.026 -20.130 7.767  -6.315 0.695  0.880  C3  A1ECX 17 
A1ECX O2  O2  O 0 1 N N N N N N -41.267 -17.196 7.522  -8.749 0.865  -1.848 O2  A1ECX 18 
A1ECX C9  C17 C 0 1 N N N N N N -37.765 -21.772 9.266  -3.903 0.170  0.644  C9  A1ECX 19 
A1ECX C11 C18 C 0 1 N N N N N N -37.662 -21.476 11.807 -1.474 -0.368 0.414  C11 A1ECX 20 
A1ECX C12 C19 C 0 1 N N N N N N -37.124 -20.117 12.232 -0.341 -1.267 0.914  C12 A1ECX 21 
A1ECX C14 C20 C 0 1 N N N N N N -39.172 -19.195 13.433 2.088  -1.805 0.684  C14 A1ECX 22 
A1ECX C16 C21 C 0 1 N N N N N N -40.503 -21.145 14.423 4.517  -2.343 0.455  C16 A1ECX 23 
A1ECX C18 C22 C 0 1 N N N N N N -40.797 -21.567 16.849 6.865  -1.673 0.424  C18 A1ECX 24 
A1ECX C19 C23 C 0 1 N N N N N N -40.326 -22.092 18.165 8.141  -1.317 -0.293 C19 A1ECX 25 
A1ECX C23 C24 C 0 1 N N N N N N -40.751 -17.826 19.405 11.701 2.151  -0.809 C23 A1ECX 26 
A1ECX O3  O3  O 0 1 N N N N N N -37.714 -18.113 9.335  -5.769 -0.838 -2.000 O3  A1ECX 27 
A1ECX H1  H1  H 0 1 N N N N N N -39.455 -22.049 6.913  -6.090 2.108  2.461  H1  A1ECX 28 
A1ECX H2  H2  H 0 1 N N N N N N -41.623 -21.406 5.983  -7.897 3.570  1.657  H2  A1ECX 29 
A1ECX H3  H3  H 0 1 N N N N N N -42.482 -19.133 6.301  -9.154 2.990  -0.373 H3  A1ECX 30 
A1ECX H5  H4  H 0 1 N N N N N N -37.063 -20.920 7.432  -5.066 -0.046 2.444  H5  A1ECX 31 
A1ECX H6  H5  H 0 1 N N N N N N -37.186 -19.764 8.801  -5.449 -1.233 1.174  H6  A1ECX 32 
A1ECX H10 H6  H 0 1 N N N N N N -38.954 -20.447 10.458 -2.637 -0.584 2.215  H10 A1ECX 33 
A1ECX H9  H7  H 0 1 N N N N N N -39.322 -22.192 10.676 -3.020 -1.771 0.945  H9  A1ECX 34 
A1ECX H15 H8  H 0 1 N N N N N N -37.614 -20.377 14.293 0.822  -1.051 -0.887 H15 A1ECX 35 
A1ECX H16 H9  H 0 1 N N N N N N -37.132 -18.708 13.835 1.205  0.137  0.383  H16 A1ECX 36 
A1ECX H20 H10 H 0 1 N N N N N N -39.469 -19.633 15.509 3.251  -1.589 -1.116 H20 A1ECX 37 
A1ECX H19 H11 H 0 1 N N N N N N -40.938 -19.071 14.640 3.634  -0.402 0.154  H19 A1ECX 38 
A1ECX H23 H12 H 0 1 N N N N N N -39.879 -22.902 15.615 5.826  -1.992 -1.342 H23 A1ECX 39 
A1ECX H27 H13 H 0 1 N N N N N N -38.983 -21.661 19.763 8.808  0.028  1.251  H27 A1ECX 40 
A1ECX H28 H14 H 0 1 N N N N N N -38.256 -21.586 18.122 7.864  0.804  -0.043 H28 A1ECX 41 
A1ECX H30 H15 H 0 1 N N N N N N -38.363 -19.368 19.096 10.683 -0.332 -0.331 H30 A1ECX 42 
A1ECX H29 H16 H 0 1 N N N N N N -39.474 -19.484 17.690 9.739  0.444  -1.625 H29 A1ECX 43 
A1ECX H31 H17 H 0 1 N N N N N N -41.347 -19.870 19.335 9.644  2.538  -0.301 H31 A1ECX 44 
