data_9KR
# 
_chem_comp.id                                    9KR 
_chem_comp.name                                  "(E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H40 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-22 
_chem_comp.pdbx_modified_date                    2018-07-13 
_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                        412.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9KR 
_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        5ZWF 
_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 
9KR O2  O1  O 0 1 N N N 10.260 2.673  27.592 6.702  0.989  1.257  O2  9KR 1  
9KR C23 C1  C 0 1 N N N 10.203 1.482  27.948 6.613  0.966  0.048  C23 9KR 2  
9KR C24 C2  C 0 1 N N N 8.960  0.974  28.724 7.690  1.516  -0.775 C24 9KR 3  
9KR C25 C3  C 0 1 N N N 9.189  -0.283 29.629 8.771  2.043  -0.196 C25 9KR 4  
9KR C26 C4  C 0 1 N N N 7.859  -0.970 29.847 9.880  2.609  -1.043 C26 9KR 5  
9KR C22 C5  C 0 1 N N N 11.367 0.563  27.585 5.396  0.366  -0.607 C22 9KR 6  
9KR C20 C6  C 0 1 N N N 12.498 1.246  26.833 4.433  -0.138 0.470  C20 9KR 7  
9KR C18 C7  C 0 1 N N R 12.851 2.488  27.615 3.198  -0.748 -0.195 C18 9KR 8  
9KR C19 C8  C 0 1 N N N 13.341 1.998  28.980 3.606  -1.991 -0.987 C19 9KR 9  
9KR C16 C9  C 0 1 N N R 13.922 3.354  26.962 2.181  -1.138 0.880  C16 9KR 10 
9KR C15 C10 C 0 1 N N N 14.829 2.657  25.927 1.699  0.120  1.649  C15 9KR 11 
9KR C14 C11 C 0 1 N N N 15.366 3.777  25.024 0.153  0.160  1.497  C14 9KR 12 
9KR C9  C12 C 0 1 N N S 14.767 5.033  25.641 -0.199 -1.306 1.230  C9  9KR 13 
9KR C10 C13 C 0 1 N N R 13.453 4.644  26.269 0.928  -1.714 0.238  C10 9KR 14 
9KR C17 C14 C 0 1 N N N 12.402 4.396  25.171 0.689  -1.024 -1.107 C17 9KR 15 
9KR C11 C15 C 0 1 N N N 13.056 5.779  27.201 0.843  -3.210 0.040  C11 9KR 16 
9KR C12 C16 C 0 1 N N N 12.967 7.089  26.404 -0.461 -3.503 -0.720 C12 9KR 17 
9KR C13 C17 C 0 1 N N N 14.271 7.450  25.656 -1.686 -3.005 0.043  C13 9KR 18 
9KR C8  C18 C 0 1 N N N 14.613 6.260  24.816 -1.486 -1.569 0.507  C8  9KR 19 
9KR C7  C19 C 0 1 N N N 14.779 6.268  23.489 -2.387 -0.618 0.289  C7  9KR 20 
9KR C6  C20 C 0 1 N N N 14.563 7.471  22.689 -3.633 -0.935 -0.426 C6  9KR 21 
9KR C5  C21 C 0 1 N N N 14.312 7.455  21.351 -4.487 0.034  -0.735 C5  9KR 22 
9KR C   C22 C 0 1 N N N 14.272 6.199  20.501 -5.831 -0.290 -1.346 C   9KR 23 
9KR C4  C23 C 0 1 N N N 14.059 8.790  20.726 -4.134 1.481  -0.477 C4  9KR 24 
9KR C3  C24 C 0 1 N N R 14.676 8.894  19.339 -5.235 2.106  0.390  C3  9KR 25 
9KR O   O2  O 0 1 N N N 16.096 8.976  19.343 -5.060 3.523  0.440  O   9KR 26 
9KR C2  C25 C 0 1 N N N 14.334 7.697  18.527 -6.577 1.782  -0.227 C2  9KR 27 
9KR C21 C26 C 0 1 N N N 13.765 7.849  17.354 -7.421 2.736  -0.532 C21 9KR 28 
9KR C1  C27 C 0 1 N N R 14.720 6.359  19.054 -6.928 0.338  -0.477 C1  9KR 29 
9KR O1  O3  O 0 1 N N N 14.212 5.304  18.205 -7.018 -0.357 0.768  O1  9KR 30 
9KR H1  H1  H 0 1 N N N 7.997  1.457  28.645 7.611  1.496  -1.852 H1  9KR 31 
9KR H3  H3  H 0 1 N N N 10.138 -0.606 30.031 8.850  2.063  0.881  H3  9KR 32 
9KR H5  H5  H 0 1 N N N 8.003  -1.857 30.482 9.489  3.420  -1.658 H5  9KR 33 
9KR H6  H6  H 0 1 N N N 7.164  -0.275 30.341 10.671 2.991  -0.399 H6  9KR 34 
9KR H7  H7  H 0 1 N N N 7.442  -1.278 28.877 10.281 1.827  -1.687 H7  9KR 35 
