data_J0U
#

_chem_comp.id                                   J0U
_chem_comp.name                                 "(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H30 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Kurarinone
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-17
_chem_comp.pdbx_modified_date                   2022-03-04
_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                       438.513
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J0U
_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       7EBA
_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
J0U  O2   O1   O  0  1  N  N  N  29.197  -49.018  -13.558   4.013   2.935   0.437  O2   J0U   1  
J0U  C9   C1   C  0  1  N  N  N  28.970  -52.699   -6.370  -2.957  -4.046  -0.387  C9   J0U   2  
J0U  O1   O2   O  0  1  N  N  N  31.444  -53.133  -12.553   3.950  -1.506  -1.245  O1   J0U   3  
J0U  C8   C2   C  0  1  N  N  N  28.657  -53.445   -8.756  -2.535  -5.162   1.935  C8   J0U   4  
J0U  C6   C3   C  0  1  N  N  N  30.905  -52.864   -7.915  -0.714  -4.340   0.531  C6   J0U   5  
J0U  C7   C4   C  0  1  N  N  N  29.609  -52.991   -7.694  -2.004  -4.508   0.685  C7   J0U   6  
J0U  C5   C5   C  0  1  N  N  N  31.608  -52.892   -9.238  -0.190  -3.577  -0.658  C5   J0U   7  
J0U  C4   C6   C  0  1  N  N  R  32.877  -52.028   -9.322   0.708  -2.436  -0.176  C4   J0U   8  
J0U  C3   C7   C  0  1  N  N  N  34.273  -54.071   -8.645   2.782  -4.020  -0.218  C3   J0U   9  
J0U  C2   C8   C  0  1  N  N  N  34.060  -52.592   -8.572   1.928  -3.008   0.500  C2   J0U  10  
J0U  C1   C9   C  0  1  N  N  N  34.891  -51.807   -7.905   2.246  -2.624   1.712  C1   J0U  11  
J0U  C10  C10  C  0  1  N  N  N  33.266  -51.804  -10.786   1.140  -1.586  -1.373  C10  J0U  12  
J0U  C11  C11  C  0  1  Y  N  N  32.197  -51.082  -11.556   1.894  -0.376  -0.884  C11  J0U  13  
J0U  C12  C12  C  0  1  Y  N  N  31.311  -51.779  -12.386   3.282  -0.394  -0.847  C12  J0U  14  
J0U  C13  C13  C  0  1  Y  N  N  30.300  -51.117  -13.066   3.994   0.714  -0.405  C13  J0U  15  
J0U  C14  C14  C  0  1  Y  N  N  30.141  -49.745  -12.911   3.322   1.851   0.007  C14  J0U  16  
J0U  C15  C15  C  0  1  N  N  N  28.166  -49.694  -14.280   5.439   2.836   0.440  C15  J0U  17  
J0U  C16  C16  C  0  1  Y  N  N  31.011  -49.019  -12.070   1.919   1.873  -0.024  C16  J0U  18  
J0U  C17  C17  C  0  1  Y  N  N  31.998  -49.705  -11.369   1.201   0.751  -0.479  C17  J0U  19  
J0U  O3   O3   O  0  1  N  N  N  32.895  -49.005  -10.614  -0.151   0.770  -0.534  O3   J0U  20  
J0U  C18  C18  C  0  1  N  N  S  33.360  -47.846  -11.381  -0.858   1.689   0.299  C18  J0U  21  
J0U  C19  C19  C  0  1  Y  N  N  34.581  -47.250  -10.737  -2.322   1.666  -0.057  C19  J0U  22  
J0U  C20  C20  C  0  1  Y  N  N  35.841  -47.481  -11.283  -2.719   1.277  -1.321  C20  J0U  23  
J0U  C21  C21  C  0  1  Y  N  N  36.975  -46.918  -10.714  -4.061   1.255  -1.651  C21  J0U  24  
J0U  C22  C22  C  0  1  Y  N  N  36.860  -46.110   -9.598  -5.013   1.623  -0.711  C22  J0U  25  
J0U  O4   O4   O  0  1  N  N  N  37.952  -45.542   -9.026  -6.333   1.601  -1.035  O4   J0U  26  
J0U  C23  C23  C  0  1  Y  N  N  35.622  -45.862   -9.039  -4.617   2.014   0.559  C23  J0U  27  
