data_A1IHP
# 
_chem_comp.id                                    A1IHP 
_chem_comp.name                                  "2-(4-chloranylphenoxy)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        186.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHP 
_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        9G0X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IHP C  C1  C  0 1 Y N N N N N 139.527 135.649 122.226 -0.367 0.907  0.005  C  A1IHP 1  
A1IHP O  O1  O  0 1 N N N N N N 138.045 134.244 120.977 1.476  -0.598 -0.000 O  A1IHP 2  
A1IHP C1 C2  C  0 1 Y N N N N N 140.751 135.840 122.844 -1.732 1.119  0.003  C1 A1IHP 3  
A1IHP C2 C3  C  0 1 Y N N N N N 141.689 134.831 122.808 -2.600 0.042  0.000  C2 A1IHP 4  
A1IHP C3 C4  C  0 1 Y N N N N N 141.434 133.637 122.169 -2.103 -1.250 -0.001 C3 A1IHP 5  
A1IHP C4 C5  C  0 1 Y N N N N N 140.211 133.447 121.552 -0.739 -1.466 0.001  C4 A1IHP 6  
A1IHP C5 C6  C  0 1 Y N N N N N 139.258 134.453 121.580 0.133  -0.387 -0.002 C5 A1IHP 7  
A1IHP C6 C7  C  0 1 N N N N N N 137.768 134.927 119.759 2.314  0.560  -0.003 C6 A1IHP 8  
A1IHP C7 C8  C  0 1 N N N N N N 137.837 133.962 118.609 3.760  0.133  -0.001 C7 A1IHP 9  
A1IHP O1 O2  O  0 1 N N N N N N 138.005 134.296 117.454 4.043  -1.041 0.003  O1 A1IHP 10 
A1IHP O2 O3  O  0 1 N N N N N N 137.696 132.721 118.993 4.732  1.058  -0.003 O2 A1IHP 11 
A1IHP CL CL1 CL 0 0 N N N N N N 143.231 135.073 123.580 -4.315 0.310  -0.002 CL A1IHP 12 
A1IHP H  H1  H  0 1 N N N N N N 138.783 136.431 122.247 0.311  1.748  0.007  H  A1IHP 13 
A1IHP H1 H2  H  0 1 N N N N N N 140.968 136.770 123.349 -2.122 2.126  0.004  H1 A1IHP 14 
A1IHP H2 H3  H  0 1 N N N N N N 142.181 132.858 122.150 -2.783 -2.089 -0.002 H2 A1IHP 15 
A1IHP H3 H4  H  0 1 N N N N N N 139.999 132.515 121.049 -0.351 -2.474 -0.004 H3 A1IHP 16 
A1IHP H5 H5  H  0 1 N N N N N N 138.510 135.726 119.611 2.112  1.153  -0.895 H5 A1IHP 17 
A1IHP H4 H6  H  0 1 N N N N N N 136.761 135.367 119.807 2.111  1.158  0.885  H4 A1IHP 18 
A1IHP H6 H7  H  0 1 N N N N N N 137.746 132.148 118.237 5.644  0.737  -0.001 H6 A1IHP 19 
# 
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 
A1IHP O1 C7 DOUB N N 1  
A1IHP C7 O2 SING N N 2  
A1IHP C7 C6 SING N N 3  
A1IHP C6 O  SING N N 4  
A1IHP O  C5 SING N N 5  
A1IHP C4 C5 DOUB Y N 6  
A1IHP C4 C3 SING Y N 7  
A1IHP C5 C  SING Y N 8  
A1IHP C3 C2 DOUB Y N 9  
A1IHP C  C1 DOUB Y N 10 
A1IHP C2 C1 SING Y N 11 
A1IHP C2 CL SING N N 12 
A1IHP C  H  SING N N 13 
A1IHP C1 H1 SING N N 14 
A1IHP C3 H2 SING N N 15 
A1IHP C4 H3 SING N N 16 
A1IHP C6 H5 SING N N 17 
A1IHP C6 H4 SING N N 18 
A1IHP O2 H6 SING N N 19 
# 
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 
A1IHP InChI            InChI                1.06  "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)" 
A1IHP InChIKey         InChI                1.06  SODPIMGUZLOIPE-UHFFFAOYSA-N                                           
A1IHP SMILES_CANONICAL CACTVS               3.385 "OC(=O)COc1ccc(Cl)cc1"                                                
A1IHP SMILES           CACTVS               3.385 "OC(=O)COc1ccc(Cl)cc1"                                                
A1IHP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1OCC(=O)O)Cl"                                                
A1IHP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1OCC(=O)O)Cl"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IHP 
_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-(4-chloranylphenoxy)ethanoic 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 
A1IHP "Create component" 2024-07-09 PDBE 
A1IHP "Initial release"  2025-04-09 RCSB 
# 
