data_A1L3H
# 
_chem_comp.id                                    A1L3H 
_chem_comp.name                                  "(1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-05 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        272.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3H 
_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        8X3E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L3H CA  C1  C 0 1 N N N N N N 72.684 65.576 35.241 2.227  0.074  0.675  CA  A1L3H 1  
A1L3H CB  C2  C 0 1 N N R N N N 73.463 66.840 34.885 1.436  -1.202 0.945  CB  A1L3H 2  
A1L3H C1  C3  C 0 1 N N N N N N 74.567 62.740 33.923 0.872  0.774  -2.852 C1  A1L3H 3  
A1L3H C2  C4  C 0 1 N N N N N N 74.358 64.186 34.244 1.408  0.137  -1.586 C2  A1L3H 4  
A1L3H C5  C5  C 0 1 N N N N N N 75.697 64.261 36.884 -0.246 2.005  0.845  C5  A1L3H 5  
A1L3H C6  C6  C 0 1 N N R N N N 76.028 65.713 37.271 -1.364 1.041  0.481  C6  A1L3H 6  
A1L3H C4  C7  C 0 1 N N N N N N 74.208 63.978 36.671 0.858  2.098  -0.204 C4  A1L3H 7  
A1L3H C7  C8  C 0 1 N N N N N N 77.502 65.729 37.661 -2.068 1.429  -0.816 C7  A1L3H 8  
A1L3H C8  C9  C 0 1 N N N N N N 78.383 65.982 36.465 -3.322 0.574  -0.997 C8  A1L3H 9  
A1L3H C9  C10 C 0 1 N N N N N N 78.130 67.394 36.054 -3.137 -0.826 -0.504 C9  A1L3H 10 
A1L3H C10 C11 C 0 1 N N N N N N 76.852 67.760 35.995 -2.069 -1.283 0.088  C10 A1L3H 11 
A1L3H C15 C12 C 0 1 N N N N N N 71.848 65.747 36.509 2.367  0.922  1.937  C15 A1L3H 12 
A1L3H C16 C13 C 0 1 N N N N N N 71.740 65.198 34.102 3.662  -0.273 0.240  C16 A1L3H 13 
A1L3H C18 C14 C 0 1 N N N N N N 74.752 65.254 33.249 1.771  -1.335 -1.596 C18 A1L3H 14 
A1L3H C19 C15 C 0 1 N N N N N N 76.559 69.073 35.328 -2.091 -2.726 0.514  C19 A1L3H 15 
A1L3H C20 C16 C 0 1 N N N N N N 75.264 66.141 38.521 -2.396 1.092  1.628  C20 A1L3H 16 
A1L3H C   C17 C 0 1 N N N N N N 73.735 64.523 35.345 1.497  0.786  -0.442 C   A1L3H 17 
A1L3H CG1 C18 C 0 1 N N N N N N 74.375 67.318 36.035 0.023  -0.860 1.477  CG1 A1L3H 18 
A1L3H CG2 C19 C 0 1 N N N N N N 74.252 66.684 33.566 1.351  -2.043 -0.318 CG2 A1L3H 19 
A1L3H CD1 C20 C 0 1 N N R N N N 75.789 66.674 36.064 -0.868 -0.423 0.328  CD1 A1L3H 20 
A1L3H H16 H1  H 0 1 N N N N N N 72.722 67.636 34.718 1.964  -1.782 1.714  H16 A1L3H 21 
A1L3H H3  H2  H 0 1 N N N N N N 74.220 62.123 34.765 1.692  1.233  -3.403 H3  A1L3H 22 
A1L3H H1  H3  H 0 1 N N N N N N 73.997 62.479 33.019 0.400  0.011  -3.471 H1  A1L3H 23 
A1L3H H2  H4  H 0 1 N N N N N N 75.637 62.554 33.749 0.138  1.536  -2.592 H2  A1L3H 24 
A1L3H H7  H6  H 0 1 N N N N N N 76.059 63.602 37.686 -0.708 3.019  0.927  H7  A1L3H 25 
