data_A1ADJ
# 
_chem_comp.id                                    A1ADJ 
_chem_comp.name                                  cyclohexa-1,4-diene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_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                        80.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADJ 
_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        8VQU 
_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 
A1ADJ C6  C1 C 0 1 N N N N N N 5.870 1.521 -13.226 0.664  1.229  0.083  C6  A1ADJ 1  
A1ADJ C4  C2 C 0 1 N N N N N N 4.087 2.462 -11.861 -1.462 0.017  -0.155 C4  A1ADJ 2  
A1ADJ C2  C3 C 0 1 N N N N N N 5.409 3.876 -13.307 0.633  -1.244 0.080  C2  A1ADJ 3  
A1ADJ C1  C4 C 0 1 N N N N N N 6.255 2.795 -13.809 1.462  -0.017 -0.153 C1  A1ADJ 4  
A1ADJ C3  C5 C 0 1 N N N N N N 4.442 3.734 -12.422 -0.663 -1.229 0.085  C3  A1ADJ 5  
A1ADJ C5  C6 C 0 1 N N N N N N 4.899 1.374 -12.356 -0.634 1.245  0.082  C5  A1ADJ 6  
A1ADJ H6  H1 H 0 1 N N N N N N 6.417 0.640 -13.528 1.191  2.154  0.266  H6  A1ADJ 7  
A1ADJ H4B H2 H 0 1 N N N N N N 4.204 2.517 -10.769 -1.818 0.020  -1.185 H4B A1ADJ 8  
A1ADJ H4A H3 H 0 1 N N N N N N 3.035 2.253 -12.107 -2.318 0.027  0.520  H4A A1ADJ 9  
A1ADJ H2  H4 H 0 1 N N N N N N 5.590 4.869 -13.691 1.140  -2.181 0.260  H2  A1ADJ 10 
A1ADJ H1A H5 H 0 1 N N N N N N 6.153 2.736 -14.903 1.824  -0.020 -1.181 H1A A1ADJ 11 
A1ADJ H1B H6 H 0 1 N N N N N N 7.303 3.008 -13.550 2.316  -0.029 0.525  H1B A1ADJ 12 
A1ADJ H3  H7 H 0 1 N N N N N N 3.895 4.610 -12.107 -1.190 -2.154 0.271  H3  A1ADJ 13 
A1ADJ H5  H8 H 0 1 N N N N N N 4.694 0.380 -11.988 -1.140 2.182  0.261  H5  A1ADJ 14 
# 
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 
A1ADJ C1 C2  SING N N 1  
A1ADJ C2 C3  DOUB N N 2  
A1ADJ C3 C4  SING N N 3  
A1ADJ C4 C5  SING N N 4  
A1ADJ C5 C6  DOUB N N 5  
A1ADJ C6 C1  SING N N 6  
A1ADJ C6 H6  SING N N 7  
A1ADJ C4 H4B SING N N 8  
A1ADJ C4 H4A SING N N 9  
A1ADJ C2 H2  SING N N 10 
A1ADJ C1 H1A SING N N 11 
A1ADJ C1 H1B SING N N 12 
A1ADJ C3 H3  SING N N 13 
A1ADJ C5 H5  SING N N 14 
# 
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 
A1ADJ SMILES           ACDLabs              12.01 C1=CCC=CC1                                   
A1ADJ InChI            InChI                1.06  InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 
A1ADJ InChIKey         InChI                1.06  UVJHQYIOXKWHFD-UHFFFAOYSA-N                  
A1ADJ SMILES_CANONICAL CACTVS               3.385 C1C=CCC=C1                                   
A1ADJ SMILES           CACTVS               3.385 C1C=CCC=C1                                   
A1ADJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1C=CCC=C1                                   
A1ADJ SMILES           "OpenEye OEToolkits" 2.0.7 C1C=CCC=C1                                   
# 
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 
A1ADJ "SYSTEMATIC NAME" ACDLabs              12.01 cyclohexa-1,4-diene 
A1ADJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 cyclohexa-1,4-diene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADJ "Create component" 2024-01-22 RCSB 
A1ADJ "Initial release"  2025-08-13 RCSB 
# 