J0U  C24  C24  C  0  1  Y  N  N  34.490  -46.423   -9.610  -3.271   2.031   0.888  C24  J0U  28  
J0U  O5   O5   O  0  1  N  N  N  33.273  -46.165   -9.045  -2.880   2.408   2.134  O5   J0U  29  
J0U  C25  C25  C  0  1  N  N  N  32.203  -46.876  -11.615  -0.300   3.103   0.084  C25  J0U  30  
J0U  C26  C26  C  0  1  N  N  N  30.891  -47.585  -11.880   1.179   3.061   0.417  C26  J0U  31  
J0U  O6   O6   O  0  1  N  N  N  29.800  -46.981  -11.887   1.723   3.964   1.019  O6   J0U  32  
J0U  H1   H1   H  0  1  N  N  N  29.740  -52.374   -5.655  -3.971  -4.348  -0.126  H1   J0U  33  
J0U  H2   H2   H  0  1  N  N  N  28.222  -51.901   -6.492  -2.912  -2.960  -0.471  H2   J0U  34  
J0U  H3   H3   H  0  1  N  N  N  28.478  -53.608   -5.992  -2.678  -4.496  -1.339  H3   J0U  35  
J0U  H4   H4   H  0  1  N  N  N  32.172  -53.447  -12.030   4.170  -1.517  -2.187  H4   J0U  36  
J0U  H5   H5   H  0  1  N  N  N  27.637  -53.475   -8.346  -2.728  -4.399   2.690  H5   J0U  37  
J0U  H6   H6   H  0  1  N  N  N  28.691  -52.744   -9.603  -3.461  -5.688   1.704  H6   J0U  38  
J0U  H7   H7   H  0  1  N  N  N  28.944  -54.450   -9.100  -1.799  -5.871   2.314  H7   J0U  39  
J0U  H8   H8   H  0  1  N  N  N  31.528  -52.724   -7.044  -0.026  -4.749   1.256  H8   J0U  40  
J0U  H9   H9   H  0  1  N  N  N  30.904  -52.538  -10.005   0.386  -4.248  -1.295  H9   J0U  41  
J0U  H10  H10  H  0  1  N  N  N  31.890  -53.933   -9.452  -1.026  -3.166  -1.224  H10  J0U  42  
J0U  H11  H11  H  0  1  N  N  N  32.639  -51.046   -8.887   0.159  -1.815   0.532  H11  J0U  43  
J0U  H12  H12  H  0  1  N  N  N  35.163  -54.343   -8.058   3.614  -3.513  -0.707  H12  J0U  44  
J0U  H13  H13  H  0  1  N  N  N  33.392  -54.589   -8.237   3.169  -4.744   0.499  H13  J0U  45  
J0U  H14  H14  H  0  1  N  N  N  34.420  -54.369   -9.694   2.181  -4.537  -0.967  H14  J0U  46  
J0U  H15  H15  H  0  1  N  N  N  35.745  -52.231   -7.398   1.633  -1.898   2.226  H15  J0U  47  
J0U  H16  H16  H  0  1  N  N  N  34.715  -50.742   -7.868   3.120  -3.034   2.196  H16  J0U  48  
J0U  H17  H17  H  0  1  N  N  N  33.443  -52.781  -11.258   1.783  -2.177  -2.025  H17  J0U  49  
J0U  H18  H18  H  0  1  N  N  N  34.190  -51.208  -10.819   0.258  -1.265  -1.927  H18  J0U  50  
J0U  H19  H19  H  0  1  N  N  N  29.636  -51.668  -13.716   5.074   0.688  -0.383  H19  J0U  51  
J0U  H20  H20  H  0  1  N  N  N  27.493  -48.954  -14.739   5.792   2.647  -0.573  H20  J0U  52  
J0U  H21  H21  H  0  1  N  N  N  28.617  -50.317  -15.067   5.867   3.769   0.807  H21  J0U  53  
J0U  H22  H22  H  0  1  N  N  N  27.594  -50.332  -13.591   5.745   2.016   1.091  H22  J0U  54  
J0U  H23  H23  H  0  1  N  N  N  33.668  -48.212  -12.372  -0.733   1.403   1.344  H23  J0U  55  
J0U  H24  H24  H  0  1  N  N  N  35.937  -48.105  -12.159  -1.980   0.990  -2.054  H24  J0U  56  
J0U  H25  H25  H  0  1  N  N  N  37.947  -47.111  -11.143  -4.369   0.950  -2.640  H25  J0U  57  
J0U  H26  H26  H  0  1  N  N  N  37.684  -45.024   -8.276  -6.768   0.756  -0.854  H26  J0U  58  
J0U  H27  H27  H  0  1  N  N  N  35.536  -45.236   -8.163  -5.357   2.302   1.292  H27  J0U  59  
J0U  H28  H28  H  0  1  N  N  N  33.386  -45.592   -8.296  -2.714   3.357   2.224  H28  J0U  60  
