data_813
# 
_chem_comp.id                                    813 
_chem_comp.name                                  "(1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-02 
_chem_comp.pdbx_modified_date                    2023-03-31 
_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                        384.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     813 
_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        7X2S 
_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.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 
813 C10 C1  C 0 1 N N N 30.442 76.804 86.262 -3.175 2.533  -1.708 C10 813 1  
813 C11 C2  C 0 1 N N S 28.072 80.545 87.088 0.301  0.527  -0.470 C11 813 2  
813 C12 C3  C 0 1 N N N 26.850 80.189 87.978 0.530  1.360  0.779  C12 813 3  
813 C13 C4  C 0 1 N N N 27.050 83.361 88.241 2.437  -1.780 -1.001 C13 813 4  
813 C14 C5  C 0 1 N N N 28.379 83.119 87.565 0.981  -1.666 -1.431 C14 813 5  
813 C15 C6  C 0 1 N N N 23.887 82.770 87.983 4.744  0.681  0.171  C15 813 6  
813 C16 C7  C 0 1 N N N 24.328 82.184 86.654 3.986  0.638  1.454  C16 813 7  
813 C17 C8  C 0 1 N N N 25.974 83.936 87.690 3.194  -0.728 -1.128 C17 813 8  
813 C18 C9  C 0 1 N N N 24.611 84.126 88.328 4.601  -0.630 -0.614 C18 813 9  
813 C01 C10 C 0 1 N N N 30.394 79.341 86.629 -2.236 0.505  -0.757 C01 813 10 
813 C02 C11 C 0 1 N N N 30.979 80.599 86.726 -2.230 -0.757 -0.178 C02 813 11 
813 C03 C12 C 0 1 N N N 32.357 78.028 85.635 -4.631 1.122  -0.519 C03 813 12 
813 C04 C13 C 0 1 N N N 32.194 81.064 86.125 -3.291 -1.406 0.407  C04 813 13 
813 C05 C14 C 0 1 N N N 33.332 78.958 85.199 -5.247 0.101  0.165  C05 813 14 
813 C07 C15 C 0 1 N N N 33.182 80.421 85.425 -4.577 -1.103 0.593  C07 813 15 
813 C09 C16 C 0 1 N N N 31.127 78.157 86.232 -3.357 1.266  -0.912 C09 813 16 
813 C19 C17 C 0 1 N N N 23.783 85.259 87.706 5.573  -0.605 -1.801 C19 813 17 
813 C20 C18 C 0 1 N N N 24.676 84.316 89.867 4.951  -1.808 0.293  C20 813 18 
813 C21 C19 C 0 1 N N S 25.429 79.927 87.335 1.939  1.952  0.841  C21 813 19 
813 C23 C20 C 0 1 N N N 28.868 79.270 86.716 -0.896 0.987  -1.259 C23 813 20 
813 C24 C21 C 0 1 N N S 28.936 81.656 87.738 0.242  -0.974 -0.264 C24 813 21 
813 C25 C22 C 0 1 N N N 29.226 81.367 89.228 0.981  -1.390 1.025  C25 813 22 
813 C27 C23 C 0 1 N N N 24.963 81.028 86.370 2.840  1.174  1.750  C27 813 23 
813 C28 C24 C 0 1 N N N 25.300 80.686 84.939 2.405  1.019  3.206  C28 813 24 
813 O06 O1  O 0 1 N N N 34.377 78.552 84.629 -6.437 0.218  0.429  O06 813 25 
813 O08 O2  O 0 1 N N N 34.365 81.058 85.298 -5.330 -2.016 1.249  O08 813 26 
813 O22 O3  O 0 1 N N N 30.222 81.707 87.037 -1.058 -1.419 -0.183 O22 813 27 
813 O26 O4  O 0 1 N N N 25.442 78.621 86.752 2.486  2.134  -0.454 O26 813 28 
813 H1  H1  H 0 1 N N N 29.456 76.902 86.740 -4.130 3.053  -1.786 H1  813 29 
813 H2  H2  H 0 1 N N N 30.316 76.434 85.234 -2.451 3.176  -1.208 H2  813 30 
813 H3  H3  H 0 1 N N N 31.057 76.094 86.834 -2.813 2.286  -2.706 H3  813 31 
813 H4  H4  H 0 1 N N N 27.673 80.958 86.150 1.175  0.704  -1.148 H4  813 32 
813 H5  H5  H 0 1 N N N 27.118 79.275 88.529 -0.172 2.226  0.722  H5  813 33 
813 H6  H6  H 0 1 N N N 26.725 81.021 88.687 0.257  0.851  1.691  H6  813 34 
813 H7  H7  H 0 1 N N N 26.959 83.039 89.268 2.770  -2.713 -0.586 H7  813 35 
813 H8  H8  H 0 1 N N N 29.114 83.820 87.988 0.904  -1.061 -2.331 H8  813 36 
813 H9  H9  H 0 1 N N N 28.260 83.318 86.490 0.564  -2.657 -1.597 H9  813 37 
813 H10 H10 H 0 1 N N N 22.803 82.952 87.944 4.462  1.522  -0.450 H10 813 38 
813 H11 H11 H 0 1 N N N 24.108 82.042 88.778 5.817  0.804  0.409  H11 813 39 
813 H12 H12 H 0 1 N N N 24.095 82.793 85.793 4.460  0.085  2.289  H12 813 40 
813 H13 H13 H 0 1 N N N 26.089 84.305 86.681 2.789  0.130  -1.664 H13 813 41 
813 H15 H15 H 0 1 N N N 32.641 77.000 85.461 -5.283 1.935  -0.811 H15 813 42 
813 H16 H16 H 0 1 N N N 32.364 82.124 86.247 -3.028 -2.380 0.796  H16 813 43 
813 H17 H17 H 0 1 N N N 22.814 85.331 88.222 6.594  -0.506 -1.433 H17 813 44 
813 H18 H18 H 0 1 N N N 24.326 86.210 87.811 5.479  -1.532 -2.367 H18 813 45 
813 H19 H19 H 0 1 N N N 23.616 85.048 86.639 5.336  0.240  -2.447 H19 813 46 
813 H20 H20 H 0 1 N N N 23.659 84.448 90.264 4.275  -1.821 1.148  H20 813 47 