A1L3H H6  H7  H 0 1 N N N N N N 76.227 64.026 35.949 0.118  1.797  1.846  H6  A1L3H 26 
A1L3H H4  H8  H 0 1 N N N N N N 73.633 64.452 37.480 0.448  2.518  -1.128 H4  A1L3H 27 
A1L3H H5  H9  H 0 1 N N N N N N 74.042 62.891 36.692 1.627  2.815  0.133  H5  A1L3H 28 
A1L3H H8  H10 H 0 1 N N N N N N 77.767 64.756 38.101 -2.350 2.485  -0.771 H8  A1L3H 29 
A1L3H H9  H11 H 0 1 N N N N N N 77.668 66.524 38.403 -1.401 1.280  -1.663 H9  A1L3H 30 
A1L3H H11 H12 H 0 1 N N N N N N 78.123 65.294 35.647 -4.160 1.037  -0.474 H11 A1L3H 31 
A1L3H H10 H13 H 0 1 N N N N N N 79.441 65.847 36.735 -3.572 0.540  -2.063 H10 A1L3H 32 
A1L3H H12 H14 H 0 1 N N N N N N 78.934 68.076 35.819 -3.952 -1.521 -0.649 H12 A1L3H 33 
A1L3H H18 H17 H 0 1 N N N N N N 72.505 66.020 37.348 1.389  1.048  2.400  H18 A1L3H 34 
A1L3H H17 H18 H 0 1 N N N N N N 71.103 66.541 36.353 3.038  0.424  2.637  H17 A1L3H 35 
A1L3H H19 H19 H 0 1 N N N N N N 71.334 64.802 36.739 2.775  1.898  1.676  H19 A1L3H 36 
A1L3H H22 H20 H 0 1 N N N N N N 71.186 64.287 34.371 4.147  0.618  -0.156 H22 A1L3H 37 
A1L3H H21 H21 H 0 1 N N N N N N 71.031 66.020 33.926 4.223  -0.641 1.099  H21 A1L3H 38 
A1L3H H20 H22 H 0 1 N N N N N N 72.324 65.015 33.188 3.631  -1.044 -0.530 H20 A1L3H 39 
A1L3H H26 H23 H 0 1 N N N N N N 74.350 64.965 32.267 1.223  -1.804 -2.438 H26 A1L3H 40 
A1L3H H25 H24 H 0 1 N N N N N N 75.851 65.283 33.202 2.825  -1.480 -1.810 H25 A1L3H 41 
A1L3H H27 H25 H 0 1 N N N N N N 75.475 69.259 35.344 -3.048 -3.171 0.241  H27 A1L3H 42 
A1L3H H29 H26 H 0 1 N N N N N N 77.078 69.881 35.865 -1.284 -3.264 0.016  H29 A1L3H 43 
A1L3H H28 H27 H 0 1 N N N N N N 76.910 69.041 34.286 -1.956 -2.787 1.594  H28 A1L3H 44 
A1L3H H32 H28 H 0 1 N N N N N N 75.468 65.432 39.337 -2.779 2.108  1.727  H32 A1L3H 45 
A1L3H H30 H29 H 0 1 N N N N N N 75.588 67.148 38.822 -3.219 0.413  1.408  H30 A1L3H 46 
A1L3H H31 H30 H 0 1 N N N N N N 74.185 66.152 38.306 -1.917 0.792  2.561  H31 A1L3H 47 
A1L3H H15 H32 H 0 1 N N N N N N 74.498 68.407 35.942 -0.380 -1.734 1.996  H15 A1L3H 48 
A1L3H H14 H33 H 0 1 N N N N N N 73.875 67.085 36.986 0.077  -0.069 2.231  H14 A1L3H 49 
A1L3H H24 H34 H 0 1 N N N N N N 75.129 67.345 33.617 1.999  -2.923 -0.183 H24 A1L3H 50 
A1L3H H23 H35 H 0 1 N N N N N N 73.598 67.004 32.741 0.335  -2.420 -0.437 H23 A1L3H 51 
A1L3H H13 H36 H 0 1 N N N N N N 75.883 66.067 35.151 -0.290 -0.476 -0.598 H13 A1L3H 52 
# 
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 
A1L3H C18 CG2 SING N N 1  
A1L3H C18 C2  SING N N 2  
A1L3H CG2 CB  SING N N 3  
A1L3H C1  C2  SING N N 4  
A1L3H C16 CA  SING N N 5  
