data_A1EFO
# 
_chem_comp.id                                    A1EFO 
_chem_comp.name                                  "6-methylpyridine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O2" 
_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                    2025-11-07 
_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                        137.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFO 
_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        9KFZ 
_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 
A1EFO N1 N1 N 0 1 Y N N N N N -12.910 24.065 13.528 -0.442 -0.778 -0.000 N1 A1EFO 1  
A1EFO C4 C1 C 0 1 Y N N N N N -15.474 24.223 12.492 -1.247 1.843  -0.000 C4 A1EFO 2  
A1EFO C5 C2 C 0 1 Y N N N N N -14.793 23.025 12.486 0.101  1.522  0.000  C5 A1EFO 3  
A1EFO C6 C3 C 0 1 Y N N N N N -13.510 22.985 13.002 0.477  0.180  -0.000 C6 A1EFO 4  
A1EFO C7 C4 C 0 1 N N N N N N -12.744 21.677 13.002 1.913  -0.181 -0.000 C7 A1EFO 5  
A1EFO C1 C5 C 0 1 N N N N N N -12.858 26.414 14.121 -2.731 -1.625 0.000  C1 A1EFO 6  
A1EFO C2 C6 C 0 1 Y N N N N N -13.575 25.232 13.536 -1.728 -0.501 -0.000 C2 A1EFO 7  
A1EFO C3 C7 C 0 1 Y N N N N N -14.860 25.340 13.021 -2.173 0.812  -0.000 C3 A1EFO 8  
A1EFO O1 O1 O 0 1 N N N N N N -13.357 20.669 12.606 2.758  0.691  0.000  O1 A1EFO 9  
A1EFO O2 O2 O 0 1 N N N N N N -11.560 21.707 13.381 2.282  -1.476 -0.000 O2 A1EFO 10 
A1EFO H1 H1 H 0 1 N N N N N N -16.474 24.287 12.089 -1.569 2.874  -0.000 H1 A1EFO 11 
A1EFO H2 H2 H 0 1 N N N N N N -15.253 22.133 12.086 0.850  2.300  -0.000 H2 A1EFO 12 
A1EFO H3 H3 H 0 1 N N N N N N -11.858 26.106 14.461 -2.973 -1.896 1.028  H3 A1EFO 13 
A1EFO H4 H4 H 0 1 N N N N N N -12.759 27.198 13.356 -3.637 -1.305 -0.513 H4 A1EFO 14 
A1EFO H5 H5 H 0 1 N N N N N N -13.431 26.805 14.975 -2.309 -2.489 -0.513 H5 A1EFO 15 
A1EFO H6 H6 H 0 1 N N N N N N -15.374 26.290 13.034 -3.231 1.029  -0.001 H6 A1EFO 16 
A1EFO H7 H7 H 0 1 N N N N N N -11.186 20.835 13.323 3.231  -1.662 -0.000 H7 A1EFO 17 
# 
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 
A1EFO C5 C4 DOUB Y N 1  
A1EFO C5 C6 SING Y N 2  
A1EFO C4 C3 SING Y N 3  
A1EFO O1 C7 DOUB N N 4  
A1EFO C6 C7 SING N N 5  
A1EFO C6 N1 DOUB Y N 6  
A1EFO C7 O2 SING N N 7  
A1EFO C3 C2 DOUB Y N 8  
A1EFO N1 C2 SING Y N 9  
A1EFO C2 C1 SING N N 10 
A1EFO C4 H1 SING N N 11 
A1EFO C5 H2 SING N N 12 
A1EFO C1 H3 SING N N 13 
A1EFO C1 H4 SING N N 14 
A1EFO C1 H5 SING N N 15 
A1EFO C3 H6 SING N N 16 
A1EFO O2 H7 SING N N 17 
# 
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 
A1EFO InChI            InChI                1.06  "InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)" 
A1EFO InChIKey         InChI                1.06  LTUUGSGSUZRPRV-UHFFFAOYSA-N                                   
A1EFO SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(n1)C(O)=O"                                           
A1EFO SMILES           CACTVS               3.385 "Cc1cccc(n1)C(O)=O"                                           
A1EFO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)C(=O)O"                                           
A1EFO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)C(=O)O"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EFO 
_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        "6-methylpyridine-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 
A1EFO "Create component" 2024-11-12 PDBC 
A1EFO "Initial release"  2025-11-12 RCSB 
#