data_I61
# 
_chem_comp.id                                    I61 
_chem_comp.name                                  "Inulanolide A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H44 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-13 
_chem_comp.pdbx_modified_date                    2022-08-05 
_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                        596.708 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        7THL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
I61 C11 C1  C 0 1 N N N 7.614  14.294 39.597 -0.434 -0.435 -2.048 C11 I61 1  
I61 C12 C2  C 0 1 N N S 2.744  10.788 42.223 4.509  0.498  0.859  C12 I61 2  
I61 C13 C3  C 0 1 N N N 9.760  11.900 37.989 -0.373 3.107  -2.474 C13 I61 3  
I61 C14 C4  C 0 1 N N N 10.862 12.328 38.914 -1.721 3.175  -1.815 C14 I61 4  
I61 C15 C5  C 0 1 N N N 11.971 13.207 38.400 -2.792 4.031  -2.422 C15 I61 5  
I61 C16 C6  C 0 1 N N N 10.719 11.926 40.176 -1.964 2.508  -0.736 C16 I61 6  
I61 C21 C7  C 0 1 N N N 11.612 7.631  38.858 -5.913 -0.131 0.756  C21 I61 7  
I61 C23 C8  C 0 1 N N N 9.952  8.842  35.875 -9.363 -1.194 1.901  C23 I61 8  
I61 C25 C9  C 0 1 N N S 8.462  12.444 38.582 0.233  1.749  -2.233 C25 I61 9  
I61 C26 C10 C 0 1 N N S 6.664  13.391 41.806 0.195  -0.948 0.356  C26 I61 10 
I61 C27 C11 C 0 1 N N N 6.211  12.083 42.389 1.069  -0.364 1.477  C27 I61 11 
I61 C28 C12 C 0 1 N N N 6.870  11.218 43.423 0.578  0.256  2.760  C28 I61 12 
I61 C29 C13 C 0 1 N N N 5.045  11.762 41.877 2.331  -0.547 1.160  C29 I61 13 
I61 C31 C14 C 0 1 N N N 0.932  10.629 43.619 6.769  1.213  0.772  C31 I61 14 
I61 C33 C15 C 0 1 N N N 4.084  16.028 41.626 -0.258 -3.936 -0.962 C33 I61 15 
I61 C34 C16 C 0 1 N N N 3.822  15.914 43.102 -0.723 -4.726 -2.158 C34 I61 16 
I61 O6  O1  O 0 1 N N N 9.052  7.177  37.328 -7.348 -2.253 1.292  O6  I61 17 
I61 C22 C17 C 0 1 N N N 10.039 7.768  36.919 -7.928 -1.203 1.441  C22 I61 18 
I61 O5  O2  O 0 1 N N N 11.337 7.411  37.474 -7.294 -0.046 1.196  O5  I61 19 
I61 C20 C18 C 0 1 N N N 11.832 9.117  39.126 -5.362 1.278  0.529  C20 I61 20 
I61 C19 C19 C 0 1 N N N 11.290 9.496  40.499 -3.907 1.189  0.065  C19 I61 21 
I61 C17 C20 C 0 1 N N R 11.602 10.937 40.918 -3.356 2.598  -0.162 C17 I61 22 
I61 C18 C21 C 0 1 N N N 13.105 11.224 40.848 -3.310 3.348  1.171  C18 I61 23 
I61 C07 C22 C 0 1 N N R 9.512  12.450 40.894 -0.978 1.655  -0.008 C07 I61 24 
I61 O08 O3  O 0 1 N N N 9.496  11.767 42.149 -0.683 2.342  1.221  O08 I61 25 
I61 O05 O4  O 0 1 N N N 8.383  13.868 38.441 -0.463 0.650  -2.859 O05 I61 26 
I61 C02 C23 C 0 1 N N R 8.237  12.176 40.078 0.337  1.396  -0.732 C02 I61 27 
I61 C30 C24 C 0 1 N N R 7.073  13.121 40.361 0.502  -0.131 -0.910 C30 I61 28 
I61 O03 O5  O 0 1 N N N 7.475  15.473 39.880 -1.045 -1.459 -2.214 O03 I61 29 
I61 C03 C25 C 0 1 N N N 5.764  12.657 39.720 1.965  -0.466 -1.274 C03 I61 30 
I61 C32 C26 C 0 1 N N R 5.254  13.955 41.660 1.057  -2.248 0.079  C32 I61 31 
