data_A1EG2
# 
_chem_comp.id                                    A1EG2 
_chem_comp.name                                  "3-[2,3-bis(oxidanyl)phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        182.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG2 
_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        9KTI 
_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 
A1EG2 C01 C1  C 0 1 Y N N N N N 96.258 161.022 126.771 0.465  0.525  -0.348 C01 A1EG2 1  
A1EG2 C02 C2  C 0 1 Y N N N N N 96.636 159.980 127.599 1.272  -0.588 -0.177 C02 A1EG2 2  
A1EG2 C03 C3  C 0 1 Y N N N N N 94.932 161.412 126.709 0.989  1.793  -0.177 C03 A1EG2 3  
A1EG2 C04 C4  C 0 1 Y N N N N N 95.688 159.327 128.367 2.611  -0.426 0.167  C04 A1EG2 4  
A1EG2 C05 C5  C 0 1 Y N N N N N 93.985 160.762 127.480 2.318  1.954  0.165  C05 A1EG2 5  
A1EG2 C06 C6  C 0 1 Y N N N N N 94.360 159.717 128.307 3.130  0.848  0.337  C06 A1EG2 6  
A1EG2 C07 C7  C 0 1 N N N N N N 97.304 161.740 125.926 -0.984 0.353  -0.727 C07 A1EG2 7  
A1EG2 C08 C8  C 0 1 N N N N N N 96.941 163.217 125.806 -1.817 0.124  0.535  C08 A1EG2 8  
A1EG2 C09 C9  C 0 1 N N N N N N 98.129 163.975 125.224 -3.266 -0.048 0.156  C09 A1EG2 9  
A1EG2 O01 O1  O 0 1 N N N N N N 99.155 164.176 125.926 -3.598 0.008  -1.004 O01 A1EG2 10 
A1EG2 O02 O2  O 0 1 N N N N N N 98.082 164.396 124.040 -4.188 -0.262 1.108  O02 A1EG2 11 
A1EG2 O03 O3  O 0 1 N N N N N N 97.979 159.585 127.664 0.758  -1.836 -0.345 O03 A1EG2 12 
A1EG2 O04 O4  O 0 1 N N N N N N 96.074 158.274 129.205 3.408  -1.515 0.336  O04 A1EG2 13 
A1EG2 H01 H1  H 0 1 N N N N N N 94.637 162.223 126.060 0.358  2.659  -0.311 H01 A1EG2 14 
A1EG2 H02 H2  H 0 1 N N N N N N 92.951 161.070 127.437 2.724  2.946  0.298  H02 A1EG2 15 
A1EG2 H03 H3  H 0 1 N N N N N N 93.619 159.207 128.904 4.168  0.976  0.605  H03 A1EG2 16 
A1EG2 H04 H4  H 0 1 N N N N N N 98.290 161.643 126.404 -1.335 1.251  -1.236 H04 A1EG2 17 
A1EG2 H05 H5  H 0 1 N N N N N N 97.337 161.289 124.923 -1.087 -0.505 -1.391 H05 A1EG2 18 
A1EG2 H07 H6  H 0 1 N N N N N N 96.071 163.330 125.143 -1.466 -0.774 1.044  H07 A1EG2 19 
A1EG2 H06 H7  H 0 1 N N N N N N 96.699 163.619 126.801 -1.715 0.982  1.199  H06 A1EG2 20 
A1EG2 H1  H8  H 0 1 N N N N N N 98.894 164.841 123.829 -5.104 -0.366 0.817  H1  A1EG2 21 
A1EG2 H08 H9  H 0 1 N N N N N N 98.068 158.862 128.274 0.826  -2.171 -1.250 H08 A1EG2 22 
A1EG2 H09 H10 H 0 1 N N N N N N 95.312 157.935 129.660 3.855  -1.804 -0.471 H09 A1EG2 23 
# 
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 
A1EG2 C01 C02 DOUB Y N 1  
A1EG2 C01 C03 SING Y N 2  
A1EG2 C01 C07 SING N N 3  
A1EG2 C02 C04 SING Y N 4  
A1EG2 C02 O03 SING N N 5  
A1EG2 C03 C05 DOUB Y N 6  
A1EG2 C04 C06 DOUB Y N 7  
A1EG2 C04 O04 SING N N 8  
A1EG2 C05 C06 SING Y N 9  
A1EG2 C07 C08 SING N N 10 
A1EG2 C08 C09 SING N N 11 
A1EG2 C09 O01 DOUB N N 12 
A1EG2 C09 O02 SING N N 13 
A1EG2 C03 H01 SING N N 14 
A1EG2 C05 H02 SING N N 15 
A1EG2 C06 H03 SING N N 16 
A1EG2 C07 H04 SING N N 17 
A1EG2 C07 H05 SING N N 18 
A1EG2 C08 H07 SING N N 19 
A1EG2 C08 H06 SING N N 20 
A1EG2 O02 H1  SING N N 21 
A1EG2 O03 H08 SING N N 22 
A1EG2 O04 H09 SING N N 23 
# 
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 
A1EG2 InChI            InChI                1.06  "InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)" 
A1EG2 InChIKey         InChI                1.06  QZDSXQJWBGMRLU-UHFFFAOYSA-N                                                     
A1EG2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCc1cccc(O)c1O"                                                          
A1EG2 SMILES           CACTVS               3.385 "OC(=O)CCc1cccc(O)c1O"                                                          
A1EG2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)CCC(=O)O"                                                      
A1EG2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)CCC(=O)O"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EG2 
_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        "3-[2,3-bis(oxidanyl)phenyl]propanoic 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 
A1EG2 "Create component" 2024-12-05 PDBC 
A1EG2 "Initial release"  2025-02-12 RCSB 
# 