J0U  H29  H29  H  0  1  N  N  N  32.443  -46.244  -12.483  -0.434   3.400  -0.956  H29  J0U  61  
J0U  H30  H30  H  0  1  N  N  N  32.087  -46.244  -10.722  -0.812   3.808   0.740  H30  J0U  62  
#   #
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
J0U  C15  O2   SING  N  N   1  
J0U  O2   C14  SING  N  N   2  
J0U  C13  C14  DOUB  Y  N   3  
J0U  C13  C12  SING  Y  N   4  
J0U  C14  C16  SING  Y  N   5  
J0U  O1   C12  SING  N  N   6  
J0U  C12  C11  DOUB  Y  N   7  
J0U  C16  C26  SING  N  N   8  
J0U  C16  C17  DOUB  Y  N   9  
J0U  O6   C26  DOUB  N  N  10  
J0U  C26  C25  SING  N  N  11  
J0U  C25  C18  SING  N  N  12  
J0U  C11  C17  SING  Y  N  13  
J0U  C11  C10  SING  N  N  14  
J0U  C18  C19  SING  N  N  15  
J0U  C18  O3   SING  N  N  16  
J0U  C17  O3   SING  N  N  17  
J0U  C20  C19  DOUB  Y  N  18  
J0U  C20  C21  SING  Y  N  19  
J0U  C10  C4   SING  N  N  20  
J0U  C19  C24  SING  Y  N  21  
J0U  C21  C22  DOUB  Y  N  22  
J0U  C24  O5   SING  N  N  23  
J0U  C24  C23  DOUB  Y  N  24  
J0U  C22  C23  SING  Y  N  25  
J0U  C22  O4   SING  N  N  26  
J0U  C4   C5   SING  N  N  27  
J0U  C4   C2   SING  N  N  28  
J0U  C5   C6   SING  N  N  29  
J0U  C8   C7   SING  N  N  30  
J0U  C3   C2   SING  N  N  31  
J0U  C2   C1   DOUB  N  N  32  
J0U  C6   C7   DOUB  N  N  33  
J0U  C7   C9   SING  N  N  34  
J0U  C9   H1   SING  N  N  35  
J0U  C9   H2   SING  N  N  36  
J0U  C9   H3   SING  N  N  37  
J0U  O1   H4   SING  N  N  38  
J0U  C8   H5   SING  N  N  39  
J0U  C8   H6   SING  N  N  40  
J0U  C8   H7   SING  N  N  41  
J0U  C6   H8   SING  N  N  42  
J0U  C5   H9   SING  N  N  43  
J0U  C5   H10  SING  N  N  44  
J0U  C4   H11  SING  N  N  45  
J0U  C3   H12  SING  N  N  46  
J0U  C3   H13  SING  N  N  47  
J0U  C3   H14  SING  N  N  48  
J0U  C1   H15  SING  N  N  49  
J0U  C1   H16  SING  N  N  50  
J0U  C10  H17  SING  N  N  51  
J0U  C10  H18  SING  N  N  52  
J0U  C13  H19  SING  N  N  53  
J0U  C15  H20  SING  N  N  54  
J0U  C15  H21  SING  N  N  55  
J0U  C15  H22  SING  N  N  56  
J0U  C18  H23  SING  N  N  57  
J0U  C20  H24  SING  N  N  58  
J0U  C21  H25  SING  N  N  59  
J0U  O4   H26  SING  N  N  60  
J0U  C23  H27  SING  N  N  61  
J0U  O5   H28  SING  N  N  62  
J0U  C25  H29  SING  N  N  63  
J0U  C25  H30  SING  N  N  64  
#   #
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
J0U  InChI             InChI                 1.03   "InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1"  
J0U  InChIKey          InChI                 1.03   LTTQKYMNTNISSZ-MWTRTKDXSA-N  
J0U  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c3ccc(O)cc3O"  
J0U  SMILES            CACTVS                3.385  "COc1cc(O)c(C[CH](CC=C(C)C)C(C)=C)c2O[CH](CC(=O)c12)c3ccc(O)cc3O"  
J0U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C"  
J0U  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=CCC(Cc1c(cc(c2c1OC(CC2=O)c3ccc(cc3O)O)OC)O)C(=C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          J0U
_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       "(2~{S})-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2~{R})-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-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
J0U  "Create component"  2021-03-17  PDBJ  
J0U  "Initial release"   2022-03-09  RCSB  
##
