data_A1EQD
# 
_chem_comp.id                                    A1EQD 
_chem_comp.name                                  "(2~{R},3~{R})-2-(cyclohexylmethyl)-3-pyridin-3-yl-cyclopropane-1,1-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N 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                        303.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQD 
_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        9U88 
_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 
A1EQD C10  C1  C 0 1 N N N N N N 119.014 -63.587 177.209 -3.192 0.894  -0.908 C10  A1EQD 1  
A1EQD C13  C2  C 0 1 N N N N N N 119.996 -65.997 178.369 -4.441 -1.283 0.604  C13  A1EQD 2  
A1EQD C15  C3  C 0 1 N N R N N N 116.225 -61.395 177.475 1.064  -0.162 1.187  C15  A1EQD 3  
A1EQD C17  C4  C 0 1 Y N N N N N 116.726 -60.271 179.814 2.348  1.645  0.006  C17  A1EQD 4  
A1EQD C21  C5  C 0 1 Y N N N N N 118.278 -59.982 178.008 0.427  2.262  1.283  C21  A1EQD 5  
A1EQD C02  C6  C 0 1 N N N N N N 114.232 -62.470 178.992 1.827  -0.733 -1.228 C02  A1EQD 6  
A1EQD C03  C7  C 0 1 N N N N N N 114.875 -62.096 177.641 1.348  -1.217 0.116  C03  A1EQD 7  
A1EQD C04  C8  C 0 1 N N N N N N 114.015 -61.490 176.521 1.918  -2.536 0.572  C04  A1EQD 8  
A1EQD C07  C9  C 0 1 N N R N N N 116.087 -62.890 177.118 -0.095 -0.896 0.510  C07  A1EQD 9  
A1EQD C08  C10 C 0 1 N N N N N N 116.728 -63.951 178.096 -0.942 -0.108 -0.491 C08  A1EQD 10 
A1EQD C09  C11 C 0 1 N N N N N N 117.973 -64.689 177.477 -2.376 0.001  0.029  C09  A1EQD 11 
A1EQD C11  C12 C 0 1 N N N N N N 120.413 -64.090 176.805 -4.627 1.003  -0.388 C11  A1EQD 12 
A1EQD C12  C13 C 0 1 N N N N N N 120.558 -65.604 176.991 -5.257 -0.390 -0.334 C12  A1EQD 13 
A1EQD C14  C14 C 0 1 N N N N N N 118.474 -65.795 178.429 -3.007 -1.392 0.084  C14  A1EQD 14 
A1EQD C16  C15 C 0 1 Y N N N N N 117.078 -60.535 178.482 1.284  1.282  0.817  C16  A1EQD 15 
A1EQD C18  C16 C 0 1 Y N N N N N 117.594 -59.489 180.593 2.514  2.986  -0.304 C18  A1EQD 16 
A1EQD C19  C17 C 0 1 Y N N N N N 118.773 -58.982 180.045 1.620  3.910  0.203  C19  A1EQD 17 
A1EQD N20  N1  N 0 1 Y N N N N N 119.070 -59.246 178.782 0.619  3.529  0.972  N20  A1EQD 18 
A1EQD O01  O1  O 0 1 N N N N N N 114.500 -63.568 179.543 1.026  -0.416 -2.076 O01  A1EQD 19 
A1EQD O05  O2  O 0 1 N N N N N N 113.966 -62.142 175.417 3.179  -2.867 0.257  O05  A1EQD 20 
A1EQD O06  O3  O 0 1 N N N N N N 113.434 -60.369 176.702 1.238  -3.295 1.222  O06  A1EQD 21 
A1EQD O22  O4  O 0 1 N N N N N N 113.393 -61.666 179.521 3.142  -0.653 -1.483 O22  A1EQD 22 
A1EQD H102 H1  H 0 0 N N N N N N 118.634 -62.950 176.397 -2.743 1.886  -0.947 H102 A1EQD 23 
A1EQD H101 H2  H 0 0 N N N N N N 119.119 -62.988 178.126 -3.200 0.459  -1.908 H101 A1EQD 24 
A1EQD H132 H3  H 0 0 N N N N N N 120.225 -67.056 178.561 -4.433 -0.848 1.604  H132 A1EQD 25 
A1EQD H131 H4  H 0 0 N N N N N N 120.471 -65.374 179.141 -4.890 -2.275 0.643  H131 A1EQD 26 
A1EQD H151 H5  H 0 0 N N N N N N 116.186 -60.832 176.531 1.289  -0.422 2.222  H151 A1EQD 27 
A1EQD H171 H6  H 0 0 N N N N N N 115.809 -60.660 180.231 3.033  0.901  -0.373 H171 A1EQD 28 
A1EQD H211 H7  H 0 0 N N N N N N 118.567 -60.160 176.983 -0.404 1.987  1.916  H211 A1EQD 29 
A1EQD H071 H8  H 0 0 N N N N N N 116.090 -63.149 176.049 -0.633 -1.639 1.099  H071 A1EQD 30 
A1EQD H081 H9  H 0 0 N N N N N N 115.965 -64.702 178.346 -0.523 0.891  -0.614 H081 A1EQD 31 
A1EQD H082 H10 H 0 0 N N N N N N 117.048 -63.434 179.013 -0.942 -0.623 -1.452 H082 A1EQD 32 
A1EQD H091 H11 H 0 0 N N N N N N 117.675 -65.144 176.521 -2.368 0.436  1.029  H091 A1EQD 33 
A1EQD H111 H12 H 0 0 N N N N N N 120.586 -63.845 175.747 -4.619 1.437  0.611  H111 A1EQD 34 
