data_KO0
# 
_chem_comp.id                                    KO0 
_chem_comp.name                                  Himbacine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H35 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-31 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        345.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KO0 
_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        7ZG9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
KO0 C1  C1  C 0 1 N N R -31.957 47.033 25.207 1.577  1.102  -0.786 C1  KO0 1  
KO0 C2  C2  C 0 1 N N S -31.878 48.395 24.545 3.007  1.413  -0.302 C2  KO0 2  
KO0 C3  C3  C 0 1 N N N -32.983 49.268 25.094 3.653  0.164  0.281  C3  KO0 3  
KO0 C4  C4  C 0 1 N N R -32.742 49.568 26.579 3.324  -1.032 -0.613 C4  KO0 4  
KO0 C5  C5  C 0 1 N N R -32.346 48.342 27.442 1.846  -1.386 -0.471 C5  KO0 5  
KO0 C6  C6  C 0 1 N N S -32.460 47.028 26.671 1.050  -0.145 -0.073 C6  KO0 6  
KO0 C7  C7  C 0 1 N N S -33.099 46.385 24.423 0.762  2.315  -0.279 C7  KO0 7  
KO0 C8  C8  C 0 1 N N N -32.273 48.095 23.153 2.816  2.474  0.758  C8  KO0 8  
KO0 O9  O1  O 0 1 N N N -33.093 46.924 23.090 1.706  3.188  0.405  O9  KO0 9  
KO0 O10 O2  O 0 1 N N N -31.992 48.736 22.156 3.509  2.651  1.732  O10 KO0 10 
KO0 C11 C9  C 0 1 N N N -33.020 44.864 24.330 0.127  3.051  -1.461 C11 KO0 11 
KO0 C12 C10 C 0 1 N N N -33.008 48.206 28.822 1.674  -2.457 0.609  C12 KO0 12 
KO0 C13 C11 C 0 1 N N N -33.942 49.318 29.301 2.271  -3.782 0.138  C13 KO0 13 
KO0 C14 C12 C 0 1 N N N -33.728 50.657 28.600 3.515  -3.516 -0.711 C14 KO0 14 
KO0 C15 C13 C 0 1 N N N -33.882 50.449 27.098 4.191  -2.230 -0.232 C15 KO0 15 
KO0 C16 C14 C 0 1 N N N -32.217 45.718 27.458 -0.394 -0.356 -0.450 C16 KO0 16 
KO0 C17 C15 C 0 1 N N N -31.081 45.092 27.842 -1.319 -0.355 0.477  C17 KO0 17 
KO0 C18 C16 C 0 1 N N R -31.243 43.748 28.577 -2.763 -0.566 0.100  C18 KO0 18 
KO0 C19 C17 C 0 1 N N N -30.652 42.661 27.685 -3.334 -1.737 0.903  C19 KO0 19 
KO0 C20 C18 C 0 1 N N N -30.603 41.281 28.353 -4.806 -1.935 0.531  C20 KO0 20 
KO0 C21 C19 C 0 1 N N N -29.945 41.339 29.727 -5.572 -0.638 0.804  C21 KO0 21 
KO0 C22 C20 C 0 1 N N S -30.625 42.409 30.579 -4.936 0.501  0.004  C22 KO0 22 
KO0 N23 N1  N 0 1 N N N -30.600 43.736 29.904 -3.529 0.651  0.396  N23 KO0 23 
KO0 C24 C21 C 0 1 N N N -32.054 41.981 30.907 -5.018 0.183  -1.490 C24 KO0 24 
KO0 C25 C22 C 0 1 N N N -31.288 44.717 30.763 -2.924 1.824  -0.250 C25 KO0 25 
KO0 H1  H1  H 0 1 N N N -31.018 46.469 25.101 1.527  1.000  -1.870 H1  KO0 26 
KO0 H2  H2  H 0 1 N N N -30.883 48.856 24.630 3.608  1.797  -1.126 H2  KO0 27 
KO0 H3  H3  H 0 1 N N N -33.010 50.214 24.533 4.733  0.299  0.326  H3  KO0 28 
KO0 H4  H4  H 0 1 N N N -33.946 48.748 24.981 3.264  -0.013 1.284  H4  KO0 29 