I61 O07 O6  O 0 1 N N N 5.130  15.218 41.012 0.657  -2.966 -1.113 O07 I61 32 
I61 O06 O7  O 0 1 N N N 3.449  16.789 40.915 -0.709 -4.176 0.133  O06 I61 33 
I61 C8  C27 C 0 1 N N R 4.719  12.790 40.834 2.359  -1.415 -0.127 C8  I61 34 
I61 C09 C28 C 0 1 N N R 3.270  12.806 40.320 3.589  -2.223 -0.292 C09 I61 35 
I61 C10 C29 C 0 1 N N N 2.214  13.138 41.376 4.827  -1.426 -0.683 C10 I61 36 
I61 C01 C30 C 0 1 N N N 3.122  13.710 39.097 3.849  -3.089 0.934  C01 I61 37 
I61 C08 C31 C 0 1 N N N 4.239  10.587 42.369 3.554  -0.073 1.891  C08 I61 38 
I61 C04 C32 C 0 1 N N R 2.257  12.194 42.573 5.457  -0.615 0.380  C04 I61 39 
I61 C05 C33 C 0 1 N N N 2.028  9.991  43.256 5.460  1.542  1.378  C05 I61 40 
I61 C06 C34 C 0 1 N N N 2.468  8.857  43.776 5.190  2.554  2.200  C06 I61 41 
I61 O01 O8  O 0 1 N N N 0.015  10.142 44.262 7.773  1.891  0.894  O01 I61 42 
I61 O04 O9  O 0 1 N N N 0.952  12.009 43.150 6.689  0.068  0.057  O04 I61 43 
I61 H1  H1  H 0 1 N N N 2.414  10.509 41.212 3.946  0.898  0.014  H1  I61 44 
I61 H2  H2  H 0 1 N N N 9.720  10.802 37.928 -0.490 3.258  -3.541 H2  I61 45 
I61 H3  H3  H 0 1 N N N 9.923  12.317 36.984 0.274  3.864  -2.049 H3  I61 46 
I61 H5  H5  H 0 1 N N N 12.681 13.415 39.214 -2.406 4.515  -3.319 H5  I61 47 
I61 H6  H6  H 0 1 N N N 12.494 12.695 37.579 -3.649 3.410  -2.684 H6  I61 48 
I61 H7  H7  H 0 1 N N N 11.548 14.153 38.031 -3.100 4.791  -1.703 H7  I61 49 
I61 H9  H9  H 0 1 N N N 10.761 7.277  39.458 -5.319 -0.635 1.518  H9  I61 50 
I61 H10 H10 H 0 1 N N N 12.517 7.074  39.141 -5.862 -0.695 -0.175 H10 I61 51 
I61 H11 H11 H 0 1 N N N 8.902  8.979  35.576 -9.704 -2.219 2.047  H11 I61 52 
I61 H12 H12 H 0 1 N N N 10.342 9.785  36.286 -9.439 -0.648 2.842  H12 I61 53 
I61 H13 H13 H 0 1 N N N 10.548 8.550  34.998 -9.983 -0.708 1.148  H13 I61 54 
I61 H14 H14 H 0 1 N N N 7.626  11.985 38.033 1.241  1.770  -2.631 H14 I61 55 
I61 H15 H15 H 0 1 N N N 7.367  13.985 42.409 -0.857 -1.114 0.598  H15 I61 56 
I61 H16 H16 H 0 1 N N N 6.249  10.329 43.608 0.490  -0.515 3.525  H16 I61 57 
I61 H17 H17 H 0 1 N N N 7.861  10.905 43.062 1.286  1.017  3.090  H17 I61 58 
I61 H18 H18 H 0 1 N N N 6.984  11.786 44.358 -0.396 0.715  2.592  H18 I61 59 
I61 H19 H19 H 0 1 N N N 3.009  16.599 43.385 -0.209 -4.370 -3.051 H19 I61 60 
I61 H20 H20 H 0 1 N N N 3.531  14.881 43.344 -0.498 -5.782 -2.006 H20 I61 61 
I61 H21 H21 H 0 1 N N N 4.734  16.178 43.658 -1.798 -4.598 -2.283 H21 I61 62 
I61 H22 H22 H 0 1 N N N 12.909 9.336  39.089 -5.956 1.782  -0.233 H22 I61 63 
I61 H23 H23 H 0 1 N N N 11.311 9.705  38.356 -5.412 1.842  1.461  H23 I61 64 
I61 H24 H24 H 0 1 N N N 10.197 9.369  40.487 -3.313 0.685  0.828  H24 I61 65 
I61 H25 H25 H 0 1 N N N 11.730 8.817  41.244 -3.856 0.625  -0.866 H25 I61 66 
I61 H26 H26 H 0 1 N N N 11.325 11.013 41.980 -4.002 3.133  -0.858 H26 I61 67 
I61 H27 H27 H 0 1 N N N 13.652 10.455 41.413 -2.631 4.196  1.087  H27 I61 68 
I61 H28 H28 H 0 1 N N N 13.432 11.210 39.798 -4.309 3.707  1.421  H28 I61 69 
