data_A1D71
# 
_chem_comp.id                                    A1D71 
_chem_comp.name                                  "3-chloranyl-5-oxidanyl-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Hydantoin-5-acetic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-23 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        172.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D71 
_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        ? 
_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 
A1D71 C02  C1  C  0 1 N N N N N N ? ? ? -2.402 -0.587 0.002  C02  A1D71 1  
A1D71 C04  C2  C  0 1 Y N N N N N ? ? ? -1.028 -0.044 -0.004 C04  A1D71 2  
A1D71 C05  C3  C  0 1 Y N N N N N ? ? ? -0.821 1.337  -0.014 C05  A1D71 3  
A1D71 C06  C4  C  0 1 Y N N N N N ? ? ? 0.469  1.839  -0.019 C06  A1D71 4  
A1D71 C08  C5  C  0 1 Y N N N N N ? ? ? 1.553  0.972  -0.014 C08  A1D71 5  
A1D71 C09  C6  C  0 1 Y N N N N N ? ? ? 1.351  -0.397 -0.004 C09  A1D71 6  
A1D71 C11  C7  C  0 1 Y N N N N N ? ? ? 0.068  -0.909 0.007  C11  A1D71 7  
A1D71 O01  O1  O  0 1 N N N N N N ? ? ? -3.353 0.168  -0.007 O01  A1D71 8  
A1D71 O03  O2  O  0 1 N Y N N N N ? ? ? -2.599 -1.920 0.012  O03  A1D71 9  
A1D71 O07  O3  O  0 1 N N N N N N ? ? ? 0.674  3.183  -0.030 O07  A1D71 10 
A1D71 CL10 CL1 CL 0 0 N N N N N N ? ? ? 2.712  -1.473 0.002  CL10 A1D71 11 
A1D71 H051 H1  H  0 0 N N N N N N ? ? ? -1.665 2.011  -0.019 H051 A1D71 12 
A1D71 H081 H2  H  0 0 N N N N N N ? ? ? 2.559  1.367  -0.018 H081 A1D71 13 
A1D71 H111 H3  H  0 0 N N N N N N ? ? ? -0.087 -1.977 0.020  H111 A1D71 14 
A1D71 H1   H4  H  0 1 N Y N N N N ? ? ? -3.515 -2.228 0.016  H1   A1D71 15 
A1D71 H071 H5  H  0 0 N Y N N N N ? ? ? 0.735  3.578  0.850  H071 A1D71 16 
# 
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 
A1D71 O01  C02  DOUB N N 1  
A1D71 C02  O03  SING N N 2  
A1D71 C02  C04  SING N N 3  
A1D71 C11  C04  DOUB Y N 4  
A1D71 C11  C09  SING Y N 5  
A1D71 C04  C05  SING Y N 6  
A1D71 CL10 C09  SING N N 7  
A1D71 C09  C08  DOUB Y N 8  
A1D71 C05  C06  DOUB Y N 9  
A1D71 C08  C06  SING Y N 10 
A1D71 C06  O07  SING N N 11 
A1D71 C05  H051 SING N N 12 
A1D71 C08  H081 SING N N 13 
A1D71 C11  H111 SING N N 14 
A1D71 O03  H1   SING N N 15 
A1D71 O07  H071 SING N N 16 
# 
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 
A1D71 InChI            InChI                1.06  "InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)" 
A1D71 InChIKey         InChI                1.06  RJOLIYHZZKAIET-UHFFFAOYSA-N                                      
A1D71 SMILES_CANONICAL CACTVS               3.385 "Oc1cc(Cl)cc(c1)C(O)=O"                                          
A1D71 SMILES           CACTVS               3.385 "Oc1cc(Cl)cc(c1)C(O)=O"                                          
A1D71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1O)Cl)C(=O)O"                                          
A1D71 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1O)Cl)C(=O)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1D71 
_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-chloranyl-5-oxidanyl-benzoic 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 
A1D71 "Create component"   2024-04-23 PDBC 
A1D71 "Modify coordinates" 2025-03-24 RCSB 
A1D71 "Initial release"    2025-04-02 RCSB 
# 
