data_R3K
# 
_chem_comp.id                                    R3K 
_chem_comp.name                                  "pyridine-2,5-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-15 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        167.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R3K 
_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        8DBB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
R3K C2  C1 C 0 1 N N N 77.372 -13.262 2.767 -2.839 0.017  0.000  C2  R3K 1  
R3K O3  O1 O 0 1 N N N 76.274 -12.824 3.202 -3.491 -1.160 -0.002 O3  R3K 2  
R3K C8  C2 C 0 1 Y N N 80.140 -15.477 4.013 0.695  1.282  0.004  C8  R3K 3  
R3K C9  C3 C 0 1 Y N N 79.398 -14.710 3.113 -0.690 1.267  0.003  C9  R3K 4  
R3K C4  C4 C 0 1 Y N N 78.229 -14.096 3.572 -1.356 0.043  0.001  C4  R3K 5  
R3K O12 O2 O 0 1 N N N 77.676 -13.072 1.542 -3.464 1.058  -0.004 O12 R3K 6  
R3K N1  N1 N 0 1 Y N N 77.838 -14.265 4.853 -0.681 -1.100 0.001  N1  R3K 7  
R3K C5  C5 C 0 1 Y N N 78.516 -15.013 5.729 0.632  -1.128 0.002  C5  R3K 8  
R3K C6  C6 C 0 1 Y N N 79.674 -15.651 5.330 1.372  0.058  0.004  C6  R3K 9  
R3K C7  C7 C 0 1 N N N 80.408 -16.404 6.289 2.851  0.020  -0.001 C7  R3K 10 
R3K O11 O3 O 0 1 N N N 81.131 -17.449 5.875 3.485  1.055  -0.005 O11 R3K 11 
R3K O10 O4 O 0 1 N N N 80.156 -16.369 7.565 3.494  -1.164 -0.001 O10 R3K 12 
R3K H1  H1 H 0 1 N N N 75.806 -12.387 2.500 -4.458 -1.127 -0.002 H1  R3K 13 
R3K H2  H2 H 0 1 N N N 81.067 -15.935 3.700 1.238  2.215  0.001  H2  R3K 14 
R3K H3  H3 H 0 1 N N N 79.719 -14.594 2.088 -1.247 2.192  0.004  H3  R3K 15 
R3K H4  H4 H 0 1 N N N 78.160 -15.118 6.743 1.146  -2.078 0.002  H4  R3K 16 
R3K H5  H5 H 0 1 N N N 80.549 -17.124 7.987 4.461  -1.138 -0.005 H5  R3K 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 
R3K O12 C2  DOUB N N 1  
R3K C2  O3  SING N N 2  
R3K C2  C4  SING N N 3  
R3K C9  C4  DOUB Y N 4  
R3K C9  C8  SING Y N 5  
R3K C4  N1  SING Y N 6  
R3K C8  C6  DOUB Y N 7  
R3K N1  C5  DOUB Y N 8  
R3K C6  C5  SING Y N 9  
R3K C6  C7  SING N N 10 
R3K O11 C7  DOUB N N 11 
R3K C7  O10 SING N N 12 
R3K O3  H1  SING N N 13 
R3K C8  H2  SING N N 14 
R3K C9  H3  SING N N 15 
R3K C5  H4  SING N N 16 
R3K O10 H5  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 
R3K SMILES           ACDLabs              12.01 "OC(=O)c1ccc(cn1)C(=O)O"                                                 
R3K InChI            InChI                1.03  "InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)" 
R3K InChIKey         InChI                1.03  LVPMIMZXDYBCDF-UHFFFAOYSA-N                                              
R3K SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(nc1)C(O)=O"                                                 
R3K SMILES           CACTVS               3.385 "OC(=O)c1ccc(nc1)C(O)=O"                                                 
R3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=O)O)C(=O)O"                                                 
R3K SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=O)O)C(=O)O"                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
R3K "SYSTEMATIC NAME" ACDLabs              12.01 "pyridine-2,5-dicarboxylic acid" 
R3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "pyridine-2,5-dicarboxylic 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 
R3K "Create component" 2022-06-15 RCSB 
R3K "Initial release"  2023-03-08 RCSB 
# 
