data_A1IH7
# 
_chem_comp.id                                    A1IH7 
_chem_comp.name                                  "2-[4-(hydroxymethyl)phenyl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        166.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH7 
_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        9G4O 
_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 
A1IH7 C11 C1  C 0 1 Y N N N N N -2.102 3.331 8.282  1.401  -0.436 1.194  C11 A1IH7 1  
A1IH7 C12 C2  C 0 1 Y N N N N N -3.369 3.896 8.313  0.034  -0.645 1.192  C12 A1IH7 2  
A1IH7 C01 C3  C 0 1 N N N N N N -5.876 3.772 7.913  -2.138 -0.965 -0.009 C01 A1IH7 3  
A1IH7 C02 C4  C 0 1 N N N N N N -6.516 3.502 9.278  -2.850 0.363  0.003  C02 A1IH7 4  
A1IH7 C05 C5  C 0 1 Y N N N N N -4.471 3.164 7.875  -0.649 -0.738 -0.007 C05 A1IH7 5  
A1IH7 C06 C6  C 0 1 Y N N N N N -4.313 1.858 7.407  0.035  -0.621 -1.202 C06 A1IH7 6  
A1IH7 C07 C7  C 0 1 Y N N N N N -3.050 1.294 7.385  1.401  -0.413 -1.200 C07 A1IH7 7  
A1IH7 C08 C8  C 0 1 Y N N N N N -1.953 2.027 7.812  2.083  -0.315 -0.002 C08 A1IH7 8  
A1IH7 C09 C9  C 0 1 N N N N N N -0.578 1.364 7.771  3.573  -0.088 0.001  C09 A1IH7 9  
A1IH7 O03 O1  O 0 1 N N N N N N -5.829 3.654 10.320 -4.191 0.406  0.003  O03 A1IH7 10 
A1IH7 O04 O2  O 0 1 N N N N N N -7.707 3.110 9.385  -2.212 1.390  0.013  O04 A1IH7 11 
A1IH7 O10 O3  O 0 1 N N N N N N 0.246  2.052 6.875  3.841  1.316  0.008  O10 A1IH7 12 
A1IH7 H1  H1  H 0 1 N N N N N N -1.243 3.894 8.617  1.934  -0.364 2.130  H1  A1IH7 13 
A1IH7 H2  H2  H 0 1 N N N N N N -3.501 4.904 8.677  -0.500 -0.735 2.126  H2  A1IH7 14 
A1IH7 H3  H3  H 0 1 N N N N N N -5.810 4.858 7.748  -2.420 -1.537 0.875  H3  A1IH7 15 
A1IH7 H4  H4  H 0 1 N N N N N N -6.493 3.318 7.123  -2.420 -1.520 -0.905 H4  A1IH7 16 
A1IH7 H5  H5  H 0 1 N N N N N N -5.168 1.294 7.066  -0.499 -0.694 -2.139 H5  A1IH7 17 
A1IH7 H6  H6  H 0 1 N N N N N N -2.918 0.281 7.035  1.936  -0.322 -2.134 H6  A1IH7 18 
A1IH7 H7  H7  H 0 1 N N N N N N -0.684 0.319 7.443  4.009  -0.545 0.889  H7  A1IH7 19 
A1IH7 H8  H8  H 0 1 N N N N N N -0.129 1.389 8.775  4.011  -0.536 -0.891 H8  A1IH7 20 
A1IH7 H9  H9  H 0 1 N N N N N N -6.354 3.433 11.081 -4.602 1.282  0.011  H9  A1IH7 21 
A1IH7 H10 H10 H 0 1 N N N N N N 1.101  1.639 6.850  4.782  1.537  0.010  H10 A1IH7 22 
# 
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 
A1IH7 O10 C09 SING N N 1  
A1IH7 C07 C06 DOUB Y N 2  
A1IH7 C07 C08 SING Y N 3  
A1IH7 C06 C05 SING Y N 4  
A1IH7 C09 C08 SING N N 5  
A1IH7 C08 C11 DOUB Y N 6  
A1IH7 C05 C01 SING N N 7  
A1IH7 C05 C12 DOUB Y N 8  
A1IH7 C01 C02 SING N N 9  
A1IH7 C11 C12 SING Y N 10 
A1IH7 C02 O04 DOUB N N 11 
A1IH7 C02 O03 SING N N 12 
A1IH7 C11 H1  SING N N 13 
A1IH7 C12 H2  SING N N 14 
A1IH7 C01 H3  SING N N 15 
A1IH7 C01 H4  SING N N 16 
A1IH7 C06 H5  SING N N 17 
A1IH7 C07 H6  SING N N 18 
A1IH7 C09 H7  SING N N 19 
A1IH7 C09 H8  SING N N 20 
A1IH7 O03 H9  SING N N 21 
A1IH7 O10 H10 SING N N 22 
# 
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 
A1IH7 InChI            InChI                1.06  "InChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)" 
A1IH7 InChIKey         InChI                1.06  FWZBPBKAANKOJQ-UHFFFAOYSA-N                                               
A1IH7 SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(CC(O)=O)cc1"                                                     
A1IH7 SMILES           CACTVS               3.385 "OCc1ccc(CC(O)=O)cc1"                                                     
A1IH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)CO"                                                     
A1IH7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)CO"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IH7 
_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-(hydroxymethyl)phenyl]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 
A1IH7 "Create component" 2024-07-16 PDBE 
A1IH7 "Initial release"  2025-07-30 RCSB 
# 
