data_A1EFP
# 
_chem_comp.id                                    A1EFP 
_chem_comp.name                                  "3-methoxythiophene-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        158.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFP 
_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        9KG9 
_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 
A1EFP C4 C1 C 0 1 Y N N N N N -34.865 28.228 0.019  0.739  -2.214 0.004  C4 A1EFP 1  
A1EFP C5 C2 C 0 1 Y N N N N N -34.557 29.180 -0.871 1.547  -1.149 0.001  C5 A1EFP 2  
A1EFP C6 C3 C 0 1 N N N N N N -37.724 28.135 -2.631 -1.377 1.041  0.001  C6 A1EFP 3  
A1EFP C1 C4 C 0 1 N N N N N N -34.286 30.899 -3.105 2.987  1.218  -0.001 C1 A1EFP 4  
A1EFP C2 C5 C 0 1 Y N N N N N -35.449 29.186 -1.975 0.905  0.072  -0.001 C2 A1EFP 5  
A1EFP C3 C6 C 0 1 Y N N N N N -36.507 28.329 -1.803 -0.465 -0.040 0.001  C3 A1EFP 6  
A1EFP O1 O1 O 0 1 N N N N N N -35.352 29.950 -3.088 1.558  1.262  0.002  O1 A1EFP 7  
A1EFP O2 O2 O 0 1 N N N N N N -38.625 27.458 -2.151 -2.706 0.803  0.002  O2 A1EFP 8  
A1EFP O3 O3 O 0 1 N N N N N N -37.754 28.643 -3.742 -0.965 2.186  -0.002 O3 A1EFP 9  
A1EFP S1 S1 S 0 1 Y N N N N N -36.307 27.388 -0.381 -0.900 -1.743 -0.003 S1 A1EFP 10 
A1EFP H4 H1 H 0 1 N N N N N N -34.270 28.012 0.894  1.080  -3.239 0.005  H4 A1EFP 11 
A1EFP H5 H2 H 0 1 N N N N N N -33.727 29.863 -0.762 2.623  -1.238 -0.000 H5 A1EFP 12 
A1EFP H1 H3 H 0 1 N N N N N N -34.307 31.458 -4.052 3.335  0.690  0.887  H1 A1EFP 13 
A1EFP H2 H4 H 0 1 N N N N N N -34.404 31.598 -2.264 3.332  0.695  -0.893 H2 A1EFP 14 
A1EFP H3 H5 H 0 1 N N N N N N -33.325 30.372 -3.012 3.382  2.233  0.001  H3 A1EFP 15 
A1EFP H6 H6 H 0 1 N N N N N N -39.339 27.394 -2.774 -3.249 1.603  0.002  H6 A1EFP 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 
A1EFP O3 C6 DOUB N N 1  
A1EFP C1 O1 SING N N 2  
A1EFP O1 C2 SING N N 3  
A1EFP C6 O2 SING N N 4  
A1EFP C6 C3 SING N N 5  
A1EFP C2 C3 DOUB Y N 6  
A1EFP C2 C5 SING Y N 7  
A1EFP C3 S1 SING Y N 8  
A1EFP C5 C4 DOUB Y N 9  
A1EFP S1 C4 SING Y N 10 
A1EFP C4 H4 SING N N 11 
A1EFP C5 H5 SING N N 12 
A1EFP C1 H1 SING N N 13 
A1EFP C1 H2 SING N N 14 
A1EFP C1 H3 SING N N 15 
A1EFP O2 H6 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 
A1EFP InChI            InChI                1.06  "InChI=1S/C6H6O3S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)" 
A1EFP InChIKey         InChI                1.06  LSSMRBBQCHSDNS-UHFFFAOYSA-N                                  
A1EFP SMILES_CANONICAL CACTVS               3.385 "COc1ccsc1C(O)=O"                                            
A1EFP SMILES           CACTVS               3.385 "COc1ccsc1C(O)=O"                                            
A1EFP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccsc1C(=O)O"                                            
A1EFP SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccsc1C(=O)O"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EFP 
_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-methoxythiophene-2-carboxylic 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 
A1EFP "Create component" 2024-11-12 PDBC 
A1EFP "Initial release"  2025-08-27 RCSB 
# 
