data_A1EP8
# 
_chem_comp.id                                    A1EP8 
_chem_comp.name                                  "(2~{R},3~{R})-2-(2-methylpropyl)-3-phenyl-cyclopropane-1,1-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-12 
_chem_comp.pdbx_modified_date                    2026-06-05 
_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                        262.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EP8 
_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        9U73 
_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 
A1EP8 C1  C1  C 0 1 N N N N N N 114.071 -61.106 177.713 2.103  -1.693 -0.605 C1  A1EP8 1  
A1EP8 C2  C2  C 0 1 N N N N N N 114.837 -61.719 178.890 0.956  -0.786 -0.241 C2  A1EP8 2  
A1EP8 C3  C3  C 0 1 N N N N N N 114.123 -61.857 180.245 0.564  -0.786 1.214  C3  A1EP8 3  
A1EP8 C4  C4  C 0 1 N N R N N N 115.798 -62.820 178.536 0.827  0.532  -1.008 C4  A1EP8 4  
A1EP8 C5  C5  C 0 1 N N N N N N 116.027 -63.944 179.582 0.309  1.749  -0.239 C5  A1EP8 5  
A1EP8 C6  C6  C 0 1 N N N N N N 117.151 -64.900 179.096 1.393  2.828  -0.202 C6  A1EP8 6  
A1EP8 C7  C7  C 0 1 N N N N N N 118.361 -64.144 178.498 0.834  4.090  0.457  C7  A1EP8 7  
A1EP8 C8  C8  C 0 1 N N N N N N 116.570 -65.824 178.006 2.591  2.320  0.603  C8  A1EP8 8  
A1EP8 C9  C9  C 0 1 N N R N N N 116.361 -61.407 178.884 -0.159 -0.609 -1.273 C9  A1EP8 9  
A1EP8 C10 C10 C 0 1 Y N N N N N 117.083 -60.652 180.020 -1.566 -0.446 -0.757 C10 A1EP8 10 
A1EP8 C11 C11 C 0 1 Y N N N N N 117.870 -61.292 180.970 -2.294 0.684  -1.078 C11 A1EP8 11 
A1EP8 C12 C12 C 0 1 Y N N N N N 118.491 -60.550 181.969 -3.584 0.833  -0.604 C12 A1EP8 12 
A1EP8 C13 C13 C 0 1 Y N N N N N 118.324 -59.169 182.017 -4.146 -0.149 0.191  C13 A1EP8 13 
A1EP8 C14 C14 C 0 1 Y N N N N N 117.535 -58.534 181.067 -3.418 -1.280 0.511  C14 A1EP8 14 
A1EP8 C15 C15 C 0 1 Y N N N N N 116.919 -59.278 180.073 -2.130 -1.430 0.034  C15 A1EP8 15 
A1EP8 O1  O1  O 0 1 N N N N N N 113.479 -61.853 176.889 2.878  -1.368 -1.473 O1  A1EP8 16 
A1EP8 O2  O2  O 0 1 N N N N N N 113.173 -62.677 180.358 1.243  -1.374 2.022  O2  A1EP8 17 
A1EP8 O3  O3  O 0 1 N N N N N N 114.463 -61.161 181.239 -0.538 -0.132 1.612  O3  A1EP8 18 
A1EP8 O4  O4  O 0 1 N N N N N N 114.036 -59.854 177.574 2.266  -2.860 0.038  O4  A1EP8 19 
A1EP8 H1  H1  H 0 1 N N N N N N 115.855 -63.118 177.479 1.571  0.742  -1.776 H1  A1EP8 20 
A1EP8 H3  H2  H 0 1 N N N N N N 116.321 -63.494 180.542 -0.578 2.142  -0.735 H3  A1EP8 21 
A1EP8 H2  H3  H 0 1 N N N N N N 115.096 -64.514 179.714 0.055  1.454  0.780  H2  A1EP8 22 
A1EP8 H4  H4  H 0 1 N N N N N N 117.492 -65.512 179.944 1.710  3.059  -1.219 H4  A1EP8 23 
A1EP8 H6  H5  H 0 1 N N N N N N 118.791 -63.478 179.260 0.517  3.859  1.474  H6  A1EP8 24 
A1EP8 H5  H6  H 0 1 N N N N N N 119.122 -64.869 178.173 1.607  4.859  0.483  H5  A1EP8 25 
A1EP8 H7  H7  H 0 1 N N N N N N 118.030 -63.548 177.635 -0.019 4.452  -0.116 H7  A1EP8 26 
A1EP8 H10 H8  H 0 1 N N N N N N 115.707 -66.372 178.411 2.990  1.421  0.133  H10 A1EP8 27 
A1EP8 H9  H9  H 0 1 N N N N N N 116.249 -65.219 177.145 3.364  3.089  0.629  H9  A1EP8 28 
A1EP8 H8  H10 H 0 1 N N N N N N 117.340 -66.540 177.684 2.274  2.089  1.620  H8  A1EP8 29 
