data_A1JTY
# 
_chem_comp.id                                    A1JTY 
_chem_comp.name                                  "Bempedoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H36 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,2,14,14-tetramethyl-8-oxidanyl-pentadecanedioic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-11-06 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        344.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JTY 
_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        9T5S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JTY C4   C1  C 0 1 N N N N N N -15.849 14.553 22.549 -7.422  -0.855 -1.628 C4   A1JTY 1  
A1JTY C5   C2  C 0 1 N N N N N N -15.107 13.902 24.854 -7.547  -1.414 0.803  C5   A1JTY 2  
A1JTY C6   C3  C 0 1 N N N N N N -13.597 13.454 22.882 -6.240  0.575  0.045  C6   A1JTY 3  
A1JTY C7   C4  C 0 1 N N N N N N -12.574 12.914 23.885 -4.991  -0.298 -0.091 C7   A1JTY 4  
A1JTY C8   C5  C 0 1 N N N N N N -11.947 14.013 24.737 -3.745  0.551  0.168  C8   A1JTY 5  
A1JTY C10  C6  C 0 1 N N N N N N -9.812  14.965 25.781 -1.249  0.528  0.292  C10  A1JTY 6  
A1JTY C13  C7  C 0 1 N N N N N N -8.653  17.250 25.575 1.249   0.528  0.292  C13  A1JTY 7  
A1JTY C15  C8  C 0 1 N N N N N N -8.558  19.056 27.332 3.744   0.551  0.168  C15  A1JTY 8  
A1JTY C17  C9  C 0 1 N N N N N N -9.840  18.709 29.490 6.240   0.575  0.045  C17  A1JTY 9  
A1JTY C20  C10 C 0 1 N N N N N N -11.262 18.299 31.534 7.422   -0.855 -1.628 C20  A1JTY 10 
A1JTY C21  C11 C 0 1 N N N N N N -9.019  19.315 31.782 8.716   0.586  -0.081 C21  A1JTY 11 
A1JTY C11  C12 C 0 1 N N N N N N -8.661  15.774 25.200 0.000   -0.345 0.156  C11  A1JTY 12 
A1JTY C14  C13 C 0 1 N N N N N N -8.289  17.592 27.018 2.495   -0.322 0.032  C14  A1JTY 13 
A1JTY C16  C14 C 0 1 N N N N N N -8.676  19.421 28.808 4.991   -0.298 -0.091 C16  A1JTY 14 
A1JTY C18  C15 C 0 1 N N N N N N -10.255 19.254 30.880 7.486   -0.274 -0.215 C18  A1JTY 15 
A1JTY C19  C16 C 0 1 N N N N N N -10.864 20.657 30.750 7.547   -1.414 0.803  C19  A1JTY 16 
A1JTY C2   C17 C 0 1 N N N N N N -15.813 12.166 23.189 -8.716  0.586  -0.081 C2   A1JTY 17 
A1JTY C3   C18 C 0 1 N N N N N N -15.070 13.513 23.370 -7.486  -0.274 -0.215 C3   A1JTY 18 
A1JTY C9   C19 C 0 1 N N N N N N -10.425 13.972 24.799 -2.495  -0.322 0.032  C9   A1JTY 19 
A1JTY O1   O1  O 0 1 N N N N N N -16.849 11.992 23.872 -9.933  0.050  -0.267 O1   A1JTY 20 
A1JTY O12  O2  O 0 1 N N N N N N -7.423  15.162 25.575 -0.000  -1.340 1.182  O12  A1JTY 21 
A1JTY O22  O3  O 0 1 N N N N N N -8.469  18.226 32.023 8.608   1.757  0.194  O22  A1JTY 22 
A1JTY O23  O4  O 0 1 N N N N N N -8.708  20.425 32.218 9.933   0.050  -0.267 O23  A1JTY 23 
A1JTY O24  O5  O 0 1 N N N N N N -15.346 11.389 22.348 -8.608  1.757  0.194  O24  A1JTY 24 
A1JTY H4C  H1  H 0 1 N N N N N N -16.891 14.591 22.898 -6.531  -1.477 -1.725 H4C  A1JTY 25 
A1JTY H4B  H2  H 0 1 N N N N N N -15.384 15.542 22.675 -8.309  -1.460 -1.813 H4B  A1JTY 26 
A1JTY H4A  H3  H 0 1 N N N N N N -15.829 14.271 21.486 -7.378  -0.043 -2.354 H4A  A1JTY 27 
