data_A1BD5
# 
_chem_comp.id                                    A1BD5 
_chem_comp.name                                  oxopyricid 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        207.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD5 
_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        9E1H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BD5 N1 N1 N 0 1 Y N N N N N 171.427 227.920 244.671 0.242  -1.869 -0.000 N1 A1BD5 1  
A1BD5 N3 N2 N 0 1 N N N N N N 172.884 226.191 244.124 -2.056 -1.345 -0.000 N3 A1BD5 2  
A1BD5 C4 C1 C 0 1 Y N N N N N 172.515 227.186 244.995 -0.728 -0.968 -0.000 C4 A1BD5 3  
A1BD5 C5 C2 C 0 1 Y N N N N N 173.262 227.402 246.169 -0.421 0.407  -0.000 C5 A1BD5 4  
A1BD5 C6 C3 C 0 1 N N N N N N 174.422 226.566 246.442 -1.531 1.375  -0.000 C6 A1BD5 5  
A1BD5 C7 C4 C 0 1 N N N N N N 173.948 225.374 244.346 -3.034 -0.425 0.000  C7 A1BD5 6  
A1BD5 C8 C5 C 0 1 N N N N N N 171.232 230.282 247.612 3.325  0.192  0.000  C8 A1BD5 7  
A1BD5 C1 C6 C 0 1 Y N N N N N 172.836 228.437 247.022 0.908  0.816  -0.000 C1 A1BD5 8  
A1BD5 C2 C7 C 0 1 Y N N N N N 171.730 229.178 246.720 1.896  -0.176 -0.000 C2 A1BD5 9  
A1BD5 C3 C8 C 0 1 Y N N N N N 171.054 228.879 245.512 1.511  -1.521 -0.000 C3 A1BD5 10 
A1BD5 O1 O1 O 0 1 N N N N N N 175.136 226.664 247.418 -1.317 2.572  -0.000 O1 A1BD5 11 
A1BD5 N2 N3 N 0 1 N N N N N N 174.663 225.603 245.492 -2.795 0.896  0.000  N2 A1BD5 12 
A1BD5 O2 O2 O 0 1 N N N N N N 174.253 224.488 243.568 -4.189 -0.805 0.001  O2 A1BD5 13 
A1BD5 O3 O3 O 0 1 N N N N N N 170.023 230.622 247.522 3.651  1.363  0.000  O3 A1BD5 14 
A1BD5 O4 O4 O 0 1 N N N N N N 172.045 230.795 248.407 4.269  -0.770 0.000  O4 A1BD5 15 
A1BD5 H1 H1 H 0 1 N N N N N N 172.347 226.062 243.290 -2.286 -2.288 -0.000 H1 A1BD5 16 
A1BD5 H2 H2 H 0 1 N N N N N N 173.390 228.647 247.925 1.169  1.864  -0.001 H2 A1BD5 17 
A1BD5 H3 H3 H 0 1 N N N N N N 170.183 229.466 245.259 2.271  -2.289 0.000  H3 A1BD5 18 
A1BD5 H4 H4 H 0 1 N N N N N N 175.446 225.003 245.655 -3.541 1.516  0.001  H4 A1BD5 19 
A1BD5 H5 H5 H 0 1 N N N N N N 171.608 231.466 248.918 5.191  -0.479 0.001  H5 A1BD5 20 
# 
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 
A1BD5 O2 C7 DOUB N N 1  
A1BD5 N3 C7 SING N N 2  
A1BD5 N3 C4 SING N N 3  
A1BD5 C7 N2 SING N N 4  
A1BD5 N1 C4 DOUB Y N 5  
A1BD5 N1 C3 SING Y N 6  
A1BD5 C4 C5 SING Y N 7  
A1BD5 N2 C6 SING N N 8  
A1BD5 C3 C2 DOUB Y N 9  
A1BD5 C5 C6 SING N N 10 
A1BD5 C5 C1 DOUB Y N 11 
A1BD5 C6 O1 DOUB N N 12 
A1BD5 C2 C1 SING Y N 13 
A1BD5 C2 C8 SING N N 14 
A1BD5 O3 C8 DOUB N N 15 
A1BD5 C8 O4 SING N N 16 
A1BD5 N3 H1 SING N N 17 
A1BD5 C1 H2 SING N N 18 
A1BD5 C3 H3 SING N N 19 
A1BD5 N2 H4 SING N N 20 
A1BD5 O4 H5 SING N N 21 
# 
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 
A1BD5 SMILES           ACDLabs              14.52   "O=C(O)c1cnc2NC(=O)NC(=O)c2c1"                                                                 
A1BD5 InChI            InChI                1.06    "InChI=1S/C8H5N3O4/c12-6-4-1-3(7(13)14)2-9-5(4)10-8(15)11-6/h1-2H,(H,13,14)(H2,9,10,11,12,15)" 
A1BD5 InChIKey         InChI                1.06    PCCNUUFPHRNLKB-UHFFFAOYSA-N                                                                    
A1BD5 SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1cnc2NC(=O)NC(=O)c2c1"                                                                 
A1BD5 SMILES           CACTVS               3.385   "OC(=O)c1cnc2NC(=O)NC(=O)c2c1"                                                                 
A1BD5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cnc2c1C(=O)NC(=O)N2)C(=O)O"                                                               
A1BD5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cnc2c1C(=O)NC(=O)N2)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 
A1BD5 "SYSTEMATIC NAME" ACDLabs              14.52   "2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylic acid"  
A1BD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,4-bis(oxidanylidene)-1~{H}-pyrido[2,3-d]pyrimidine-6-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 
A1BD5 "Create component" 2024-10-22 RCSB 
A1BD5 "Initial release"  2024-10-30 RCSB 
# 