I61 H29 H29 H 0 1 N N N 13.310 12.214 41.282 -2.959 2.677  1.954  H29 I61 70 
I61 H30 H30 H 0 1 N N N 9.615  13.535 41.045 -1.455 0.708  0.239  H30 I61 71 
I61 H31 H31 H 0 1 N N N 10.296 11.958 42.624 -1.413 2.344  1.855  H31 I61 72 
I61 H32 H32 H 0 1 N N N 7.918  11.134 40.226 1.197  1.870  -0.249 H32 I61 73 
I61 H33 H33 H 0 1 N N N 5.503  13.297 38.864 2.020  -0.975 -2.236 H33 I61 74 
I61 H34 H34 H 0 1 N N N 5.844  11.612 39.386 2.582  0.431  -1.271 H34 I61 75 
I61 H35 H35 H 0 1 N N N 4.759  13.967 42.642 1.107  -2.898 0.954  H35 I61 76 
I61 H36 H36 H 0 1 N N N 3.054  11.783 39.977 3.386  -2.923 -1.131 H36 I61 77 
I61 H37 H37 H 0 1 N N N 2.384  14.165 41.732 5.582  -2.123 -1.066 H37 I61 78 
I61 H38 H38 H 0 1 N N N 1.219  13.071 40.911 4.566  -0.756 -1.510 H38 I61 79 
I61 H39 H39 H 0 1 N N N 2.076  13.698 38.756 3.007  -3.764 1.087  H39 I61 80 
I61 H40 H40 H 0 1 N N N 3.409  14.738 39.364 4.758  -3.670 0.783  H40 I61 81 
I61 H41 H41 H 0 1 N N N 3.775  13.345 38.290 3.967  -2.451 1.811  H41 I61 82 
I61 H42 H42 H 0 1 N N N 4.530  9.697  41.792 4.023  -0.889 2.434  H42 I61 83 
I61 H43 H43 H 0 1 N N N 4.468  10.426 43.433 3.277  0.710  2.601  H43 I61 84 
I61 H44 H44 H 0 1 N N N 2.936  12.619 43.327 5.672  -1.259 1.235  H44 I61 85 
I61 H45 H45 H 0 1 N N N 1.914  8.376  44.569 4.186  2.695  2.572  H45 I61 86 
I61 H46 H46 H 0 1 N N N 3.381  8.412  43.408 5.975  3.235  2.494  H46 I61 87 
# 
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 
I61 C23 C22 SING N N 1  
I61 C22 O6  DOUB N N 2  
I61 C22 O5  SING N N 3  
I61 O5  C21 SING N N 4  
I61 C13 C25 SING N N 5  
I61 C13 C14 SING N N 6  
I61 C15 C14 SING N N 7  
I61 O05 C25 SING N N 8  
I61 O05 C11 SING N N 9  
I61 C25 C02 SING N N 10 
I61 C21 C20 SING N N 11 
I61 C14 C16 DOUB N N 12 
I61 C01 C09 SING N N 13 
I61 C20 C19 SING N N 14 
I61 C11 O03 DOUB N N 15 
I61 C11 C30 SING N N 16 
I61 C03 C30 SING N N 17 
I61 C03 C8  SING N N 18 
I61 C02 C30 SING N N 19 
I61 C02 C07 SING N N 20 
I61 C16 C07 SING N N 21 
I61 C16 C17 SING N N 22 
I61 C09 C8  SING N N 23 
I61 C09 C10 SING N N 24 
I61 C30 C26 SING N N 25 
I61 C19 C17 SING N N 26 
I61 C8  C32 SING N N 27 
I61 C8  C29 SING N N 28 
I61 C18 C17 SING N N 29 
I61 C07 O08 SING N N 30 
I61 O06 C33 DOUB N N 31 
I61 O07 C33 SING N N 32 
I61 O07 C32 SING N N 33 
I61 C10 C04 SING N N 34 
I61 C33 C34 SING N N 35 
I61 C32 C26 SING N N 36 
I61 C26 C27 SING N N 37 
I61 C29 C08 SING N N 38 
I61 C29 C27 DOUB N N 39 
I61 C12 C08 SING N N 40 
I61 C12 C04 SING N N 41 
I61 C12 C05 SING N N 42 
I61 C27 C28 SING N N 43 
I61 C04 O04 SING N N 44 
I61 O04 C31 SING N N 45 
I61 C05 C31 SING N N 46 
I61 C05 C06 DOUB N N 47 
I61 C31 O01 DOUB N N 48 
I61 C12 H1  SING N N 49 
I61 C13 H2  SING N N 50 
I61 C13 H3  SING N N 51 
I61 C15 H5  SING N N 52 
I61 C15 H6  SING N N 53 
I61 C15 H7  SING N N 54 
I61 C21 H9  SING N N 55 
I61 C21 H10 SING N N 56 
I61 C23 H11 SING N N 57 
