data_A1EOS
# 
_chem_comp.id                                    A1EOS 
_chem_comp.name                                  "(2~{R})-2-phenylcyclopropane-1,1-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-06 
_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                        206.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EOS 
_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        9U71 
_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 
A1EOS C5  C1  C 0 1 N N N N N N 115.077 -62.748 180.017 1.245  -0.125 -0.314 C5  A1EOS 1  
A1EOS C10 C2  C 0 1 N N N N N N 114.587 -63.328 178.738 2.564  -0.672 0.170  C10 A1EOS 2  
A1EOS C11 C3  C 0 1 Y N N N N N 117.841 -60.185 180.099 -2.045 -1.323 0.723  C11 A1EOS 3  
A1EOS C12 C4  C 0 1 Y N N N N N 116.825 -61.043 182.119 -1.827 0.427  -0.897 C12 A1EOS 4  
A1EOS C13 C5  C 0 1 Y N N N N N 118.387 -59.134 180.830 -3.329 -0.899 1.008  C13 A1EOS 5  
A1EOS C14 C6  C 0 1 Y N N N N N 117.367 -59.996 182.852 -3.112 0.850  -0.612 C14 A1EOS 6  
A1EOS C15 C7  C 0 1 Y N N N N N 118.149 -59.047 182.202 -3.863 0.187  0.340  C15 A1EOS 7  
A1EOS C6  C8  C 0 1 N N R N N N 116.488 -62.256 179.951 0.107  -1.122 -0.540 C6  A1EOS 8  
A1EOS C7  C9  C 0 1 N N N N N N 116.170 -63.485 180.747 0.812  -0.482 -1.737 C7  A1EOS 9  
A1EOS C8  C10 C 0 1 Y N N N N N 117.057 -61.135 180.744 -1.294 -0.660 -0.229 C8  A1EOS 10 
A1EOS C9  C11 C 0 1 N N N N N N 114.054 -62.017 180.804 0.881  1.243  0.202  C9  A1EOS 11 
A1EOS O1  O1  O 0 1 N N N N N N 114.154 -60.673 180.618 -0.275 1.518  0.421  O1  A1EOS 12 
A1EOS O2  O2  O 0 1 N N N N N N 115.050 -64.590 178.552 3.596  0.158  0.385  O2  A1EOS 13 
A1EOS O3  O3  O 0 1 N N N N N N 113.215 -62.567 181.503 1.840  2.156  0.418  O3  A1EOS 14 
A1EOS O4  O4  O 0 1 N N N N N N 113.861 -62.735 177.957 2.691  -1.858 0.364  O4  A1EOS 15 
A1EOS H19 H1  H 0 1 N N N N N N 118.025 -60.262 179.038 -1.626 -2.169 1.248  H19 A1EOS 16 
A1EOS H20 H2  H 0 1 N N N N N N 116.221 -61.790 182.614 -1.240 0.945  -1.640 H20 A1EOS 17 
A1EOS H23 H3  H 0 1 N N N N N N 118.993 -58.388 180.337 -3.916 -1.418 1.752  H23 A1EOS 18 
A1EOS H24 H4  H 0 1 N N N N N N 117.184 -59.919 183.914 -3.529 1.700  -1.133 H24 A1EOS 19 
A1EOS H25 H5  H 0 1 N N N N N N 118.578 -58.232 182.767 -4.867 0.518  0.562  H25 A1EOS 20 
A1EOS H16 H6  H 0 1 N N N N N N 116.996 -62.449 178.995 0.311  -2.173 -0.338 H16 A1EOS 21 
A1EOS H18 H7  H 0 1 N N N N N N 116.501 -64.472 180.392 0.263  0.273  -2.301 H18 A1EOS 22 
A1EOS H17 H8  H 0 1 N N N N N N 116.215 -63.457 181.846 1.480  -1.112 -2.324 H17 A1EOS 23 
A1EOS H1  H9  H 0 1 N N N N N N 114.722 -64.930 177.728 4.422  -0.240 0.695  H1  A1EOS 24 
A1EOS H2  H10 H 0 1 N N N N N N 112.648 -61.912 181.893 1.558  3.020  0.750  H2  A1EOS 25 
# 
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 
A1EOS O4  C10 DOUB N N 1  
A1EOS O2  C10 SING N N 2  
A1EOS C10 C5  SING N N 3  
A1EOS C6  C5  SING N N 4  
A1EOS C6  C8  SING N N 5  
A1EOS C6  C7  SING N N 6  
A1EOS C5  C7  SING N N 7  
A1EOS C5  C9  SING N N 8  
A1EOS C11 C8  DOUB Y N 9  
A1EOS C11 C13 SING Y N 10 
A1EOS O1  C9  DOUB N N 11 
A1EOS C8  C12 SING Y N 12 
A1EOS C9  O3  SING N N 13 
A1EOS C13 C15 DOUB Y N 14 
A1EOS C12 C14 DOUB Y N 15 
A1EOS C15 C14 SING Y N 16 
A1EOS C11 H19 SING N N 17 
A1EOS C12 H20 SING N N 18 
A1EOS C13 H23 SING N N 19 
A1EOS C14 H24 SING N N 20 
A1EOS C15 H25 SING N N 21 
A1EOS C6  H16 SING N N 22 
A1EOS C7  H18 SING N N 23 
A1EOS C7  H17 SING N N 24 
A1EOS O2  H1  SING N N 25 
A1EOS O3  H2  SING N N 26 
# 
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 
A1EOS InChI            InChI                1.06  "InChI=1S/C11H10O4/c12-9(13)11(10(14)15)6-8(11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-/m1/s1" 
A1EOS InChIKey         InChI                1.06  TYTIFABDVSLOJD-MRVPVSSYSA-N                                                                            
A1EOS SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(C[C@@H]1c2ccccc2)C(O)=O"                                                                     
A1EOS SMILES           CACTVS               3.385 "OC(=O)C1(C[CH]1c2ccccc2)C(O)=O"                                                                       
A1EOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2CC2(C(=O)O)C(=O)O"                                                                    
A1EOS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CC2(C(=O)O)C(=O)O"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EOS 
_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})-2-phenylcyclopropane-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 
A1EOS "Create component" 2025-04-06 PDBC 
A1EOS "Initial release"  2026-06-10 RCSB 
# 