KO0 H5  H5  H 0 1 N N N -31.854 50.218 26.594 3.517  -0.766 -1.652 H5  KO0 30 
KO0 H6  H6  H 0 1 N N N -31.273 48.469 27.646 1.471  -1.766 -1.421 H6  KO0 31 
KO0 H7  H7  H 0 1 N N N -33.547 46.974 26.514 1.119  0.004  1.005  H7  KO0 32 
KO0 H8  H8  H 0 1 N N N -34.046 46.649 24.917 -0.011 1.984  0.414  H8  KO0 33 
KO0 H9  H9  H 0 1 N N N -33.023 44.434 25.342 -0.537 2.372  -1.996 H9  KO0 34 
KO0 H10 H10 H 0 1 N N N -33.886 44.486 23.768 -0.445 3.903  -1.093 H10 KO0 35 
KO0 H11 H11 H 0 1 N N N -32.093 44.576 23.812 0.909  3.401  -2.134 H11 KO0 36 
KO0 H12 H12 H 0 1 N N N -33.593 47.275 28.810 2.181  -2.136 1.520  H12 KO0 37 
KO0 H13 H13 H 0 1 N N N -32.199 48.121 29.562 0.613  -2.592 0.818  H13 KO0 38 
KO0 H14 H14 H 0 1 N N N -33.782 49.463 30.379 2.545  -4.384 1.004  H14 KO0 39 
KO0 H15 H15 H 0 1 N N N -34.979 48.998 29.125 1.534  -4.319 -0.459 H15 KO0 40 
KO0 H16 H16 H 0 1 N N N -32.718 51.034 28.820 4.208  -4.351 -0.611 H16 KO0 41 
KO0 H17 H17 H 0 1 N N N -34.475 51.383 28.952 3.225  -3.408 -1.757 H17 KO0 42 
KO0 H18 H18 H 0 1 N N N -33.852 51.424 26.589 5.169  -2.135 -0.703 H18 KO0 43 
KO0 H19 H19 H 0 1 N N N -34.845 49.958 26.894 4.310  -2.263 0.851  H19 KO0 44 
KO0 H20 H20 H 0 1 N N N -33.122 45.209 27.756 -0.665 -0.508 -1.484 H20 KO0 45 
KO0 H21 H21 H 0 1 N N N -30.107 45.514 27.643 -1.048 -0.203 1.511  H21 KO0 46 
KO0 H22 H22 H 0 1 N N N -32.318 43.550 28.698 -2.832 -0.789 -0.965 H22 KO0 47 
KO0 H23 H23 H 0 1 N N N -29.627 42.953 27.413 -2.775 -2.644 0.671  H23 KO0 48 
KO0 H24 H24 H 0 1 N N N -31.265 42.586 26.775 -3.253 -1.522 1.968  H24 KO0 49 
KO0 H25 H25 H 0 1 N N N -31.630 40.904 28.466 -4.884 -2.189 -0.526 H25 KO0 50 
KO0 H26 H26 H 0 1 N N N -30.029 40.596 27.712 -5.228 -2.741 1.133  H26 KO0 51 
KO0 H27 H27 H 0 1 N N N -30.043 40.361 30.221 -6.612 -0.759 0.501  H27 KO0 52 
KO0 H28 H28 H 0 1 N N N -28.879 41.586 29.612 -5.526 -0.405 1.868  H28 KO0 53 
KO0 H29 H29 H 0 1 N N N -30.071 42.491 31.526 -5.470 1.430  0.207  H29 KO0 54 
KO0 H31 H31 H 0 1 N N N -32.538 42.756 31.520 -6.062 0.072  -1.782 H31 KO0 55 
KO0 H32 H32 H 0 1 N N N -32.620 41.847 29.973 -4.565 0.994  -2.060 H32 KO0 56 
KO0 H33 H33 H 0 1 N N N -32.034 41.032 31.463 -4.484 -0.746 -1.694 H33 KO0 57 
KO0 H34 H34 H 0 1 N N N -30.822 44.723 31.759 -2.908 1.675  -1.330 H34 KO0 58 
KO0 H35 H35 H 0 1 N N N -31.207 45.718 30.314 -3.511 2.711  -0.015 H35 KO0 59 
KO0 H36 H36 H 0 1 N N N -32.349 44.442 30.856 -1.906 1.955  0.115  H36 KO0 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 
KO0 O10 C8  DOUB N N 1  
KO0 O9  C8  SING N N 2  
KO0 O9  C7  SING N N 3  
KO0 C8  C2  SING N N 4  
KO0 C11 C7  SING N N 5  
KO0 C7  C1  SING N N 6  
KO0 C2  C3  SING N N 7  
KO0 C2  C1  SING N N 8  
KO0 C3  C4  SING N N 9  
KO0 C1  C6  SING N N 10 
KO0 C4  C15 SING N N 11 
