data_A1EQC
# 
_chem_comp.id                                    A1EQC 
_chem_comp.name                                  "(2~{R},3~{R})-2-(cyclohexylmethyl)-3-phenyl-cyclopropane-1,1-dicarboxylic acid" 
_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                     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                        302.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQC 
_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        9U87 
_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 
A1EQC C10  C1  C 0 1 N N N N N N -28.338 31.964 47.765 2.861  2.103  -0.067 C10  A1EQC 1  
A1EQC C13  C2  C 0 1 N N N N N N -28.860 29.661 49.381 4.250  -0.454 0.264  C13  A1EQC 2  
A1EQC C15  C3  C 0 1 N N R N N N -31.478 34.765 48.358 -1.390 -0.472 -1.254 C15  A1EQC 3  
A1EQC C17  C4  C 0 1 Y N N N N N -30.549 35.197 50.733 -3.216 0.428  0.202  C17  A1EQC 4  
A1EQC C20  C5  C 0 1 Y N N N N N -28.610 36.923 49.690 -2.614 3.025  -0.530 C20  A1EQC 5  
A1EQC C21  C6  C 0 1 Y N N N N N -29.524 36.293 48.848 -1.890 1.972  -1.058 C21  A1EQC 6  
A1EQC C02  C7  C 0 1 N N N N N N -33.316 33.297 49.622 -0.694 -0.988 1.194  C02  A1EQC 7  
A1EQC C03  C8  C 0 1 N N N N N N -32.730 33.869 48.330 -0.608 -1.343 -0.269 C03  A1EQC 8  
A1EQC C04  C9  C 0 1 N N N N N N -33.688 34.422 47.280 -0.498 -2.814 -0.575 C04  A1EQC 9  
A1EQC C07  C10 C 0 1 N N R N N N -31.389 33.322 47.810 0.136  -0.371 -1.189 C07  A1EQC 10 
A1EQC C08  C11 C 0 1 N N N N N N -30.647 32.275 48.708 0.734  0.885  -0.554 C08  A1EQC 11 
A1EQC C09  C12 C 0 1 N N N N N N -29.766 31.373 47.767 2.261  0.795  -0.587 C09  A1EQC 12 
A1EQC C11  C13 C 0 1 N N N N N N -27.164 30.980 47.954 4.388  2.014  -0.100 C11  A1EQC 13 
A1EQC C12  C14 C 0 1 N N N N N N -27.392 29.842 48.962 4.850  0.854  0.784  C12  A1EQC 14 
A1EQC C14  C15 C 0 1 N N N N N N -29.832 29.911 48.220 2.723  -0.364 0.297  C14  A1EQC 15 
A1EQC C16  C16 C 0 1 Y N N N N N -30.494 35.426 49.360 -2.187 0.674  -0.688 C16  A1EQC 16 
A1EQC C18  C17 C 0 1 Y N N N N N -29.636 35.828 51.579 -3.948 1.479  0.721  C18  A1EQC 17 
A1EQC C19  C18 C 0 1 Y N N N N N -28.665 36.690 51.067 -3.648 2.778  0.354  C19  A1EQC 18 
A1EQC O01  O1  O 0 1 N N N N N N -34.551 33.395 49.855 0.290  -0.606 1.782  O01  A1EQC 19 
A1EQC O05  O2  O 0 1 N N N N N N -33.998 35.652 47.349 -1.130 -3.710 0.199  O05  A1EQC 20 
A1EQC O06  O3  O 0 1 N N N N N N -34.148 33.654 46.377 0.158  -3.188 -1.519 O06  A1EQC 21 
A1EQC O22  O4  O 0 1 N N N N N N -32.563 32.712 50.444 -1.864 -1.098 1.843  O22  A1EQC 22 
A1EQC H102 H1  H 0 0 N N N N N N -28.192 32.471 46.800 2.532  2.930  -0.697 H102 A1EQC 23 
A1EQC H101 H2  H 0 0 N N N N N N -28.285 32.702 48.579 2.529  2.273  0.957  H101 A1EQC 24 
A1EQC H131 H3  H 0 0 N N N N N N -29.087 30.370 50.191 4.582  -0.624 -0.760 H131 A1EQC 25 
A1EQC H132 H4  H 0 0 N N N N N N -29.000 28.632 49.744 4.580  -1.281 0.894  H132 A1EQC 26 
A1EQC H151 H5  H 0 0 N N N N N N -31.543 35.434 47.487 -1.825 -0.964 -2.124 H151 A1EQC 27 
A1EQC H171 H6  H 0 0 N N N N N N -31.296 34.533 51.142 -3.451 -0.587 0.488  H171 A1EQC 28 
A1EQC H201 H7  H 0 0 N N N N N N -27.863 37.588 49.281 -2.379 4.040  -0.816 H201 A1EQC 29 
A1EQC H211 H8  H 0 0 N N N N N N -29.483 36.477 47.785 -1.086 2.165  -1.753 H211 A1EQC 30 
A1EQC H071 H9  H 0 0 N N N N N N -31.281 33.205 46.722 0.704  -0.797 -2.016 H071 A1EQC 31 
A1EQC H081 H10 H 0 0 N N N N N N -31.381 31.654 49.242 0.410  1.764  -1.112 H081 A1EQC 32 
A1EQC H082 H11 H 0 0 N N N N N N -30.006 32.794 49.436 0.398  0.966  0.479  H082 A1EQC 33 
A1EQC H091 H12 H 0 0 N N N N N N -30.173 31.443 46.747 2.593  0.626  -1.612 H091 A1EQC 34 
A1EQC H112 H13 H 0 0 N N N N N N -26.946 30.525 46.977 4.720  1.844  -1.125 H112 A1EQC 35 