813 H21 H21 H 0 1 N N N 25.137 83.429 90.327 4.849  -2.739 -0.265 H21 813 48 
813 H22 H22 H 0 1 N N N 25.279 85.206 90.101 5.978  -1.705 0.643  H22 813 49 
813 H23 H23 H 0 1 N N N 24.713 79.917 88.170 1.837  2.968  1.286  H23 813 50 
813 H24 H24 H 0 1 N N N 28.505 78.941 85.731 -0.843 2.072  -1.244 H24 813 51 
813 H25 H25 H 0 1 N N N 28.278 81.322 89.785 0.518  -0.903 1.883  H25 813 52 
813 H26 H26 H 0 1 N N N 29.751 80.404 89.319 0.921  -2.472 1.145  H26 813 53 
813 H27 H27 H 0 1 N N N 29.856 82.169 89.641 2.027  -1.089 0.957  H27 813 54 
813 H28 H28 H 0 1 N N N 25.812 79.713 84.905 3.165  0.464  3.755  H28 813 55 
813 H29 H29 H 0 1 N N N 24.374 80.634 84.347 2.279  2.004  3.655  H29 813 56 
813 H30 H30 H 0 1 N N N 25.959 81.462 84.522 1.460  0.477  3.247  H30 813 57 
813 H31 H31 H 0 1 N N N 35.019 80.451 84.973 -6.254 -1.756 1.362  H31 813 58 
813 H32 H32 H 0 1 N N N 25.738 77.989 87.397 2.022  2.793  -0.988 H32 813 59 
813 H14 H14 H 0 1 N N N 28.624 78.508 87.471 -0.762 0.643  -2.284 H14 813 60 
# 
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 
813 O06 C05 DOUB N N 1  
813 C28 C27 SING N N 2  
813 C05 C07 SING N N 3  
813 C05 C03 SING N N 4  
813 O08 C07 SING N N 5  
813 C07 C04 DOUB N N 6  
813 C03 C09 DOUB N N 7  
813 C04 C02 SING N N 8  
813 C09 C10 SING N N 9  
813 C09 C01 SING N N 10 
813 C27 C16 DOUB N Z 11 
813 C27 C21 SING N N 12 
813 C01 C23 SING N N 13 
813 C01 C02 DOUB N N 14 
813 C16 C15 SING N N 15 
813 C23 C11 SING N N 16 
813 C02 O22 SING N N 17 
813 O26 C21 SING N N 18 
813 O22 C24 SING N N 19 
813 C11 C24 SING N N 20 
813 C11 C12 SING N N 21 
813 C21 C12 SING N N 22 
813 C14 C24 SING N N 23 
813 C14 C13 SING N N 24 
813 C17 C13 DOUB N E 25 
813 C17 C18 SING N N 26 
813 C19 C18 SING N N 27 
813 C24 C25 SING N N 28 
813 C15 C18 SING N N 29 
813 C18 C20 SING N N 30 
813 C10 H1  SING N N 31 
813 C10 H2  SING N N 32 
813 C10 H3  SING N N 33 
813 C11 H4  SING N N 34 
813 C12 H5  SING N N 35 
813 C12 H6  SING N N 36 
813 C13 H7  SING N N 37 
813 C14 H8  SING N N 38 
813 C14 H9  SING N N 39 
813 C15 H10 SING N N 40 
813 C15 H11 SING N N 41 
813 C16 H12 SING N N 42 
813 C17 H13 SING N N 43 
813 C03 H15 SING N N 44 
813 C04 H16 SING N N 45 
813 C19 H17 SING N N 46 
813 C19 H18 SING N N 47 
813 C19 H19 SING N N 48 
813 C20 H20 SING N N 49 
813 C20 H21 SING N N 50 
813 C20 H22 SING N N 51 
813 C21 H23 SING N N 52 
813 C23 H24 SING N N 53 
813 C25 H25 SING N N 54 
813 C25 H26 SING N N 55 
813 C25 H27 SING N N 56 
813 C28 H28 SING N N 57 
813 C28 H29 SING N N 58 
813 C28 H30 SING N N 59 
813 O08 H31 SING N N 60 
813 O26 H32 SING N N 61 
813 C23 H14 SING N N 62 
# 
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 
813 InChI            InChI                1.03  "InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7-/t17-,19-,24-/m0/s1" 
813 InChIKey         InChI                1.03  REJAHZFROGUZPE-OVLCLZAISA-N                                                                                                                                                               
813 SMILES_CANONICAL CACTVS               3.385 "CC/1=C/CC(C)(C)\C=C\C[C@]2(C)OC3=C(C[C@H]2C[C@@H]/1O)C(=CC(=O)C(=C3)O)C"                                                                                                                 
813 SMILES           CACTVS               3.385 "CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[CH]1O)C(=CC(=O)C(=C3)O)C"                                                                                                                          
813 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C/1=C/CC(/C=C/C[C@]2([C@H](C[C@@H]1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C"                                                                                                                 
813 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CCC(C=CCC2(C(CC1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           813 
_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~{S},11~{S},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-3(9),4,7,14,18-pentaen-6-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 
813 "Create component" 2022-03-02 PDBJ 
813 "Initial release"  2023-04-05 RCSB 
# 
