data_A1ADK
# 
_chem_comp.id                                    A1ADK 
_chem_comp.name                                  cyclohexene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10" 
_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                        82.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADK 
_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        8VQS 
_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 
A1ADK C1  C1  C 0 1 N N N N N N 19.121 4.321 -16.795 -0.648 1.258  0.056  C1  A1ADK 1  
A1ADK C2  C2  C 0 1 N N N N N N 19.493 2.999 -17.351 -1.482 0.013  0.132  C2  A1ADK 2  
A1ADK C6  C3  C 0 1 N N N N N N 19.008 5.387 -17.544 0.642  1.262  -0.055 C6  A1ADK 3  
A1ADK C5  C4  C 0 1 N N N N N N 19.094 5.333 -19.025 1.482  0.021  -0.132 C5  A1ADK 4  
A1ADK C4  C5  C 0 1 N N N N N N 20.075 4.260 -19.496 0.682  -1.189 0.356  C4  A1ADK 5  
A1ADK C3  C6  C 0 1 N N N N N N 20.461 3.151 -18.521 -0.676 -1.192 -0.356 C3  A1ADK 6  
A1ADK H1  H1  H 0 1 N N N N N N 18.937 4.407 -15.734 -1.156 2.211  0.090  H1  A1ADK 7  
A1ADK H2A H2  H 0 1 N N N N N N 19.972 2.399 -16.563 -1.790 -0.153 1.165  H2A A1ADK 8  
A1ADK H2B H3  H 0 1 N N N N N N 18.584 2.487 -17.700 -2.368 0.132  -0.492 H2B A1ADK 9  
A1ADK H6  H4  H 0 1 N N N N N N 18.846 6.342 -17.067 1.144  2.217  -0.094 H6  A1ADK 10 
A1ADK H5A H5  H 0 1 N N N N N N 19.430 6.312 -19.398 1.790  -0.143 -1.165 H5A A1ADK 11 
A1ADK H5B H6  H 0 1 N N N N N N 18.097 5.108 -19.432 2.366  0.143  0.493  H5B A1ADK 12 
A1ADK H4A H7  H 0 1 N N N N N N 21.003 4.773 -19.788 1.222  -2.105 0.119  H4A A1ADK 13 
A1ADK H4B H8  H 0 1 N N N N N N 19.630 3.777 -20.378 0.534  -1.119 1.434  H4B A1ADK 14 
A1ADK H3A H9  H 0 1 N N N N N N 21.460 3.375 -18.119 -1.212 -2.112 -0.120 H3A A1ADK 15 
A1ADK H3B H10 H 0 1 N N N N N N 20.492 2.199 -19.072 -0.525 -1.120 -1.433 H3B A1ADK 16 
# 
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 
A1ADK C1 C2  SING N N 1  
A1ADK C2 C3  SING N N 2  
A1ADK C3 C4  SING N N 3  
A1ADK C4 C5  SING N N 4  
A1ADK C5 C6  SING N N 5  
A1ADK C1 C6  DOUB N N 6  
A1ADK C1 H1  SING N N 7  
A1ADK C2 H2A SING N N 8  
A1ADK C2 H2B SING N N 9  
A1ADK C6 H6  SING N N 10 
A1ADK C5 H5A SING N N 11 
A1ADK C5 H5B SING N N 12 
A1ADK C4 H4A SING N N 13 
A1ADK C4 H4B SING N N 14 
A1ADK C3 H3A SING N N 15 
A1ADK C3 H3B SING N N 16 
# 
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 
A1ADK SMILES           ACDLabs              12.01 C1C=CCCC1                                 
A1ADK InChI            InChI                1.06  InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 
A1ADK InChIKey         InChI                1.06  HGCIXCUEYOPUTN-UHFFFAOYSA-N               
A1ADK SMILES_CANONICAL CACTVS               3.385 C1CCC=CC1                                 
A1ADK SMILES           CACTVS               3.385 C1CCC=CC1                                 
A1ADK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1CCC=CC1                                 
A1ADK SMILES           "OpenEye OEToolkits" 2.0.7 C1CCC=CC1                                 
# 
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 
A1ADK "SYSTEMATIC NAME" ACDLabs              12.01 cyclohexene 
A1ADK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 cyclohexene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADK "Create component" 2024-01-22 RCSB 
A1ADK "Initial release"  2025-08-13 RCSB 
# 