A1JTY H5C  H4  H 0 1 N N N N N N -14.550 13.158 25.443 -6.657  -2.036 0.706  H5C  A1JTY 28 
A1JTY H5A  H5  H 0 1 N N N N N N -14.647 14.893 24.985 -7.593  -1.000 1.811  H5A  A1JTY 29 
A1JTY H5B  H6  H 0 1 N N N N N N -16.151 13.934 25.199 -8.435  -2.019 0.618  H5B  A1JTY 30 
A1JTY H6B  H7  H 0 1 N N N N N N -13.564 12.811 21.990 -6.286  0.989  1.052  H6B  A1JTY 31 
A1JTY H6A  H8  H 0 1 N N N N N N -13.293 14.475 22.609 -6.196  1.388  -0.680 H6A  A1JTY 32 
A1JTY H7A  H9  H 0 1 N N N N N N -13.078 12.198 24.550 -5.034  -1.110 0.634  H7A  A1JTY 33 
A1JTY H7B  H10 H 0 1 N N N N N N -11.775 12.400 23.330 -4.945  -0.712 -1.098 H7B  A1JTY 34 
A1JTY H8A  H11 H 0 1 N N N N N N -12.248 14.985 24.320 -3.701  1.364  -0.557 H8A  A1JTY 35 
A1JTY H8B  H12 H 0 1 N N N N N N -12.336 13.917 25.762 -3.790  0.966  1.176  H8B  A1JTY 36 
A1JTY H10A H13 H 0 0 N N N N N N -10.598 15.663 26.104 -1.295  0.942  1.299  H10A A1JTY 37 
A1JTY H10B H14 H 0 0 N N N N N N -9.438  14.406 26.651 -1.206  1.340  -0.433 H10B A1JTY 38 
A1JTY H13A H15 H 0 0 N N N N N N -7.928  17.756 24.920 1.206   1.340  -0.433 H13A A1JTY 39 
A1JTY H13B H16 H 0 0 N N N N N N -9.660  17.648 25.383 1.295   0.942  1.299  H13B A1JTY 40 
A1JTY H15B H17 H 0 0 N N N N N N -7.734  19.647 26.906 3.701   1.364  -0.557 H15B A1JTY 41 
A1JTY H15A H18 H 0 0 N N N N N N -9.502  19.336 26.841 3.790   0.966  1.176  H15A A1JTY 42 
A1JTY H17B H19 H 0 0 N N N N N N -10.714 18.783 28.826 6.196   1.388  -0.680 H17B A1JTY 43 
A1JTY H17A H20 H 0 0 N N N N N N -9.561  17.652 29.613 6.286   0.989  1.052  H17A A1JTY 44 
A1JTY H20B H21 H 0 0 N N N N N N -11.553 18.691 32.520 7.378   -0.043 -2.354 H20B A1JTY 45 
A1JTY H20C H22 H 0 0 N N N N N N -12.154 18.214 30.896 8.309   -1.460 -1.813 H20C A1JTY 46 
A1JTY H20A H23 H 0 0 N N N N N N -10.801 17.307 31.655 6.531   -1.477 -1.725 H20A A1JTY 47 
A1JTY H11  H24 H 0 1 N N N N N N -8.751  15.721 24.105 0.000   -0.830 -0.820 H11  A1JTY 48 
A1JTY H14B H25 H 0 0 N N N N N N -8.888  16.966 27.695 2.539   -1.134 0.758  H14B A1JTY 49 
A1JTY H14A H26 H 0 0 N N N N N N -7.220  17.384 27.175 2.449   -0.736 -0.975 H14A A1JTY 50 
A1JTY H16B H27 H 0 0 N N N N N N -7.742  19.140 29.317 5.034   -1.110 0.634  H16B A1JTY 51 
A1JTY H16A H28 H 0 0 N N N N N N -8.827  20.507 28.893 4.945   -0.712 -1.098 H16A A1JTY 52 
A1JTY H19A H29 H 0 0 N N N N N N -11.152 21.026 31.745 6.657   -2.036 0.706  H19A A1JTY 53 
A1JTY H19C H30 H 0 0 N N N N N N -10.123 21.338 30.306 8.435   -2.019 0.618  H19C A1JTY 54 
A1JTY H19B H31 H 0 0 N N N N N N -11.754 20.612 30.105 7.593   -1.000 1.811  H19B A1JTY 55 
A1JTY H9B  H32 H 0 1 N N N N N N -10.119 12.958 25.097 -2.539  -1.134 0.758  H9B  A1JTY 56 
A1JTY H9A  H33 H 0 1 N N N N N N -10.033 14.193 23.795 -2.449  -0.736 -0.975 H9A  A1JTY 57 
A1JTY H1   H34 H 0 1 N N N N N N -17.239 11.155 23.649 -10.692 0.641  -0.170 H1   A1JTY 58 
A1JTY H12  H35 H 0 1 N N N N N N -7.439  14.242 25.337 -0.000  -0.980 2.079  H12  A1JTY 59 
A1JTY H2   H36 H 0 1 N N N N N N -7.956  20.341 32.792 10.692  0.641  -0.170 H2   A1JTY 60 
