data_A1EFG
# 
_chem_comp.id                                    A1EFG 
_chem_comp.name                                  "2-methylfuran-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6947-94-0 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_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                        126.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFG 
_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        9KFH 
_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 
A1EFG C4 C1 C 0 1 Y N N N N N -33.237 25.520 -1.233 0.689  1.544  0.000  C4 A1EFG 1  
A1EFG C5 C2 C 0 1 Y N N N N N -33.457 26.918 -1.010 -0.039 0.266  0.000  C5 A1EFG 2  
A1EFG C6 C3 C 0 1 N N N N N N -32.551 27.995 -1.368 -1.498 0.072  0.000  C6 A1EFG 3  
A1EFG C1 C4 C 0 1 N N N N N N -35.459 28.149 0.162  0.675  -2.190 0.000  C1 A1EFG 4  
A1EFG C2 C5 C 0 1 Y N N N N N -34.650 27.023 -0.365 0.922  -0.704 0.000  C2 A1EFG 5  
A1EFG C3 C6 C 0 1 Y N N N N N -34.295 24.872 -0.737 1.992  1.226  -0.000 C3 A1EFG 6  
A1EFG O1 O1 O 0 1 Y N N N N N -35.184 25.774 -0.191 2.120  -0.110 -0.000 O1 A1EFG 7  
A1EFG O2 O2 O 0 1 N N N N N N -31.380 27.707 -1.621 -1.962 -1.051 -0.000 O2 A1EFG 8  
A1EFG O3 O3 O 0 1 N N N N N N -32.940 29.151 -1.410 -2.319 1.141  0.000  O3 A1EFG 9  
A1EFG H1 H1 H 0 1 N N N N N N -32.378 25.074 -1.712 0.262  2.535  -0.003 H1 A1EFG 10 
A1EFG H2 H2 H 0 1 N N N N N N -36.381 27.758 0.616  0.615  -2.549 -1.028 H2 A1EFG 11 
A1EFG H3 H3 H 0 1 N N N N N N -34.879 28.693 0.921  1.493  -2.695 0.514  H3 A1EFG 12 
A1EFG H4 H4 H 0 1 N N N N N N -35.717 28.832 -0.661 -0.262 -2.403 0.514  H4 A1EFG 13 
A1EFG H5 H5 H 0 1 N N N N N N -34.433 23.801 -0.760 2.809  1.932  -0.000 H5 A1EFG 14 
A1EFG H6 H6 H 0 1 N N N N N N -32.219 29.719 -1.654 -3.270 0.964  -0.000 H6 A1EFG 15 
# 
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 
A1EFG O2 C6 DOUB N N 1  
A1EFG O3 C6 SING N N 2  
A1EFG C6 C5 SING N N 3  
A1EFG C4 C5 SING Y N 4  
A1EFG C4 C3 DOUB Y N 5  
A1EFG C5 C2 DOUB Y N 6  
A1EFG C3 O1 SING Y N 7  
A1EFG C2 O1 SING Y N 8  
A1EFG C2 C1 SING N N 9  
A1EFG C4 H1 SING N N 10 
A1EFG C1 H2 SING N N 11 
A1EFG C1 H3 SING N N 12 
A1EFG C1 H4 SING N N 13 
A1EFG C3 H5 SING N N 14 
A1EFG O3 H6 SING N N 15 
# 
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 
A1EFG InChI            InChI                1.06  "InChI=1S/C6H6O3/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)" 
A1EFG InChIKey         InChI                1.06  CFGQZVOVFIZRMN-UHFFFAOYSA-N                              
A1EFG SMILES_CANONICAL CACTVS               3.385 "Cc1occc1C(O)=O"                                         
A1EFG SMILES           CACTVS               3.385 "Cc1occc1C(O)=O"                                         
A1EFG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cco1)C(=O)O"                                       
A1EFG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cco1)C(=O)O"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EFG 
_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-methylfuran-3-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 
A1EFG "Create component" 2024-11-08 PDBC 
A1EFG "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFG 
_pdbx_chem_comp_synonyms.name         "6947-94-0 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