A1ECX H32 H18 H 0 1 N N N N N N -40.182 -19.465 20.641 10.588 1.762  0.994  H32 A1ECX 45 
A1ECX H36 H19 H 0 1 N N N N N N -40.010 -15.858 19.849 11.424 4.273  -0.558 H36 A1ECX 46 
A1ECX H35 H20 H 0 1 N N N N N N -39.656 -17.094 21.103 12.368 3.496  0.736  H35 A1ECX 47 
A1ECX H37 H21 H 0 1 N N N N N N -38.737 -17.091 19.559 13.109 3.781  -0.857 H37 A1ECX 48 
A1ECX H4  H22 H 0 1 N N N N N N -40.632 -16.641 7.958  -8.368 1.223  -2.662 H4  A1ECX 49 
A1ECX H7  H23 H 0 1 N N N N N N -38.281 -22.604 8.763  -4.036 0.025  -0.429 H7  A1ECX 50 
A1ECX H8  H24 H 0 1 N N N N N N -36.743 -22.080 9.530  -3.654 1.213  0.841  H8  A1ECX 51 
A1ECX H11 H25 H 0 1 N N N N N N -38.270 -21.877 12.631 -1.607 -0.513 -0.658 H11 A1ECX 52 
A1ECX H12 H26 H 0 1 N N N N N N -36.806 -22.142 11.625 -1.224 0.674  0.612  H12 A1ECX 53 
A1ECX H14 H27 H 0 1 N N N N N N -36.034 -20.201 12.356 -0.591 -2.309 0.716  H14 A1ECX 54 
A1ECX H13 H28 H 0 1 N N N N N N -37.348 -19.393 11.435 -0.208 -1.122 1.986  H13 A1ECX 55 
A1ECX H18 H29 H 0 1 N N N N N N -39.230 -18.097 13.426 2.221  -1.660 1.757  H18 A1ECX 56 
A1ECX H17 H30 H 0 1 N N N N N N -39.574 -19.589 12.488 1.838  -2.848 0.487  H17 A1ECX 57 
A1ECX H21 H31 H 0 1 N N N N N N -41.561 -21.144 14.120 4.650  -2.198 1.527  H21 A1ECX 58 
A1ECX H22 H32 H 0 1 N N N N N N -39.898 -21.624 13.639 4.267  -3.386 0.258  H22 A1ECX 59 
A1ECX H24 H33 H 0 1 N N N N N N -41.563 -20.806 16.870 6.832  -1.669 1.503  H24 A1ECX 60 
A1ECX H25 H34 H 0 1 N N N N N N -41.155 -22.024 18.885 7.959  -1.290 -1.368 H25 A1ECX 61 
A1ECX H26 H35 H 0 1 N N N N N N -40.037 -23.145 18.037 8.903  -2.066 -0.073 H26 A1ECX 62 
A1ECX H34 H36 H 0 1 N N N N N N -40.807 -17.614 18.327 12.463 1.402  -0.589 H34 A1ECX 63 
A1ECX H33 H37 H 0 1 N N N N N N -41.725 -17.616 19.871 11.519 2.178  -1.883 H33 A1ECX 64 
A1ECX H38 H38 H 0 1 N N N N N N -37.334 -17.372 9.791  -5.580 -1.669 -2.457 H38 A1ECX 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 
A1ECX O1  C1  DOUB N N 1  
A1ECX C1  C2  SING N N 2  
A1ECX C2  C3  DOUB Y N 3  
A1ECX C3  C4  SING Y N 4  
A1ECX C4  C5  DOUB Y N 5  
A1ECX C5  C6  SING Y N 6  
A1ECX C6  C7  DOUB Y N 7  
A1ECX C7  O2  SING N N 8  
A1ECX C3  C8  SING N N 9  
A1ECX C8  C9  SING N N 10 
A1ECX C9  C10 SING N N 11 
A1ECX C10 C11 SING N N 12 
A1ECX C11 C12 SING N N 13 
A1ECX C12 C13 SING N N 14 
A1ECX C13 C14 SING N N 15 
A1ECX C14 C15 SING N N 16 
A1ECX C15 C16 SING N N 17 
A1ECX C16 C17 SING N N 18 
A1ECX C17 C18 DOUB N E 19 
A1ECX C18 C19 SING N N 20 
A1ECX C19 C20 SING N N 21 
A1ECX C20 C21 SING N N 22 
