data_OJX
# 
_chem_comp.id                                    OJX 
_chem_comp.name                                  "5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-02-07 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        155.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OJX 
_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        8I7V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
OJX C06 C1 C 0 1 Y N N N N N 113.295 133.304 90.054 -1.788 0.563  0.008  C06 OJX 1  
OJX C07 C2 C 0 1 Y N N N N N 114.717 134.463 91.394 -0.062 -0.944 0.016  C07 OJX 2  
OJX C08 C3 C 0 1 Y N N N N N 114.964 133.317 92.116 0.853  0.107  0.002  C08 OJX 3  
OJX C09 C4 C 0 1 Y N N N N N 113.543 132.156 90.781 -0.880 1.611  -0.005 C09 OJX 4  
OJX C10 C5 C 0 1 N N N N N N 112.330 133.265 88.878 -3.267 0.851  0.004  C10 OJX 5  
OJX C11 C6 C 0 1 N N N N N N 115.926 133.374 93.283 2.306  -0.173 -0.001 C11 OJX 6  
OJX N04 N1 N 1 1 Y N N N N N 113.886 134.431 90.377 -1.360 -0.688 0.018  N04 OJX 7  
OJX N05 N2 N 0 1 Y N N N N N 114.377 132.188 91.801 0.415  1.365  -0.007 N05 OJX 8  
OJX O01 O1 O 0 1 N N N N N N 113.636 135.597 89.642 -2.291 -1.754 0.030  O01 OJX 9  
OJX O02 O2 O 0 1 N N N N N N 116.296 134.499 93.701 2.704  -1.321 0.008  O02 OJX 10 
OJX O03 O3 O 0 1 N N N N N N 116.341 132.314 93.811 3.188  0.845  -0.013 O03 OJX 11 
OJX H1  H1 H 0 1 N N N N N N 115.206 135.387 91.663 0.289  -1.966 0.023  H1  OJX 12 
OJX H2  H2 H 0 1 N N N N N N 113.053 131.231 90.513 -1.234 2.631  -0.013 H2  OJX 13 
OJX H3  H3 H 0 1 N N N N N N 112.882 133.024 87.958 -3.625 0.928  1.031  H3  OJX 14 
OJX H4  H4 H 0 1 N N N N N N 111.564 132.496 89.058 -3.453 1.791  -0.517 H4  OJX 15 
OJX H5  H5 H 0 1 N N N N N N 111.846 134.247 88.769 -3.793 0.043  -0.504 H5  OJX 16 
OJX H7  H7 H 0 1 N N N N N N 116.935 132.525 94.522 4.127  0.612  -0.015 H7  OJX 17 
OJX H6  H6 H 0 1 N N N N N N 114.140 136.315 90.006 -2.553 -2.059 -0.849 H6  OJX 18 
# 
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 
OJX C10 C06 SING N N 1  
OJX O01 N04 SING N N 2  
OJX C06 N04 DOUB Y N 3  
OJX C06 C09 SING Y N 4  
OJX N04 C07 SING Y N 5  
OJX C09 N05 DOUB Y N 6  
OJX C07 C08 DOUB Y N 7  
OJX N05 C08 SING Y N 8  
OJX C08 C11 SING N N 9  
OJX C11 O02 DOUB N N 10 
OJX C11 O03 SING N N 11 
OJX C07 H1  SING N N 12 
OJX C09 H2  SING N N 13 
OJX C10 H3  SING N N 14 
OJX C10 H4  SING N N 15 
OJX C10 H5  SING N N 16 
OJX O03 H7  SING N N 17 
OJX O01 H6  SING N N 18 
# 
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 
OJX InChI            InChI                1.06  "InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H-,7,9,10,11)/p+1" 
OJX InChIKey         InChI                1.06  SVUSRFFHFGAVHH-UHFFFAOYSA-O                                                 
OJX SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(c[n+]1O)C(O)=O"                                                     
OJX SMILES           CACTVS               3.385 "Cc1cnc(c[n+]1O)C(O)=O"                                                     
OJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c[n+]1O)C(=O)O"                                                     
OJX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(c[n+]1O)C(=O)O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           OJX 
_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        "5-methyl-4-oxidanyl-pyrazin-4-ium-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 
OJX "Create component" 2023-02-07 PDBJ 
OJX "Initial release"  2023-11-22 RCSB 
# 