I61 C23 H12 SING N N 58 
I61 C23 H13 SING N N 59 
I61 C25 H14 SING N N 60 
I61 C26 H15 SING N N 61 
I61 C28 H16 SING N N 62 
I61 C28 H17 SING N N 63 
I61 C28 H18 SING N N 64 
I61 C34 H19 SING N N 65 
I61 C34 H20 SING N N 66 
I61 C34 H21 SING N N 67 
I61 C20 H22 SING N N 68 
I61 C20 H23 SING N N 69 
I61 C19 H24 SING N N 70 
I61 C19 H25 SING N N 71 
I61 C17 H26 SING N N 72 
I61 C18 H27 SING N N 73 
I61 C18 H28 SING N N 74 
I61 C18 H29 SING N N 75 
I61 C07 H30 SING N N 76 
I61 O08 H31 SING N N 77 
I61 C02 H32 SING N N 78 
I61 C03 H33 SING N N 79 
I61 C03 H34 SING N N 80 
I61 C32 H35 SING N N 81 
I61 C09 H36 SING N N 82 
I61 C10 H37 SING N N 83 
I61 C10 H38 SING N N 84 
I61 C01 H39 SING N N 85 
I61 C01 H40 SING N N 86 
I61 C01 H41 SING N N 87 
I61 C08 H42 SING N N 88 
I61 C08 H43 SING N N 89 
I61 C04 H44 SING N N 90 
I61 C06 H45 SING N N 91 
I61 C06 H46 SING N N 92 
# 
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 
I61 SMILES           ACDLabs              12.01 "CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O"                                                                                                                                                                         
I61 InChI            InChI                1.03  "InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1" 
I61 InChIKey         InChI                1.03  FPZMKWNKHQRDMW-DIZHKUDKSA-N                                                                                                                                                                                                                                    
I61 SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCCOC(C)=O)C1=C(C)C[C@@H]2OC(=O)[C@@]3(C[C@@]45[C@H](C)C[C@H]6OC(=O)C(=C)[C@@H]6CC4=C(C)[C@@H]3[C@H]5OC(C)=O)[C@@H]2[C@H]1O"                                                                                                                           
I61 SMILES           CACTVS               3.385 "C[CH](CCCOC(C)=O)C1=C(C)C[CH]2OC(=O)[C]3(C[C]45[CH](C)C[CH]6OC(=O)C(=C)[CH]6CC4=C(C)[CH]3[CH]5OC(C)=O)[CH]2[CH]1O"                                                                                                                                            
I61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@@H]2[C@@H](CC3=C([C@@H]4[C@H]([C@]13C[C@]45[C@H]6[C@H](CC(=C([C@@H]6O)[C@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2"                                                                                                                          
I61 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(=C)C(=O)O2"                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           I61 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        
;(4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I61 "Create component"   2022-01-13 RCSB 
I61 "Modify value order" 2022-01-14 RCSB 
I61 "Initial release"    2022-08-10 RCSB 
# 