A1ECX C21 C22 SING N N 23 
A1ECX C22 C23 SING N N 24 
A1ECX C23 C24 SING N N 25 
A1ECX C1  O3  SING N N 26 
A1ECX C2  C7  SING Y N 27 
A1ECX C4  H1  SING N N 28 
A1ECX C5  H2  SING N N 29 
A1ECX C6  H3  SING N N 30 
A1ECX C8  H5  SING N N 31 
A1ECX C8  H6  SING N N 32 
A1ECX C10 H10 SING N N 33 
A1ECX C10 H9  SING N N 34 
A1ECX C13 H15 SING N N 35 
A1ECX C13 H16 SING N N 36 
A1ECX C15 H20 SING N N 37 
A1ECX C15 H19 SING N N 38 
A1ECX C17 H23 SING N N 39 
A1ECX C20 H27 SING N N 40 
A1ECX C20 H28 SING N N 41 
A1ECX C21 H30 SING N N 42 
A1ECX C21 H29 SING N N 43 
A1ECX C22 H31 SING N N 44 
A1ECX C22 H32 SING N N 45 
A1ECX C24 H36 SING N N 46 
A1ECX C24 H35 SING N N 47 
A1ECX C24 H37 SING N N 48 
A1ECX O2  H4  SING N N 49 
A1ECX C9  H7  SING N N 50 
A1ECX C9  H8  SING N N 51 
A1ECX C11 H11 SING N N 52 
A1ECX C11 H12 SING N N 53 
A1ECX C12 H14 SING N N 54 
A1ECX C12 H13 SING N N 55 
A1ECX C14 H18 SING N N 56 
A1ECX C14 H17 SING N N 57 
A1ECX C16 H21 SING N N 58 
A1ECX C16 H22 SING N N 59 
A1ECX C18 H24 SING N N 60 
A1ECX C19 H25 SING N N 61 
A1ECX C19 H26 SING N N 62 
A1ECX C23 H34 SING N N 63 
A1ECX C23 H33 SING N N 64 
A1ECX O3  H38 SING N N 65 
# 
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 
A1ECX InChI            InChI                1.06  "InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)" 
A1ECX InChIKey         InChI                1.06  MBYNDKVOZOAOIS-UHFFFAOYSA-N                                                                                                                   
A1ECX SMILES_CANONICAL CACTVS               3.385 "CCCCCC/C=C/CCCCCCCCCc1cccc(O)c1C(O)=O"                                                                                                       
A1ECX SMILES           CACTVS               3.385 "CCCCCCC=CCCCCCCCCCc1cccc(O)c1C(O)=O"                                                                                                         
A1ECX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC/C=C/CCCCCCCCCc1cccc(c1C(=O)O)O"                                                                                                       
A1ECX SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC=CCCCCCCCCCc1cccc(c1C(=O)O)O"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1ECX 
_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        "2-[(~{E})-heptadec-10-enyl]-6-oxidanyl-benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECX "Create component" 2024-10-03 PDBC 
A1ECX "Initial release"  2025-04-23 RCSB 
# 