# 
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 
A1JTY O24 C2   DOUB N N 1  
A1JTY C4  C3   SING N N 2  
A1JTY C6  C3   SING N N 3  
A1JTY C6  C7   SING N N 4  
A1JTY C2  C3   SING N N 5  
A1JTY C2  O1   SING N N 6  
A1JTY C3  C5   SING N N 7  
A1JTY C7  C8   SING N N 8  
A1JTY C8  C9   SING N N 9  
A1JTY C9  C10  SING N N 10 
A1JTY C11 C13  SING N N 11 
A1JTY C11 O12  SING N N 12 
A1JTY C11 C10  SING N N 13 
A1JTY C13 C14  SING N N 14 
A1JTY C14 C15  SING N N 15 
A1JTY C15 C16  SING N N 16 
A1JTY C16 C17  SING N N 17 
A1JTY C17 C18  SING N N 18 
A1JTY C19 C18  SING N N 19 
A1JTY C18 C20  SING N N 20 
A1JTY C18 C21  SING N N 21 
A1JTY C21 O22  DOUB N N 22 
A1JTY C21 O23  SING N N 23 
A1JTY C4  H4C  SING N N 24 
A1JTY C4  H4B  SING N N 25 
A1JTY C4  H4A  SING N N 26 
A1JTY C5  H5C  SING N N 27 
A1JTY C5  H5A  SING N N 28 
A1JTY C5  H5B  SING N N 29 
A1JTY C6  H6B  SING N N 30 
A1JTY C6  H6A  SING N N 31 
A1JTY C7  H7A  SING N N 32 
A1JTY C7  H7B  SING N N 33 
A1JTY C8  H8A  SING N N 34 
A1JTY C8  H8B  SING N N 35 
A1JTY C10 H10A SING N N 36 
A1JTY C10 H10B SING N N 37 
A1JTY C13 H13A SING N N 38 
A1JTY C13 H13B SING N N 39 
A1JTY C15 H15B SING N N 40 
A1JTY C15 H15A SING N N 41 
A1JTY C17 H17B SING N N 42 
A1JTY C17 H17A SING N N 43 
A1JTY C20 H20B SING N N 44 
A1JTY C20 H20C SING N N 45 
A1JTY C20 H20A SING N N 46 
A1JTY C11 H11  SING N N 47 
A1JTY C14 H14B SING N N 48 
A1JTY C14 H14A SING N N 49 
A1JTY C16 H16B SING N N 50 
A1JTY C16 H16A SING N N 51 
A1JTY C19 H19A SING N N 52 
A1JTY C19 H19C SING N N 53 
A1JTY C19 H19B SING N N 54 
A1JTY C9  H9B  SING N N 55 
A1JTY C9  H9A  SING N N 56 
A1JTY O1  H1   SING N N 57 
A1JTY O12 H12  SING N N 58 
A1JTY O23 H2   SING N N 59 
# 
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 
A1JTY InChI            InChI                1.06  "InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)" 
A1JTY InChIKey         InChI                1.06  HYHMLYSLQUKXKP-UHFFFAOYSA-N                                                                                                 
A1JTY SMILES_CANONICAL CACTVS               3.385 "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O"                                                                                  
A1JTY SMILES           CACTVS               3.385 "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O"                                                                                  
A1JTY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O"                                                                                  
A1JTY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JTY 
_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        "2,2,14,14-tetramethyl-8-oxidanyl-pentadecanedioic 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 
A1JTY "Create component" 2025-11-06 PDBE 
A1JTY "Initial release"  2025-12-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JTY 
_pdbx_chem_comp_synonyms.name         "2,2,14,14-tetramethyl-8-oxidanyl-pentadecanedioic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
