data_A1L1M
# 
_chem_comp.id                                    A1L1M 
_chem_comp.name                                  "(7E)-6-methyl-8-[(4S)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octa-3,5,7-trien-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-05 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        274.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1M 
_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        8Z53 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1M C10 C1  C 0 1 N N N N N N 4.941 8.574  28.901 -0.751 -1.432 0.407  C10 A1L1M 1  
A1L1M C13 C2  C 0 1 N N N N N N 3.210 9.658  26.139 2.868  -1.682 0.149  C13 A1L1M 2  
A1L1M C15 C3  C 0 1 N N N N N N 4.960 11.454 25.872 4.522  0.034  -0.184 C15 A1L1M 3  
A1L1M C17 C4  C 0 1 N N N N N N 1.466 8.657  27.652 1.201  -3.496 0.495  C17 A1L1M 4  
A1L1M C01 C5  C 0 1 N N N N N N 6.325 7.022  32.075 -4.059 0.204  -0.431 C01 A1L1M 5  
A1L1M C02 C6  C 0 1 N N S N N N 7.777 7.387  31.653 -3.564 1.641  -0.228 C02 A1L1M 6  
A1L1M C03 C7  C 0 1 N N N N N N 8.022 6.864  30.237 -2.750 1.696  1.066  C03 A1L1M 7  
A1L1M C04 C8  C 0 1 N N N N N N 6.966 7.311  29.294 -1.727 0.598  1.081  C04 A1L1M 8  
A1L1M C05 C9  C 0 1 N N N N N N 5.587 7.476  29.732 -1.775 -0.460 0.288  C05 A1L1M 9  
A1L1M C06 C10 C 0 1 N N N N N N 5.261 7.695  31.166 -2.856 -0.692 -0.734 C06 A1L1M 10 
A1L1M O01 O1  O 0 1 N N N N N N 8.659 6.799  32.515 -4.682 2.525  -0.130 O01 A1L1M 11 
A1L1M C07 C11 C 0 1 N N N N N N 3.893 7.101  31.475 -3.290 -2.158 -0.690 C07 A1L1M 12 
A1L1M C08 C12 C 0 1 N N N N N N 5.271 9.188  31.467 -2.315 -0.363 -2.127 C08 A1L1M 13 
A1L1M C09 C13 C 0 1 N N N N N N 7.050 6.487  28.016 -0.581 0.706  2.053  C09 A1L1M 14 
A1L1M C11 C14 C 0 1 N N N N N N 3.872 8.037  27.964 0.551  -1.069 0.261  C11 A1L1M 15 
A1L1M C12 C15 C 0 1 N N N N N N 2.906 9.120  27.528 1.561  -2.046 0.296  C12 A1L1M 16 
A1L1M C14 C16 C 0 1 N N N N N N 3.495 11.151 26.149 3.203  -0.333 -0.036 C14 A1L1M 17 
A1L1M C16 C17 C 0 1 N N N N N N 5.118 12.520 24.797 4.857  1.381  -0.369 C16 A1L1M 18 
A1L1M O02 O2  O 0 1 N N N N N N 6.128 13.123 24.701 3.983  2.226  -0.398 O02 A1L1M 19 
A1L1M C18 C18 C 0 1 N N N N N N 3.966 12.811 23.844 6.300  1.784  -0.531 C18 A1L1M 20 
A1L1M H1  H1  H 0 1 N N N N N N 5.211 9.617  28.969 -1.004 -2.461 0.619  H1  A1L1M 21 
A1L1M H3  H3  H 0 1 N N N N N N 3.222 9.049  25.247 3.645  -2.432 0.176  H3  A1L1M 22 
A1L1M H5  H5  H 0 1 N N N N N N 5.785 10.973 26.376 5.298  -0.716 -0.157 H5  A1L1M 23 
A1L1M H7  H7  H 0 1 N N N N N N 1.289 8.277  28.669 1.195  -3.726 1.560  H7  A1L1M 24 
A1L1M H8  H8  H 0 1 N N N N N N 0.791 9.503  27.454 0.212  -3.685 0.076  H8  A1L1M 25 
A1L1M H9  H9  H 0 1 N N N N N N 1.274 7.856  26.922 1.935  -4.125 -0.009 H9  A1L1M 26 
A1L1M H10 H10 H 0 1 N N N N N N 6.164 7.352  33.112 -4.556 -0.144 0.475  H10 A1L1M 27 
A1L1M H11 H11 H 0 1 N N N N N N 6.203 5.930  32.015 -4.758 0.172  -1.267 H11 A1L1M 28 
A1L1M H12 H12 H 0 1 N N N N N N 7.881 8.482  31.655 -2.937 1.935  -1.071 H12 A1L1M 29 
A1L1M H13 H13 H 0 1 N N N N N N 8.036 5.764  30.261 -2.245 2.660  1.135  H13 A1L1M 30 
A1L1M H14 H14 H 0 1 N N N N N N 8.995 7.235  29.884 -3.418 1.577  1.919  H14 A1L1M 31 
A1L1M H17 H17 H 0 1 N N N N N N 8.507 7.124  33.395 -4.440 3.452  -0.001 H17 A1L1M 32 
A1L1M H18 H18 H 0 1 N N N N N N 3.653 7.264  32.536 -3.580 -2.421 0.327  H18 A1L1M 33 
A1L1M H19 H19 H 0 1 N N N N N N 3.132 7.588  30.848 -4.137 -2.306 -1.360 H19 A1L1M 34 
A1L1M H20 H20 H 0 1 N N N N N N 3.906 6.022  31.264 -2.461 -2.792 -1.007 H20 A1L1M 35 
