data_A1EMK
# 
_chem_comp.id                                    A1EMK 
_chem_comp.name                                  "2-azanyl-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_chem_comp.pdbx_modified_date                    2026-05-22 
_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                        143.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMK 
_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        ? 
_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 
A1EMK N1  N1  N 0 1 N N N N N N ? ? ? -1.445 1.153  -0.258 N1  A1EMK 1  
A1EMK N3  N2  N 0 1 N N N N N N ? ? ? -3.483 0.138  0.046  N3  A1EMK 2  
A1EMK C4  C1  C 0 1 N N N N N N ? ? ? -2.111 0.077  0.007  C4  A1EMK 3  
A1EMK C5  C2  C 0 1 N N N N N N ? ? ? 2.106  -0.059 0.067  C5  A1EMK 4  
A1EMK C1  C3  C 0 1 N N S N N N ? ? ? 0.637  0.020  0.392  C1  A1EMK 5  
A1EMK C2  C4  C 0 1 N N N N N N ? ? ? 0.010  1.205  -0.347 C2  A1EMK 6  
A1EMK C3  C5  C 0 1 N N N N N N ? ? ? -0.064 -1.266 -0.070 C3  A1EMK 7  
A1EMK N2  N3  N 0 1 N N N N N N ? ? ? -1.493 -1.127 0.250  N2  A1EMK 8  
A1EMK O1  O1  O 0 1 N N N N N N ? ? ? 2.553  -1.041 -0.477 O1  A1EMK 9  
A1EMK O2  O2  O 0 1 N N N N N N ? ? ? 2.919  0.962  0.383  O2  A1EMK 10 
A1EMK H3  H3  H 0 1 N N N N N N ? ? ? -3.936 0.979  -0.123 H3  A1EMK 11 
A1EMK H4  H4  H 0 1 N N N N N N ? ? ? -3.999 -0.659 0.243  H4  A1EMK 12 
A1EMK H7  H7  H 0 1 N N N N N N ? ? ? 0.505  0.144  1.467  H7  A1EMK 13 
A1EMK H8  H8  H 0 1 N N N N N N ? ? ? 0.307  1.173  -1.395 H8  A1EMK 14 
A1EMK H9  H9  H 0 1 N N N N N N ? ? ? 0.364  2.134  0.099  H9  A1EMK 15 
A1EMK H10 H10 H 0 1 N N N N N N ? ? ? 0.064  -1.393 -1.145 H10 A1EMK 16 
A1EMK H11 H11 H 0 1 N N N N N N ? ? ? 0.352  -2.125 0.458  H11 A1EMK 17 
A1EMK H12 H12 H 0 1 N N N N N N ? ? ? -1.991 -1.871 0.625  H12 A1EMK 18 
A1EMK H14 H14 H 0 1 N N N N N N ? ? ? 3.854  0.865  0.155  H14 A1EMK 19 
# 
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 
A1EMK O1 C5  DOUB N N 1  
A1EMK N3 C4  SING N N 2  
A1EMK C5 O2  SING N N 3  
A1EMK C5 C1  SING N N 4  
A1EMK C2 N1  SING N N 5  
A1EMK C2 C1  SING N N 6  
A1EMK N1 C4  DOUB N N 7  
A1EMK C1 C3  SING N N 8  
A1EMK C3 N2  SING N N 9  
A1EMK C4 N2  SING N N 10 
A1EMK N3 H3  SING N N 11 
A1EMK N3 H4  SING N N 12 
A1EMK C1 H7  SING N N 13 
A1EMK C2 H8  SING N N 14 
A1EMK C2 H9  SING N N 15 
A1EMK C3 H10 SING N N 16 
A1EMK C3 H11 SING N N 17 
A1EMK N2 H12 SING N N 18 
A1EMK O2 H14 SING N N 19 
# 
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 
A1EMK InChI            InChI                1.06  "InChI=1S/C5H9N3O2/c6-5-7-1-3(2-8-5)4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)" 
A1EMK InChIKey         InChI                1.06  PZWMQJZDDYQYGN-UHFFFAOYSA-N                                              
A1EMK SMILES_CANONICAL CACTVS               3.385 "NC1=NC[C@@H](CN1)C(O)=O"                                                
A1EMK SMILES           CACTVS               3.385 "NC1=NC[CH](CN1)C(O)=O"                                                  
A1EMK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H](CN=C(N1)N)C(=O)O"                                               
A1EMK SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(CN=C(N1)N)C(=O)O"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EMK 
_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~{R})-2-azanyl-1,4,5,6-tetrahydropyrimidine-5-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 
A1EMK "Create component"   2025-02-28 PDBC 
A1EMK "Modify coordinates" 2026-05-19 RCSB 
A1EMK "Initial release"    2026-05-27 RCSB 
# 