A1L3H C2  C   DOUB N N 6  
A1L3H CB  CA  SING N N 7  
A1L3H CB  CG1 SING N N 8  
A1L3H CA  C   SING N N 9  
A1L3H CA  C15 SING N N 10 
A1L3H C19 C10 SING N N 11 
A1L3H C   C4  SING N N 12 
A1L3H C10 C9  DOUB N N 13 
A1L3H C10 CD1 SING N N 14 
A1L3H CG1 CD1 SING N N 15 
A1L3H C9  C8  SING N N 16 
A1L3H CD1 C6  SING N N 17 
A1L3H C8  C7  SING N N 18 
A1L3H C4  C5  SING N N 19 
A1L3H C5  C6  SING N N 20 
A1L3H C6  C7  SING N N 21 
A1L3H C6  C20 SING N N 22 
A1L3H CB  H16 SING N N 23 
A1L3H C1  H3  SING N N 24 
A1L3H C1  H1  SING N N 25 
A1L3H C1  H2  SING N N 26 
A1L3H C5  H7  SING N N 27 
A1L3H C5  H6  SING N N 28 
A1L3H C4  H4  SING N N 29 
A1L3H C4  H5  SING N N 30 
A1L3H C7  H8  SING N N 31 
A1L3H C7  H9  SING N N 32 
A1L3H C8  H11 SING N N 33 
A1L3H C8  H10 SING N N 34 
A1L3H C9  H12 SING N N 35 
A1L3H C15 H18 SING N N 36 
A1L3H C15 H17 SING N N 37 
A1L3H C15 H19 SING N N 38 
A1L3H C16 H22 SING N N 39 
A1L3H C16 H21 SING N N 40 
A1L3H C16 H20 SING N N 41 
A1L3H C18 H26 SING N N 42 
A1L3H C18 H25 SING N N 43 
A1L3H C19 H27 SING N N 44 
A1L3H C19 H29 SING N N 45 
A1L3H C19 H28 SING N N 46 
A1L3H C20 H32 SING N N 47 
A1L3H C20 H30 SING N N 48 
A1L3H C20 H31 SING N N 49 
A1L3H CG1 H15 SING N N 50 
A1L3H CG1 H14 SING N N 51 
A1L3H CG2 H24 SING N N 52 
A1L3H CG2 H23 SING N N 53 
A1L3H CD1 H13 SING N N 54 
# 
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 
A1L3H InChI            InChI                1.06  "InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m1/s1" 
A1L3H InChIKey         InChI                1.06  FRJSECSOXKQMOD-IMFGXOCKSA-N                                                                                                
A1L3H SMILES_CANONICAL CACTVS               3.385 "CC1=C2CC[C@@]3(C)CCC=C(C)[C@@H]3C[C@@H](CC1)C2(C)C"                                                                       
A1L3H SMILES           CACTVS               3.385 "CC1=C2CC[C]3(C)CCC=C(C)[CH]3C[CH](CC1)C2(C)C"                                                                             
A1L3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C2CC[C@]3(CCC=C([C@@H]3C[C@H](C2(C)C)CC1)C)C"                                                                         
A1L3H SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C2CCC3(CCC=C(C3CC(C2(C)C)CC1)C)C"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L3H 
_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        "(1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-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 
A1L3H "Create component" 2024-08-05 PDBJ 
A1L3H "Initial release"  2024-08-14 RCSB 
# 