A1EQD H112 H13 H 0 0 N N N N N N 121.165 -63.583 177.427 -5.208 1.639  -1.056 H112 A1EQD 35 
A1EQD H122 H14 H 0 0 N N N N N N 119.998 -66.128 176.202 -5.265 -0.825 -1.333 H122 A1EQD 36 
A1EQD H121 H15 H 0 0 N N N N N N 121.621 -65.882 176.933 -6.279 -0.312 0.037  H121 A1EQD 37 
A1EQD H142 H16 H 0 0 N N N N N N 117.984 -66.741 178.155 -2.425 -2.028 0.752  H142 A1EQD 38 
A1EQD H141 H17 H 0 0 N N N N N N 118.197 -65.523 179.458 -3.015 -1.827 -0.916 H141 A1EQD 39 
A1EQD H181 H18 H 0 0 N N N N N N 117.347 -59.279 181.623 3.332  3.305  -0.933 H181 A1EQD 40 
A1EQD H191 H19 H 0 0 N N N N N N 119.438 -58.379 180.646 1.743  4.957  -0.034 H191 A1EQD 41 
A1EQD H1   H20 H 0 1 N N N N N N 113.442 -61.661 174.787 3.500  -3.724 0.572  H1   A1EQD 42 
A1EQD H2   H21 H 0 1 N N N N N N 113.059 -62.041 180.327 3.401  -0.337 -2.360 H2   A1EQD 43 
# 
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 
A1EQD C02 O01  DOUB N N 1  
A1EQD O05 C04  SING N N 2  
A1EQD O06 C04  DOUB N N 3  
A1EQD C04 C03  SING N N 4  
A1EQD C07 C03  SING N N 5  
A1EQD C09 C08  SING N N 6  
A1EQD C10 C09  SING N N 7  
A1EQD C11 C10  SING N N 8  
A1EQD C12 C11  SING N N 9  
A1EQD C13 C12  SING N N 10 
A1EQD C14 C13  SING N N 11 
A1EQD C08 C07  SING N N 12 
A1EQD C15 C07  SING N N 13 
A1EQD C16 C15  SING N N 14 
A1EQD C17 C16  DOUB Y N 15 
A1EQD C18 C17  SING Y N 16 
A1EQD C19 C18  DOUB Y N 17 
A1EQD N20 C19  SING Y N 18 
A1EQD C21 N20  DOUB Y N 19 
A1EQD C03 C02  SING N N 20 
A1EQD O22 C02  SING N N 21 
A1EQD C03 C15  SING N N 22 
A1EQD C09 C14  SING N N 23 
A1EQD C16 C21  SING Y N 24 
A1EQD C10 H102 SING N N 25 
A1EQD C10 H101 SING N N 26 
A1EQD C13 H132 SING N N 27 
A1EQD C13 H131 SING N N 28 
A1EQD C15 H151 SING N N 29 
A1EQD C17 H171 SING N N 30 
A1EQD C21 H211 SING N N 31 
A1EQD C07 H071 SING N N 32 
A1EQD C08 H081 SING N N 33 
A1EQD C08 H082 SING N N 34 
A1EQD C09 H091 SING N N 35 
A1EQD C11 H111 SING N N 36 
A1EQD C11 H112 SING N N 37 
A1EQD C12 H122 SING N N 38 
A1EQD C12 H121 SING N N 39 
A1EQD C14 H142 SING N N 40 
A1EQD C14 H141 SING N N 41 
A1EQD C18 H181 SING N N 42 
A1EQD C19 H191 SING N N 43 
A1EQD O05 H1   SING N N 44 
A1EQD O22 H2   SING N N 45 
# 
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 
A1EQD InChI            InChI                1.06  "InChI=1S/C17H21NO4/c19-15(20)17(16(21)22)13(9-11-5-2-1-3-6-11)14(17)12-7-4-8-18-10-12/h4,7-8,10-11,13-14H,1-3,5-6,9H2,(H,19,20)(H,21,22)/t13-,14+/m1/s1" 
A1EQD InChIKey         InChI                1.06  DRWFLFNIRQQHPP-KGLIPLIRSA-N                                                                                                                               
A1EQD SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1([C@H](CC2CCCCC2)[C@@H]1c3cccnc3)C(O)=O"                                                                                                         
A1EQD SMILES           CACTVS               3.385 "OC(=O)C1([CH](CC2CCCCC2)[CH]1c3cccnc3)C(O)=O"                                                                                                            
A1EQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)[C@H]2[C@H](C2(C(=O)O)C(=O)O)CC3CCCCC3"                                                                                                        
A1EQD SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C2C(C2(C(=O)O)C(=O)O)CC3CCCCC3"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EQD 
_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-pyridin-3-yl-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 
A1EQD "Create component" 2025-05-12 PDBC 
A1EQD "Initial release"  2026-06-10 RCSB 
# 
