data_A1EHR
# 
_chem_comp.id                                    A1EHR 
_chem_comp.name                                  5-methyl-1,2-oxazole-3-carbohydrazide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        141.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHR 
_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        9KXN 
_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 
A1EHR N1 N1 N 0 1 Y N N N N N -12.831 24.024 13.911 -0.591 -1.202 0.001  N1 A1EHR 1  
A1EHR N3 N2 N 0 1 N N N N N N -11.586 20.101 13.324 3.626  -0.302 0.020  N3 A1EHR 2  
A1EHR C4 C1 C 0 1 Y N N N N N -13.637 23.196 13.296 -0.073 0.001  0.005  C4 A1EHR 3  
A1EHR C5 C2 C 0 1 N N N N N N -13.286 21.783 13.087 1.368  0.351  0.012  C5 A1EHR 4  
A1EHR C1 C3 C 0 1 N N N N N N -15.525 26.332 13.226 -3.701 0.529  -0.009 C1 A1EHR 5  
A1EHR C2 C4 C 0 1 Y N N N N N -14.682 25.119 13.308 -2.257 0.097  -0.004 C2 A1EHR 6  
A1EHR C3 C5 C 0 1 Y N N N N N -14.812 23.844 12.902 -1.172 0.905  0.003  C3 A1EHR 7  
A1EHR N2 N3 N 0 1 N N N N N N -12.071 21.416 13.489 2.299  -0.624 0.014  N2 A1EHR 8  
A1EHR O1 O1 O 0 1 Y N N N N N -13.492 25.261 13.923 -1.799 -1.163 -0.005 O1 A1EHR 9  
A1EHR O2 O2 O 0 1 N N N N N N -14.082 20.996 12.569 1.711  1.517  0.016  O2 A1EHR 10 
A1EHR H1 H1 H 0 1 N N N N N N -10.658 20.039 13.692 4.200  -1.132 0.021  H1 A1EHR 11 
A1EHR H2 H2 H 0 1 N N N N N N -12.181 19.463 13.812 3.857  0.296  -0.759 H2 A1EHR 12 
A1EHR H3 H3 H 0 1 N N N N N N -15.004 27.174 13.705 -4.344 -0.351 -0.014 H3 A1EHR 13 
A1EHR H4 H4 H 0 1 N N N N N N -15.718 26.573 12.170 -3.905 1.123  0.882  H4 A1EHR 14 
A1EHR H5 H5 H 0 1 N N N N N N -16.480 26.150 13.741 -3.898 1.128  -0.898 H5 A1EHR 15 
A1EHR H6 H6 H 0 1 N N N N N N -15.651 23.410 12.379 -1.146 1.984  0.006  H6 A1EHR 16 
A1EHR H7 H7 H 0 1 N N N N N N -11.481 22.097 13.923 2.026  -1.555 0.011  H7 A1EHR 17 
# 
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 
A1EHR O2 C5 DOUB N N 1  
A1EHR C3 C4 SING Y N 2  
A1EHR C3 C2 DOUB Y N 3  
A1EHR C5 C4 SING N N 4  
A1EHR C5 N2 SING N N 5  
A1EHR C1 C2 SING N N 6  
A1EHR C4 N1 DOUB Y N 7  
A1EHR C2 O1 SING Y N 8  
A1EHR N3 N2 SING N N 9  
A1EHR N1 O1 SING Y N 10 
A1EHR N3 H1 SING N N 11 
A1EHR N3 H2 SING N N 12 
A1EHR C1 H3 SING N N 13 
A1EHR C1 H4 SING N N 14 
A1EHR C1 H5 SING N N 15 
A1EHR C3 H6 SING N N 16 
A1EHR N2 H7 SING N N 17 
# 
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 
A1EHR InChI            InChI                1.06  "InChI=1S/C5H7N3O2/c1-3-2-4(8-10-3)5(9)7-6/h2H,6H2,1H3,(H,7,9)" 
A1EHR InChIKey         InChI                1.06  MKVLYUIHTXXSHQ-UHFFFAOYSA-N                                     
A1EHR SMILES_CANONICAL CACTVS               3.385 "Cc1onc(c1)C(=O)NN"                                             
A1EHR SMILES           CACTVS               3.385 "Cc1onc(c1)C(=O)NN"                                             
A1EHR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)NN"                                             
A1EHR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)NN"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EHR 
_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-1,2-oxazole-3-carbohydrazide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EHR "Create component" 2024-12-11 PDBC 
A1EHR "Initial release"  2025-08-27 RCSB 
# 