A1EQC H111 H14 H 0 0 N N N N N N -26.291 31.558 48.292 4.815  2.945  0.270  H111 A1EQC 36 
A1EQC H122 H15 H 0 0 N N N N N N -27.044 28.903 48.507 4.518  1.023  1.809  H122 A1EQC 37 
A1EQC H121 H16 H 0 0 N N N N N N -26.799 30.055 49.864 5.938  0.790  0.761  H121 A1EQC 38 
A1EQC H141 H17 H 0 0 N N N N N N -30.856 29.681 48.550 2.296  -1.296 -0.073 H141 A1EQC 39 
A1EQC H142 H18 H 0 0 N N N N N N -29.563 29.259 47.376 2.392  -0.195 1.322  H142 A1EQC 40 
A1EQC H181 H19 H 0 0 N N N N N N -29.681 35.647 52.643 -4.755 1.286  1.412  H181 A1EQC 41 
A1EQC H191 H20 H 0 0 N N N N N N -27.962 37.173 51.729 -4.213 3.600  0.767  H191 A1EQC 42 
A1EQC H1   H21 H 0 1 N N N N N N -34.597 35.868 46.644 -1.030 -4.643 -0.037 H1   A1EQC 43 
A1EQC H2   H22 H 0 1 N N N N N N -33.077 32.404 51.181 -1.870 -0.859 2.780  H2   A1EQC 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 
A1EQC O06 C04  DOUB N N 1  
A1EQC C04 O05  SING N N 2  
A1EQC C04 C03  SING N N 3  
A1EQC C10 C09  SING N N 4  
A1EQC C10 C11  SING N N 5  
A1EQC C09 C14  SING N N 6  
A1EQC C09 C08  SING N N 7  
A1EQC C07 C03  SING N N 8  
A1EQC C07 C15  SING N N 9  
A1EQC C07 C08  SING N N 10 
A1EQC C11 C12  SING N N 11 
A1EQC C14 C13  SING N N 12 
A1EQC C03 C15  SING N N 13 
A1EQC C03 C02  SING N N 14 
A1EQC C15 C16  SING N N 15 
A1EQC C21 C16  DOUB Y N 16 
A1EQC C21 C20  SING Y N 17 
A1EQC C12 C13  SING N N 18 
A1EQC C16 C17  SING Y N 19 
A1EQC C02 O01  DOUB N N 20 
A1EQC C02 O22  SING N N 21 
A1EQC C20 C19  DOUB Y N 22 
A1EQC C17 C18  DOUB Y N 23 
A1EQC C19 C18  SING Y N 24 
A1EQC C10 H102 SING N N 25 
A1EQC C10 H101 SING N N 26 
A1EQC C13 H131 SING N N 27 
A1EQC C13 H132 SING N N 28 
A1EQC C15 H151 SING N N 29 
A1EQC C17 H171 SING N N 30 
A1EQC C20 H201 SING N N 31 
A1EQC C21 H211 SING N N 32 
A1EQC C07 H071 SING N N 33 
A1EQC C08 H081 SING N N 34 
A1EQC C08 H082 SING N N 35 
A1EQC C09 H091 SING N N 36 
A1EQC C11 H112 SING N N 37 
A1EQC C11 H111 SING N N 38 
A1EQC C12 H122 SING N N 39 
A1EQC C12 H121 SING N N 40 
A1EQC C14 H141 SING N N 41 
A1EQC C14 H142 SING N N 42 
A1EQC C18 H181 SING N N 43 
A1EQC C19 H191 SING N N 44 
A1EQC O05 H1   SING N N 45 
A1EQC O22 H2   SING N N 46 
# 
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 
A1EQC InChI            InChI                1.06  "InChI=1S/C18H22O4/c19-16(20)18(17(21)22)14(11-12-7-3-1-4-8-12)15(18)13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15H,1,3-4,7-8,11H2,(H,19,20)(H,21,22)/t14-,15+/m1/s1" 
A1EQC InChIKey         InChI                1.06  COKJADPTZBCYPZ-CABCVRRESA-N                                                                                                                                   
A1EQC SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1([C@H](CC2CCCCC2)[C@@H]1c3ccccc3)C(O)=O"                                                                                                             
A1EQC SMILES           CACTVS               3.385 "OC(=O)C1([CH](CC2CCCCC2)[CH]1c3ccccc3)C(O)=O"                                                                                                                
A1EQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2[C@H](C2(C(=O)O)C(=O)O)CC3CCCCC3"                                                                                                            
A1EQC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2C(C2(C(=O)O)C(=O)O)CC3CCCCC3"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EQC 
_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-(cyclohexylmethyl)-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 
A1EQC "Create component" 2025-05-12 PDBC 
A1EQC "Initial release"  2026-06-10 RCSB 
# 