9KR H8  H8  H 0 1 N N N 10.979 -0.251 26.956 4.898  1.123  -1.213 H8  9KR 36 
9KR H9  H9  H 0 1 N N N 11.777 0.144  28.516 5.698  -0.467 -1.242 H9  9KR 37 
9KR H10 H10 H 0 1 N N N 13.369 0.577  26.770 4.931  -0.895 1.076  H10 9KR 38 
9KR H11 H11 H 0 1 N N N 12.169 1.517  25.819 4.131  0.695  1.105  H11 9KR 39 
9KR H12 H12 H 0 1 N N N 11.943 3.092  27.760 2.751  -0.018 -0.869 H12 9KR 40 
9KR H13 H13 H 0 1 N N N 13.616 2.862  29.603 4.052  -2.721 -0.312 H13 9KR 41 
9KR H14 H14 H 0 1 N N N 12.540 1.430  29.475 2.725  -2.426 -1.460 H14 9KR 42 
9KR H15 H15 H 0 1 N N N 14.219 1.350  28.843 4.330  -1.713 -1.752 H15 9KR 43 
9KR H16 H16 H 0 1 N N N 14.589 3.676  27.776 2.618  -1.859 1.570  H16 9KR 44 
9KR H17 H17 H 0 1 N N N 14.250 1.932  25.336 1.970  0.042  2.702  H17 9KR 45 
9KR H18 H18 H 0 1 N N N 15.659 2.140  26.431 2.142  1.016  1.214  H18 9KR 46 
9KR H19 H19 H 0 1 N N N 15.025 3.645  23.986 -0.318 0.509  2.416  H19 9KR 47 
9KR H20 H20 H 0 1 N N N 16.465 3.811  25.048 -0.136 0.786  0.652  H20 9KR 48 
9KR H21 H21 H 0 1 N N N 15.432 5.304  26.474 -0.137 -1.890 2.148  H21 9KR 49 
9KR H22 H22 H 0 1 N N N 11.446 4.113  25.635 0.816  0.052  -0.990 H22 9KR 50 
9KR H23 H23 H 0 1 N N N 12.265 5.314  24.581 1.405  -1.397 -1.839 H23 9KR 51 
9KR H24 H24 H 0 1 N N N 12.744 3.584  24.512 -0.324 -1.235 -1.448 H24 9KR 52 
9KR H25 H25 H 0 1 N N N 12.078 5.557  27.653 1.697  -3.555 -0.543 H25 9KR 53 
9KR H26 H26 H 0 1 N N N 13.811 5.883  27.994 0.829  -3.711 1.008  H26 9KR 54 
9KR H27 H27 H 0 1 N N N 12.730 7.905  27.102 -0.424 -3.012 -1.693 H27 9KR 55 
9KR H28 H28 H 0 1 N N N 12.158 6.992  25.665 -0.550 -4.580 -0.870 H28 9KR 56 
9KR H29 H29 H 0 1 N N N 15.079 7.655  26.374 -2.559 -3.052 -0.609 H29 9KR 57 
9KR H30 H30 H 0 1 N N N 14.114 8.333  25.020 -1.852 -3.642 0.911  H30 9KR 58 
9KR H31 H31 H 0 1 N N N 15.082 5.357  22.994 -2.205 0.388  0.636  H31 9KR 59 
9KR H32 H32 H 0 1 N N N 14.605 8.428  23.188 -3.853 -1.957 -0.700 H32 9KR 60 
9KR H33 H33 H 0 1 N N N 13.236 5.830  20.494 -5.884 0.120  -2.355 H33 9KR 61 
9KR H34 H34 H 0 1 N N N 14.924 5.451  20.975 -5.965 -1.371 -1.383 H34 9KR 62 
9KR H35 H35 H 0 1 N N N 14.493 9.571  21.368 -3.180 1.537  0.047  H35 9KR 63 
9KR H36 H36 H 0 1 N N N 12.973 8.944  20.644 -4.063 2.016  -1.424 H36 9KR 64 
9KR H37 H37 H 0 1 N N N 14.259 9.784  18.845 -5.184 1.696  1.398  H37 9KR 65 
9KR H38 H38 H 0 1 N N N 16.369 9.730  19.852 -5.723 3.983  0.972  H38 9KR 66 
9KR H39 H39 H 0 1 N N N 13.548 8.840  16.984 -8.378 2.491  -0.967 H39 9KR 67 
9KR H40 H40 H 0 1 N N N 13.514 6.983  16.759 -7.159 3.768  -0.348 H40 9KR 68 
9KR H41 H41 H 0 1 N N N 15.819 6.304  19.047 -7.882 0.280  -1.002 H41 9KR 69 
9KR H42 H42 H 0 1 N N N 14.469 4.461  18.559 -7.688 -0.002 1.369  H42 9KR 70 
# 
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 
9KR C21 C2  DOUB N N 1  
9KR O1  C1  SING N N 2  
9KR C2  C1  SING N N 3  
9KR C2  C3  SING N N 4  
9KR C1  C   SING N N 5  
9KR C3  O   SING N N 6  
9KR C3  C4  SING N N 7  
9KR C   C5  SING N N 8  
9KR C4  C5  SING N N 9  
9KR C5  C6  DOUB N N 10 
9KR C6  C7  SING N N 11 
9KR C7  C8  DOUB N E 12 
9KR C8  C9  SING N N 13 
9KR C8  C13 SING N N 14 
9KR C14 C9  SING N N 15 
9KR C14 C15 SING N N 16 
9KR C17 C10 SING N N 17 
9KR C9  C10 SING N N 18 
9KR C13 C12 SING N N 19 
9KR C15 C16 SING N N 20 
9KR C10 C16 SING N N 21 
9KR C10 C11 SING N N 22 
9KR C12 C11 SING N N 23 
