data_A1ADL
# 
_chem_comp.id                                    A1ADL 
_chem_comp.name                                  1-methylcyclohex-1-ene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12" 
_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                        96.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADL 
_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        8VQT 
_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 
A1ADL C4  C1  C 0 1 N N N N N N 17.575 6.758 -18.740 -1.136 1.304  0.126  C4  A1ADL 1  
A1ADL C2  C2  C 0 1 N N N N N N 18.933 5.073 -17.481 0.974  0.026  -0.018 C2  A1ADL 2  
A1ADL C5  C3  C 0 1 N N N N N N 18.315 6.307 -19.988 -1.805 0.023  -0.378 C5  A1ADL 3  
A1ADL C6  C4  C 0 1 N N N N N N 18.648 4.837 -19.884 -1.173 -1.171 0.347  C6  A1ADL 4  
A1ADL C1  C5  C 0 1 N N N N N N 19.246 4.306 -16.231 2.480  0.040  -0.041 C1  A1ADL 5  
A1ADL C3  C6  C 0 1 N N N N N N 18.101 6.104 -17.498 0.357  1.160  0.080  C3  A1ADL 6  
A1ADL C7  C7  C 0 1 N N N N N N 19.573 4.585 -18.726 0.281  -1.302 -0.111 C7  A1ADL 7  
A1ADL H4B H1  H 0 1 N N N N N N 16.510 6.504 -18.849 -1.437 2.141  -0.504 H4B A1ADL 8  
A1ADL H4A H2  H 0 1 N N N N N N 17.684 7.848 -18.639 -1.447 1.495  1.153  H4A A1ADL 9  
A1ADL H5B H3  H 0 1 N N N N N N 17.680 6.476 -20.870 -2.873 0.059  -0.164 H5B A1ADL 10 
A1ADL H5A H4  H 0 1 N N N N N N 19.245 6.886 -20.090 -1.646 -0.075 -1.452 H5A A1ADL 11 
A1ADL H6B H5  H 0 1 N N N N N N 17.720 4.266 -19.736 -1.205 -1.005 1.424  H6B A1ADL 12 
A1ADL H6A H6  H 0 1 N N N N N N 19.136 4.510 -20.814 -1.719 -2.082 0.098  H6A A1ADL 13 
A1ADL H1A H7  H 0 1 N N N N N N 19.957 3.500 -16.463 2.835  1.068  0.033  H1A A1ADL 14 
A1ADL H1C H8  H 0 1 N N N N N N 19.690 4.983 -15.487 2.862  -0.537 0.801  H1C A1ADL 15 
A1ADL H1B H9  H 0 1 N N N N N N 18.320 3.872 -15.826 2.834  -0.400 -0.973 H1B A1ADL 16 
A1ADL H3  H10 H 0 1 N N N N N N 17.778 6.502 -16.547 0.955  2.058  0.133  H3  A1ADL 17 
A1ADL H7B H11 H 0 1 N N N N N N 19.771 3.506 -18.640 0.305  -1.651 -1.143 H7B A1ADL 18 
A1ADL H7A H12 H 0 1 N N N N N N 20.520 5.120 -18.888 0.796  -2.023 0.524  H7A A1ADL 19 
# 
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 
A1ADL C1 C2  SING N N 1  
A1ADL C2 C3  DOUB N N 2  
A1ADL C3 C4  SING N N 3  
A1ADL C4 C5  SING N N 4  
A1ADL C5 C6  SING N N 5  
A1ADL C6 C7  SING N N 6  
A1ADL C7 C2  SING N N 7  
A1ADL C4 H4B SING N N 8  
A1ADL C4 H4A SING N N 9  
A1ADL C5 H5B SING N N 10 
A1ADL C5 H5A SING N N 11 
A1ADL C6 H6B SING N N 12 
A1ADL C6 H6A SING N N 13 
A1ADL C1 H1A SING N N 14 
A1ADL C1 H1C SING N N 15 
A1ADL C1 H1B SING N N 16 
A1ADL C3 H3  SING N N 17 
A1ADL C7 H7B SING N N 18 
A1ADL C7 H7A SING N N 19 
# 
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 
A1ADL SMILES           ACDLabs              12.01 CC=1CCCCC=1                                     
A1ADL InChI            InChI                1.06  InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 
A1ADL InChIKey         InChI                1.06  CTMHWPIWNRWQEG-UHFFFAOYSA-N                     
A1ADL SMILES_CANONICAL CACTVS               3.385 CC1=CCCCC1                                      
A1ADL SMILES           CACTVS               3.385 CC1=CCCCC1                                      
A1ADL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1=CCCCC1                                      
A1ADL SMILES           "OpenEye OEToolkits" 2.0.7 CC1=CCCCC1                                      
# 
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 
A1ADL "SYSTEMATIC NAME" ACDLabs              12.01 1-methylcyclohex-1-ene 
A1ADL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1-methylcyclohexene    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADL "Create component" 2024-01-22 RCSB 
A1ADL "Initial release"  2025-08-13 RCSB 
# 