KO0 C4  C5  SING N N 12 
KO0 C6  C5  SING N N 13 
KO0 C6  C16 SING N N 14 
KO0 C15 C14 SING N N 15 
KO0 C5  C12 SING N N 16 
KO0 C16 C17 DOUB N E 17 
KO0 C19 C20 SING N N 18 
KO0 C19 C18 SING N N 19 
KO0 C17 C18 SING N N 20 
KO0 C20 C21 SING N N 21 
KO0 C18 N23 SING N N 22 
KO0 C14 C13 SING N N 23 
KO0 C12 C13 SING N N 24 
KO0 C21 C22 SING N N 25 
KO0 N23 C22 SING N N 26 
KO0 N23 C25 SING N N 27 
KO0 C22 C24 SING N N 28 
KO0 C1  H1  SING N N 29 
KO0 C2  H2  SING N N 30 
KO0 C3  H3  SING N N 31 
KO0 C3  H4  SING N N 32 
KO0 C4  H5  SING N N 33 
KO0 C5  H6  SING N N 34 
KO0 C6  H7  SING N N 35 
KO0 C7  H8  SING N N 36 
KO0 C11 H9  SING N N 37 
KO0 C11 H10 SING N N 38 
KO0 C11 H11 SING N N 39 
KO0 C12 H12 SING N N 40 
KO0 C12 H13 SING N N 41 
KO0 C13 H14 SING N N 42 
KO0 C13 H15 SING N N 43 
KO0 C14 H16 SING N N 44 
KO0 C14 H17 SING N N 45 
KO0 C15 H18 SING N N 46 
KO0 C15 H19 SING N N 47 
KO0 C16 H20 SING N N 48 
KO0 C17 H21 SING N N 49 
KO0 C18 H22 SING N N 50 
KO0 C19 H23 SING N N 51 
KO0 C19 H24 SING N N 52 
KO0 C20 H25 SING N N 53 
KO0 C20 H26 SING N N 54 
KO0 C21 H27 SING N N 55 
KO0 C21 H28 SING N N 56 
KO0 C22 H29 SING N N 57 
KO0 C24 H31 SING N N 58 
KO0 C24 H32 SING N N 59 
KO0 C24 H33 SING N N 60 
KO0 C25 H34 SING N N 61 
KO0 C25 H35 SING N N 62 
KO0 C25 H36 SING N N 63 
# 
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 
KO0 InChI            InChI                1.06  "InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1" 
KO0 InChIKey         InChI                1.06  FMPNFDSPHNUFOS-YOASDKSVSA-N                                                                                                                                                      
KO0 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCC[C@H](/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)N1C"                                                                                                   
KO0 SMILES           CACTVS               3.385 "C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C"                                                                                                                
KO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCC[C@@H](N1C)/C=C/[C@H]2[C@@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C"                                                                                                 
KO0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           KO0 
_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        "(3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      KO0 
_pdbx_chem_comp_synonyms.name         "(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KO0 "Create component"  2022-05-31 PDBE 
KO0 "Modify descriptor" 2022-08-22 RCSB 
KO0 "Initial release"   2023-01-25 RCSB 
# 
