data_A1AJU
# 
_chem_comp.id                                    A1AJU 
_chem_comp.name                                  4-ethenyl-1H-imidazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        94.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJU 
_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        7H1Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJU N1 N1 N 0 1 Y N N N N N -8.542  5.501 -17.347 0.250  1.005  0.000  N1 A1AJU 1  
A1AJU C4 C1 C 0 1 Y N N N N N -7.241  5.742 -17.309 1.550  0.917  -0.000 C4 A1AJU 2  
A1AJU C  C2 C 0 1 N N N N N N -11.189 4.878 -18.345 -2.625 0.396  -0.000 C  A1AJU 3  
A1AJU C1 C3 C 0 1 N N N N N N -10.146 4.907 -19.126 -1.718 -0.572 -0.000 C1 A1AJU 4  
A1AJU C2 C4 C 0 1 Y N N N N N -8.829  5.219 -18.676 -0.279 -0.237 0.000  C2 A1AJU 5  
A1AJU N  N2 N 0 1 Y N N N N N -6.677  5.631 -18.515 1.904  -0.387 -0.000 N  A1AJU 6  
A1AJU C3 C5 C 0 1 Y N N N N N -7.668  5.298 -19.393 0.753  -1.124 0.000  C3 A1AJU 7  
A1AJU H5 H2 H 0 1 N N N N N N -6.700  5.998 -16.410 2.235  1.752  -0.000 H5 A1AJU 8  
A1AJU H1 H3 H 0 1 N N N N N N -11.082 5.098 -17.293 -2.311 1.429  0.000  H1 A1AJU 9  
A1AJU H  H4 H 0 1 N N N N N N -12.160 4.634 -18.750 -3.676 0.150  -0.000 H  A1AJU 10 
A1AJU H2 H5 H 0 1 N N N N N N -10.287 4.682 -20.173 -2.032 -1.606 -0.001 H2 A1AJU 11 
A1AJU H4 H6 H 0 1 N N N N N N -5.711  5.766 -18.734 2.809  -0.736 -0.001 H4 A1AJU 12 
A1AJU H3 H7 H 0 1 N N N N N N -7.556  5.129 -20.454 0.677  -2.201 0.000  H3 A1AJU 13 
# 
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 
A1AJU C1 C  DOUB N N 1  
A1AJU C2 C1 SING N N 2  
A1AJU C2 C3 DOUB Y N 3  
A1AJU C3 N  SING Y N 4  
A1AJU N  C4 SING Y N 5  
A1AJU C4 N1 DOUB Y N 6  
A1AJU N1 C2 SING Y N 7  
A1AJU C4 H5 SING N N 8  
A1AJU C  H1 SING N N 9  
A1AJU C  H  SING N N 10 
A1AJU C1 H2 SING N N 11 
A1AJU N  H4 SING N N 12 
A1AJU C3 H3 SING N N 13 
# 
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 
A1AJU SMILES           ACDLabs              12.01 "C=Cc1c[NH]cn1"                                      
A1AJU InChI            InChI                1.06  "InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)" 
A1AJU InChIKey         InChI                1.06  MHQZDNQHLGFBRN-UHFFFAOYSA-N                          
A1AJU SMILES_CANONICAL CACTVS               3.385 "C=Cc1c[nH]cn1"                                      
A1AJU SMILES           CACTVS               3.385 "C=Cc1c[nH]cn1"                                      
A1AJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=Cc1c[nH]cn1"                                      
A1AJU SMILES           "OpenEye OEToolkits" 2.0.7 "C=Cc1c[nH]cn1"                                      
# 
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 
A1AJU "SYSTEMATIC NAME" ACDLabs              12.01 4-ethenyl-1H-imidazole      
A1AJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-ethenyl-1~{H}-imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJU "Create component" 2024-04-03 RCSB 
A1AJU "Initial release"  2024-05-08 RCSB 
# 
