data_YHU
# 
_chem_comp.id                                    YHU 
_chem_comp.name                                  "~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-01-05 
_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                        153.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YHU 
_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        8PD1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
YHU C1  C1  C 0 1 N N N N N N -8.189 -8.299  -15.615 3.409  -1.214 0.636  C1  YHU 1  
YHU C2  C2  C 0 1 N N N N N N -7.303 -8.244  -16.841 2.573  -0.013 0.188  C2  YHU 2  
YHU C3  C3  C 0 1 N N N N N N -6.919 -6.823  -17.173 3.085  0.490  -1.163 C3  YHU 3  
YHU N1  N1  N 0 1 N N N N N N -6.086 -9.020  -16.616 1.170  -0.414 0.061  N1  YHU 4  
YHU C4  C4  C 0 1 N N N N N N -5.745 -10.118 -17.285 0.192  0.506  0.178  C4  YHU 5  
YHU O1  O1  O 0 1 N N N N N N -6.421 -11.140 -17.225 0.475  1.670  0.390  O1  YHU 6  
YHU C5  C5  C 0 1 Y N N N N N -4.489 -10.083 -18.048 -1.218 0.102  0.050  C5  YHU 7  
YHU C6  C6  C 0 1 Y N N N N N -3.838 -11.089 -18.698 -2.304 0.922  0.146  C6  YHU 8  
YHU N2  N2  N 0 1 Y N N N N N -2.707 -10.543 -19.235 -3.399 0.147  -0.034 N2  YHU 9  
YHU C7  C7  C 0 1 Y N N N N N -2.694 -9.249  -18.902 -2.976 -1.127 -0.236 C7  YHU 10 
YHU N3  N3  N 0 1 Y N N N N N -3.739 -8.921  -18.177 -1.675 -1.154 -0.191 N3  YHU 11 
YHU H1  H1  H 0 1 N N N N N N -8.452 -9.345  -15.398 3.325  -2.010 -0.104 H1  YHU 12 
YHU H2  H2  H 0 1 N N N N N N -7.653 -7.870  -14.756 4.453  -0.915 0.730  H2  YHU 13 
YHU H3  H3  H 0 1 N N N N N N -9.107 -7.721  -15.800 3.045  -1.572 1.599  H3  YHU 14 
YHU H4  H4  H 0 1 N N N N N N -7.854 -8.669  -17.693 2.657  0.784  0.928  H4  YHU 15 
YHU H5  H5  H 0 1 N N N N N N -7.828 -6.228  -17.345 3.001  -0.307 -1.903 H5  YHU 16 
YHU H6  H6  H 0 1 N N N N N N -6.351 -6.392  -16.336 2.490  1.345  -1.482 H6  YHU 17 
YHU H7  H7  H 0 1 N N N N N N -6.298 -6.814  -18.081 4.129  0.788  -1.068 H7  YHU 18 
YHU H8  H8  H 0 1 N N N N N N -5.461 -8.701  -15.904 0.945  -1.343 -0.108 H8  YHU 19 
YHU H9  H9  H 0 1 N N N N N N -4.155 -12.119 -18.774 -2.292 1.987  0.330  H9  YHU 20 
YHU H10 H10 H 0 1 N N N N N N -2.017 -11.023 -19.777 -4.322 0.448  -0.018 H10 YHU 21 
YHU H11 H11 H 0 1 N N N N N N -1.918 -8.557  -19.194 -3.615 -1.980 -0.410 H11 YHU 22 
# 
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 
YHU N2 C7  SING Y N 1  
YHU N2 C6  SING Y N 2  
YHU C7 N3  DOUB Y N 3  
YHU C6 C5  DOUB Y N 4  
YHU N3 C5  SING Y N 5  
YHU C5 C4  SING N N 6  
YHU C4 O1  DOUB N N 7  
YHU C4 N1  SING N N 8  
YHU C3 C2  SING N N 9  
YHU C2 N1  SING N N 10 
YHU C2 C1  SING N N 11 
YHU C1 H1  SING N N 12 
YHU C1 H2  SING N N 13 
YHU C1 H3  SING N N 14 
YHU C2 H4  SING N N 15 
YHU C3 H5  SING N N 16 
YHU C3 H6  SING N N 17 
YHU C3 H7  SING N N 18 
YHU N1 H8  SING N N 19 
YHU C6 H9  SING N N 20 
YHU N2 H10 SING N N 21 
YHU C7 H11 SING N N 22 
# 
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 
YHU InChI            InChI                1.06  "InChI=1S/C7H11N3O/c1-5(2)10-7(11)6-3-8-4-9-6/h3-5H,1-2H3,(H,8,9)(H,10,11)" 
YHU InChIKey         InChI                1.06  OWYKHVLWBVIMNI-UHFFFAOYSA-N                                                 
YHU SMILES_CANONICAL CACTVS               3.385 "CC(C)NC(=O)c1c[nH]cn1"                                                     
YHU SMILES           CACTVS               3.385 "CC(C)NC(=O)c1c[nH]cn1"                                                     
YHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)c1c[nH]cn1"                                                     
YHU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)c1c[nH]cn1"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           YHU 
_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        "~{N}-propan-2-yl-1~{H}-imidazole-4-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 
YHU "Create component" 2023-06-19 PDBE 
YHU "Initial release"  2024-01-10 RCSB 
# 
