data_A1BMO
# 
_chem_comp.id                                    A1BMO 
_chem_comp.name                                  "1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        181.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMO 
_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        7HS7 
_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 
A1BMO N1  N1  N 0 1 N N N N N N -22.926 -34.081 19.709 0.980  0.114  0.153  N1  A1BMO 1  
A1BMO N3  N2  N 0 1 Y N N N N N -26.393 -35.011 20.308 -2.707 -0.357 -0.061 N3  A1BMO 2  
A1BMO C4  C1  C 0 1 N N N N N N -21.995 -35.173 19.913 2.247  -0.621 0.125  C4  A1BMO 3  
A1BMO C5  C2  C 0 1 N N N N N N -24.221 -34.178 19.400 -0.186 -0.549 0.024  C5  A1BMO 4  
A1BMO C6  C3  C 0 1 Y N N N N N -25.041 -35.163 20.109 -1.461 0.191  0.058  C6  A1BMO 5  
A1BMO C7  C4  C 0 1 Y N N N N N -25.718 -36.906 21.171 -2.889 1.801  0.187  C7  A1BMO 6  
A1BMO C8  C5  C 0 1 Y N N N N N -26.818 -36.147 20.978 -3.599 0.659  0.017  C8  A1BMO 7  
A1BMO C1  C6  C 0 1 N N N N N N -21.015 -34.868 17.620 4.724  -0.419 0.387  C1  A1BMO 8  
A1BMO C2  C7  C 0 1 N N N N N N -20.719 -34.975 19.108 3.410  0.359  0.292  C2  A1BMO 9  
A1BMO C3  C8  C 0 1 N N N N N N -19.952 -33.758 19.600 3.461  1.300  -0.914 C3  A1BMO 10 
A1BMO C9  C9  C 0 1 N N N N N N -27.266 -33.920 19.885 -3.020 -1.776 -0.246 C9  A1BMO 11 
A1BMO N2  N3  N 0 1 Y N N N N N -24.603 -36.302 20.639 -1.594 1.491  0.209  N2  A1BMO 12 
A1BMO O1  O1  O 0 1 N N N N N N -24.731 -33.405 18.592 -0.187 -1.756 -0.122 O1  A1BMO 13 
A1BMO H10 H1  H 0 1 N N N N N N -22.559 -33.156 19.811 0.981  1.077  0.270  H10 A1BMO 14 
A1BMO H8  H2  H 0 1 N N N N N N -22.473 -36.113 19.600 2.265  -1.347 0.938  H8  A1BMO 15 
A1BMO H9  H3  H 0 1 N N N N N N -21.739 -35.229 20.981 2.344  -1.141 -0.828 H9  A1BMO 16 
A1BMO H11 H4  H 0 1 N N N N N N -25.714 -37.861 21.676 -3.302 2.794  0.286  H11 A1BMO 17 
A1BMO H12 H5  H 0 1 N N N N N N -27.827 -36.379 21.285 -4.674 0.575  -0.041 H12 A1BMO 18 
A1BMO H1  H6  H 0 1 N N N N N N -21.569 -35.759 17.291 5.552  0.280  0.506  H1  A1BMO 19 
A1BMO H2  H7  H 0 1 N N N N N N -21.620 -33.969 17.430 4.688  -1.089 1.246  H2  A1BMO 20 
A1BMO H3  H8  H 0 1 N N N N N N -20.069 -34.798 17.062 4.868  -1.002 -0.522 H3  A1BMO 21 
A1BMO H4  H9  H 0 1 N N N N N N -20.083 -35.859 19.262 3.266  0.942  1.202  H4  A1BMO 22 
A1BMO H6  H10 H 0 1 N N N N N N -19.751 -33.861 20.677 3.605  0.717  -1.824 H6  A1BMO 23 
A1BMO H5  H11 H 0 1 N N N N N N -18.999 -33.680 19.056 2.525  1.854  -0.982 H5  A1BMO 24 
A1BMO H7  H12 H 0 1 N N N N N N -20.550 -32.852 19.424 4.289  1.998  -0.795 H7  A1BMO 25 
A1BMO H15 H13 H 0 1 N N N N N N -26.669 -33.148 19.377 -3.141 -2.251 0.727  H15 A1BMO 26 
A1BMO H14 H14 H 0 1 N N N N N N -28.029 -34.308 19.194 -3.945 -1.873 -0.815 H14 A1BMO 27 
A1BMO H13 H15 H 0 1 N N N N N N -27.758 -33.482 20.766 -2.207 -2.260 -0.788 H13 A1BMO 28 
# 
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 
A1BMO C1 C2  SING N N 1  
A1BMO C2 C3  SING N N 2  
A1BMO C2 C4  SING N N 3  
A1BMO C4 N1  SING N N 4  
A1BMO N1 C5  SING N N 5  
A1BMO C5 O1  DOUB N N 6  
A1BMO C5 C6  SING N N 7  
A1BMO C6 N2  DOUB Y N 8  
A1BMO N2 C7  SING Y N 9  
A1BMO C7 C8  DOUB Y N 10 
A1BMO C8 N3  SING Y N 11 
A1BMO N3 C9  SING N N 12 
A1BMO C6 N3  SING Y N 13 
A1BMO N1 H10 SING N N 14 
A1BMO C4 H8  SING N N 15 
A1BMO C4 H9  SING N N 16 
A1BMO C7 H11 SING N N 17 
A1BMO C8 H12 SING N N 18 
A1BMO C1 H1  SING N N 19 
A1BMO C1 H2  SING N N 20 
A1BMO C1 H3  SING N N 21 
A1BMO C2 H4  SING N N 22 
A1BMO C3 H6  SING N N 23 
A1BMO C3 H5  SING N N 24 
A1BMO C3 H7  SING N N 25 
A1BMO C9 H15 SING N N 26 
A1BMO C9 H14 SING N N 27 
A1BMO C9 H13 SING N N 28 
# 
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 
A1BMO SMILES           ACDLabs              14.52   "O=C(NCC(C)C)c1nccn1C"                                                           
A1BMO InChI            InChI                1.06    "InChI=1S/C9H15N3O/c1-7(2)6-11-9(13)8-10-4-5-12(8)3/h4-5,7H,6H2,1-3H3,(H,11,13)" 
A1BMO InChIKey         InChI                1.06    ITOJSUFSGQMSOE-UHFFFAOYSA-N                                                      
A1BMO SMILES_CANONICAL CACTVS               3.385   "CC(C)CNC(=O)c1nccn1C"                                                           
A1BMO SMILES           CACTVS               3.385   "CC(C)CNC(=O)c1nccn1C"                                                           
A1BMO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CNC(=O)c1nccn1C"                                                           
A1BMO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CNC(=O)c1nccn1C"                                                           
# 
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 
A1BMO "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide" 
A1BMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-(2-methylpropyl)imidazole-2-carboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMO "Create component" 2024-12-23 RCSB 
A1BMO "Initial release"  2025-08-13 RCSB 
# 
