data_A1JDZ
# 
_chem_comp.id                                    A1JDZ 
_chem_comp.name                                  "1~{H}-imidazole-2,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-23 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        100.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDZ 
_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        9RAS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JDZ C1  C1 C 0 1 Y N N N N N 49.666 -33.865 -12.969 -0.701 -1.179 -0.013 C1  A1JDZ 1  
A1JDZ N   N1 N 0 1 Y N N N N N 49.785 -33.639 -14.272 0.679  -1.171 0.012  N   A1JDZ 2  
A1JDZ C   C2 C 0 1 Y N N N N N 48.303 -33.850 -12.702 -1.098 0.109  -0.022 C   A1JDZ 3  
A1JDZ O   O1 O 0 1 N N N N N N 47.698 -34.046 -11.463 -2.387 0.546  -0.051 O   A1JDZ 4  
A1JDZ C12 C3 C 0 1 Y N N N N N 48.570 -33.490 -14.785 1.069  0.130  0.023  C12 A1JDZ 5  
A1JDZ N1  N2 N 0 1 Y N N N N N 47.669 -33.615 -13.837 -0.002 0.887  0.002  N1  A1JDZ 6  
A1JDZ O1  O2 O 0 1 N N N N N N 48.249 -33.242 -16.128 2.349  0.573  0.048  O1  A1JDZ 7  
A1JDZ H11 H1 H 0 1 N N N N N N 50.466 -34.027 -12.261 -1.339 -2.050 -0.027 H11 A1JDZ 8  
A1JDZ H1  H2 H 0 1 N N N N N N 50.645 -33.589 -14.781 1.261  -1.947 0.020  H1  A1JDZ 9  
A1JDZ HO1 H3 H 0 1 N N N N N N 46.755 -33.985 -11.557 -2.779 0.673  0.824  HO1 A1JDZ 10 
A1JDZ H12 H4 H 0 1 N N N N N N 47.306 -33.184 -16.223 2.737  0.703  -0.828 H12 A1JDZ 11 
# 
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 
A1JDZ N   C1  SING Y N 1  
A1JDZ N   C12 SING Y N 2  
A1JDZ C   O   SING N N 3  
A1JDZ C   C1  DOUB Y N 4  
A1JDZ C   N1  SING Y N 5  
A1JDZ C12 N1  DOUB Y N 6  
A1JDZ C12 O1  SING N N 7  
A1JDZ C1  H11 SING N N 8  
A1JDZ N   H1  SING N N 9  
A1JDZ O   HO1 SING N N 10 
A1JDZ O1  H12 SING N N 11 
# 
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 
A1JDZ InChI            InChI                1.06  "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7)" 
A1JDZ InChIKey         InChI                1.06  SHFCYMWGNNAKEL-UHFFFAOYSA-N                           
A1JDZ SMILES_CANONICAL CACTVS               3.385 "Oc1[nH]cc(O)n1"                                      
A1JDZ SMILES           CACTVS               3.385 "Oc1[nH]cc(O)n1"                                      
A1JDZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc([nH]1)O)O"                                    
A1JDZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc([nH]1)O)O"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JDZ 
_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        "1~{H}-imidazole-2,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDZ "Create component" 2025-05-23 PDBE 
A1JDZ "Initial release"  2025-11-19 RCSB 
# 