A1EP8 H11 H11 H 0 1 N N N N N N 116.595 -60.898 177.937 -0.064 -1.148 -2.216 H11 A1EP8 30 
A1EP8 H12 H12 H 0 1 N N N N N N 117.999 -62.364 180.933 -1.855 1.451  -1.699 H12 A1EP8 31 
A1EP8 H13 H13 H 0 1 N N N N N N 119.103 -61.046 182.708 -4.153 1.716  -0.854 H13 A1EP8 32 
A1EP8 H14 H14 H 0 1 N N N N N N 118.807 -58.592 182.792 -5.154 -0.033 0.561  H14 A1EP8 33 
A1EP8 H15 H15 H 0 1 N N N N N N 117.402 -57.463 181.103 -3.857 -2.046 1.132  H15 A1EP8 34 
A1EP8 H16 H16 H 0 1 N N N N N N 116.307 -58.782 179.334 -1.562 -2.316 0.281  H16 A1EP8 35 
A1EP8 H17 H17 H 0 1 N N N N N N 113.910 -61.376 181.981 -0.749 -0.160 2.556  H17 A1EP8 36 
A1EP8 H18 H18 H 0 1 N N N N N N 113.526 -59.635 176.803 3.016  -3.408 -0.230 H18 A1EP8 37 
# 
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 
A1EP8 O1  C1  DOUB N N 1  
A1EP8 O4  C1  SING N N 2  
A1EP8 C1  C2  SING N N 3  
A1EP8 C8  C6  SING N N 4  
A1EP8 C7  C6  SING N N 5  
A1EP8 C4  C9  SING N N 6  
A1EP8 C4  C2  SING N N 7  
A1EP8 C4  C5  SING N N 8  
A1EP8 C9  C2  SING N N 9  
A1EP8 C9  C10 SING N N 10 
A1EP8 C2  C3  SING N N 11 
A1EP8 C6  C5  SING N N 12 
A1EP8 C10 C15 DOUB Y N 13 
A1EP8 C10 C11 SING Y N 14 
A1EP8 C15 C14 SING Y N 15 
A1EP8 C3  O2  DOUB N N 16 
A1EP8 C3  O3  SING N N 17 
A1EP8 C11 C12 DOUB Y N 18 
A1EP8 C14 C13 DOUB Y N 19 
A1EP8 C12 C13 SING Y N 20 
A1EP8 C4  H1  SING N N 21 
A1EP8 C5  H3  SING N N 22 
A1EP8 C5  H2  SING N N 23 
A1EP8 C6  H4  SING N N 24 
A1EP8 C7  H6  SING N N 25 
A1EP8 C7  H5  SING N N 26 
A1EP8 C7  H7  SING N N 27 
A1EP8 C8  H10 SING N N 28 
A1EP8 C8  H9  SING N N 29 
A1EP8 C8  H8  SING N N 30 
A1EP8 C9  H11 SING N N 31 
A1EP8 C11 H12 SING N N 32 
A1EP8 C12 H13 SING N N 33 
A1EP8 C13 H14 SING N N 34 
A1EP8 C14 H15 SING N N 35 
A1EP8 C15 H16 SING N N 36 
A1EP8 O3  H17 SING N N 37 
A1EP8 O4  H18 SING N N 38 
# 
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 
A1EP8 InChI            InChI                1.06  "InChI=1S/C15H18O4/c1-9(2)8-11-12(10-6-4-3-5-7-10)15(11,13(16)17)14(18)19/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1" 
A1EP8 InChIKey         InChI                1.06  HKOSEWDQWLZXQW-NEPJUHHUSA-N                                                                                                          
A1EP8 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1[C@H](c2ccccc2)C1(C(O)=O)C(O)=O"                                                                                       
A1EP8 SMILES           CACTVS               3.385 "CC(C)C[CH]1[CH](c2ccccc2)C1(C(O)=O)C(O)=O"                                                                                          
A1EP8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H]1[C@@H](C1(C(=O)O)C(=O)O)c2ccccc2"                                                                                      
A1EP8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(C1(C(=O)O)C(=O)O)c2ccccc2"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EP8 
_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~{R},3~{R})-2-(2-methylpropyl)-3-phenyl-cyclopropane-1,1-dicarboxylic 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 
A1EP8 "Create component" 2025-05-12 PDBC 
A1EP8 "Initial release"  2026-06-10 RCSB 
# 