A1L1M H21 H21 H 0 1 N N N N N N 5.030 9.350  32.528 -1.463 -1.006 -2.346 H21 A1L1M 36 
A1L1M H22 H22 H 0 1 N N N N N N 6.268 9.599  31.251 -3.096 -0.530 -2.868 H22 A1L1M 37 
A1L1M H23 H23 H 0 1 N N N N N N 4.522 9.693  30.839 -2.001 0.680  -2.159 H23 A1L1M 38 
A1L1M H24 H24 H 0 1 N N N N N N 8.103 6.383  27.715 0.279  1.151  1.552  H24 A1L1M 39 
A1L1M H25 H25 H 0 1 N N N N N N 6.619 5.491  28.193 -0.876 1.333  2.894  H25 A1L1M 40 
A1L1M H26 H26 H 0 1 N N N N N N 6.488 6.992  27.216 -0.316 -0.287 2.415  H26 A1L1M 41 
A1L1M H27 H27 H 0 1 N N N N N N 3.808 7.007  27.647 0.809  -0.030 0.119  H27 A1L1M 42 
A1L1M H30 H30 H 0 1 N N N N N N 2.746 11.907 26.331 2.427  0.417  -0.062 H30 A1L1M 43 
A1L1M H32 H32 H 0 1 N N N N N N 4.261 13.606 23.144 6.932  0.898  -0.477 H32 A1L1M 44 
A1L1M H33 H33 H 0 1 N N N N N N 3.718 11.900 23.280 6.436  2.269  -1.497 H33 A1L1M 45 
A1L1M H34 H34 H 0 1 N N N N N N 3.087 13.137 24.420 6.576  2.476  0.265  H34 A1L1M 46 
# 
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 
A1L1M C18 C16 SING N N 1  
A1L1M O02 C16 DOUB N N 2  
A1L1M C16 C15 SING N N 3  
A1L1M C15 C14 DOUB N E 4  
A1L1M C13 C14 SING N N 5  
A1L1M C13 C12 DOUB N E 6  
A1L1M C12 C17 SING N N 7  
A1L1M C12 C11 SING N N 8  
A1L1M C11 C10 DOUB N E 9  
A1L1M C09 C04 SING N N 10 
A1L1M C10 C05 SING N N 11 
A1L1M C04 C05 DOUB N N 12 
A1L1M C04 C03 SING N N 13 
A1L1M C05 C06 SING N N 14 
A1L1M C03 C02 SING N N 15 
A1L1M C06 C08 SING N N 16 
A1L1M C06 C07 SING N N 17 
A1L1M C06 C01 SING N N 18 
A1L1M C02 C01 SING N N 19 
A1L1M C02 O01 SING N N 20 
A1L1M C10 H1  SING N N 21 
A1L1M C13 H3  SING N N 22 
A1L1M C15 H5  SING N N 23 
A1L1M C17 H7  SING N N 24 
A1L1M C17 H8  SING N N 25 
A1L1M C17 H9  SING N N 26 
A1L1M C01 H10 SING N N 27 
A1L1M C01 H11 SING N N 28 
A1L1M C02 H12 SING N N 29 
A1L1M C03 H13 SING N N 30 
A1L1M C03 H14 SING N N 31 
A1L1M O01 H17 SING N N 32 
A1L1M C07 H18 SING N N 33 
A1L1M C07 H19 SING N N 34 
A1L1M C07 H20 SING N N 35 
A1L1M C08 H21 SING N N 36 
A1L1M C08 H22 SING N N 37 
A1L1M C08 H23 SING N N 38 
A1L1M C09 H24 SING N N 39 
A1L1M C09 H25 SING N N 40 
A1L1M C09 H26 SING N N 41 
A1L1M C11 H27 SING N N 42 
A1L1M C14 H30 SING N N 43 
A1L1M C18 H32 SING N N 44 
A1L1M C18 H33 SING N N 45 
A1L1M C18 H34 SING N N 46 
# 
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 
A1L1M InChI            InChI                1.06  "InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m0/s1" 
A1L1M InChIKey         InChI                1.06  JLNMEHQAHDSEEE-FRIDJMAZSA-N                                                                                                        
A1L1M SMILES_CANONICAL CACTVS               3.385 "CC(=O)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C"                                                                                    
A1L1M SMILES           CACTVS               3.385 "CC(=O)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C"                                                                                         
A1L1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=CC=CC(=O)C)C"                                                                                    
A1L1M SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=O)C)C"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L1M 
_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        "(7~{E})-6-methyl-8-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octa-3,5,7-trien-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1M "Create component" 2024-05-05 PDBJ 
A1L1M "Initial release"  2025-04-23 RCSB 
# 