9KR C20 C22 SING N N 24 
9KR C20 C18 SING N N 25 
9KR C16 C18 SING N N 26 
9KR C22 C23 SING N N 27 
9KR O2  C23 DOUB N N 28 
9KR C18 C19 SING N N 29 
9KR C23 C24 SING N N 30 
9KR C24 C25 DOUB N E 31 
9KR C25 C26 SING N N 32 
9KR C24 H1  SING N N 33 
9KR C25 H3  SING N N 34 
9KR C26 H5  SING N N 35 
9KR C26 H6  SING N N 36 
9KR C26 H7  SING N N 37 
9KR C22 H8  SING N N 38 
9KR C22 H9  SING N N 39 
9KR C20 H10 SING N N 40 
9KR C20 H11 SING N N 41 
9KR C18 H12 SING N N 42 
9KR C19 H13 SING N N 43 
9KR C19 H14 SING N N 44 
9KR C19 H15 SING N N 45 
9KR C16 H16 SING N N 46 
9KR C15 H17 SING N N 47 
9KR C15 H18 SING N N 48 
9KR C14 H19 SING N N 49 
9KR C14 H20 SING N N 50 
9KR C9  H21 SING N N 51 
9KR C17 H22 SING N N 52 
9KR C17 H23 SING N N 53 
9KR C17 H24 SING N N 54 
9KR C11 H25 SING N N 55 
9KR C11 H26 SING N N 56 
9KR C12 H27 SING N N 57 
9KR C12 H28 SING N N 58 
9KR C13 H29 SING N N 59 
9KR C13 H30 SING N N 60 
9KR C7  H31 SING N N 61 
9KR C6  H32 SING N N 62 
9KR C   H33 SING N N 63 
9KR C   H34 SING N N 64 
9KR C4  H35 SING N N 65 
9KR C4  H36 SING N N 66 
9KR C3  H37 SING N N 67 
9KR O   H38 SING N N 68 
9KR C21 H39 SING N N 69 
9KR C21 H40 SING N N 70 
9KR C1  H41 SING N N 71 
9KR O1  H42 SING N N 72 
# 
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 
9KR SMILES           ACDLabs              12.01 "O=C(\C=C\C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C"                                                                                                                                            
9KR InChI            InChI                1.03  "InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1" 
9KR InChIKey         InChI                1.03  VGMKRRGYTONKLW-FOWSJJJVSA-N                                                                                                                                                                                   
9KR SMILES_CANONICAL CACTVS               3.385 "C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C(=C)[C@H](O)C\3"                                                                                                                        
9KR SMILES           CACTVS               3.385 "CC=CC(=O)CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3"                                                                                                                                      
9KR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C"                                                                                                                       
9KR SMILES           "OpenEye OEToolkits" 2.0.6 "CC=CC(=O)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C"                                                                                                                                                       
# 
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 
9KR "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one"                                                                                                   
9KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E},7~{R})-7-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]oct-2-en-4-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 
9KR "Create component" 2018-05-22 PDBJ 
9KR "Initial release"  2018-07-18 RCSB 
# 
