data_Q3O
# 
_chem_comp.id                                    Q3O 
_chem_comp.name                                  "3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 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                     2022-06-01 
_chem_comp.pdbx_modified_date                    2022-12-16 
_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                        155.108 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q3O 
_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        8CTF 
_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 
Q3O C02  C1 C 0 1 N N N 19.752 17.374 -13.436 -0.454 0.682  -0.002 C02  Q3O 1  
Q3O C03  C2 C 0 1 N N N 19.465 17.351 -14.939 0.513  -0.286 -0.000 C03  Q3O 2  
Q3O C04  C3 C 0 1 N N N 18.270 16.596 -15.518 1.936  0.097  -0.001 C04  Q3O 3  
Q3O C08  C4 C 0 1 N N N 21.539 18.819 -15.358 -1.121 -2.010 0.003  C08  Q3O 4  
Q3O C09  C5 C 0 1 N N N 21.830 18.847 -13.861 -2.143 -1.122 -0.005 C09  Q3O 5  
Q3O C10  C6 C 0 1 N N N 20.934 18.125 -12.918 -1.863 0.261  -0.001 C10  Q3O 6  
Q3O N07  N1 N 0 1 N N N 20.364 18.073 -15.877 0.162  -1.611 0.002  N07  Q3O 7  
Q3O O01  O1 O 0 1 N N N 18.915 16.697 -12.542 -0.121 1.996  0.001  O01  Q3O 8  
Q3O O05  O2 O 0 1 N N N 17.323 16.215 -14.779 2.891  -0.855 0.001  O05  Q3O 9  
Q3O O06  O3 O 0 1 N N N 18.232 16.360 -16.755 2.250  1.271  -0.002 O06  Q3O 10 
Q3O O11  O4 O 0 1 N N N 21.171 18.154 -11.757 -2.765 1.085  0.003  O11  Q3O 11 
Q3O H081 H1 H 0 0 N N N 22.189 19.343 -16.043 -1.343 -3.067 -0.000 H081 Q3O 12 
Q3O H091 H2 H 0 0 N N N 22.685 19.390 -13.486 -3.166 -1.469 -0.014 H091 Q3O 13 
Q3O H071 H3 H 0 0 N N N 20.177 18.057 -16.859 0.863  -2.282 0.007  H071 Q3O 14 
Q3O H1   H4 H 0 1 N N N 19.236 16.815 -11.656 -0.881 2.594  0.004  H1   Q3O 15 
Q3O H2   H5 H 0 1 N N N 16.669 15.771 -15.306 3.810  -0.555 0.001  H2   Q3O 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 
Q3O O06 C04  DOUB N N 1  
Q3O N07 C08  SING N N 2  
Q3O N07 C03  SING N N 3  
Q3O C04 C03  SING N N 4  
Q3O C04 O05  SING N N 5  
Q3O C08 C09  DOUB N N 6  
Q3O C03 C02  DOUB N N 7  
Q3O C09 C10  SING N N 8  
Q3O C02 C10  SING N N 9  
Q3O C02 O01  SING N N 10 
Q3O C10 O11  DOUB N N 11 
Q3O C08 H081 SING N N 12 
Q3O C09 H091 SING N N 13 
Q3O N07 H071 SING N N 14 
Q3O O01 H1   SING N N 15 
Q3O O05 H2   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 
Q3O SMILES           ACDLabs              12.01 "OC1=C(NC=CC1=O)C(=O)O"                                                
Q3O InChI            InChI                1.03  "InChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,9H,(H,7,8)(H,10,11)" 
Q3O InChIKey         InChI                1.03  NLNJLZRQHDZFBV-UHFFFAOYSA-N                                            
Q3O SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1=C(O)C(=O)C=CN1"                                              
Q3O SMILES           CACTVS               3.385 "OC(=O)C1=C(O)C(=O)C=CN1"                                              
Q3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CNC(=C(C1=O)O)C(=O)O"                                              
Q3O SMILES           "OpenEye OEToolkits" 2.0.7 "C1=CNC(=C(C1=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 
Q3O "SYSTEMATIC NAME" ACDLabs              12.01 "3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid"       
Q3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-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 
Q3O "Create component" 2022-06-01 RCSB 
Q3O "Initial release"  2022-12-21 RCSB 
# 
