data_JC6
#

_chem_comp.id                                   JC6
_chem_comp.name                                 Steviolbioside
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H50 O13"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-17
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       642.732
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JC6
_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       7ERX
_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
JC6  C1   C1   C  0  1  N  N  S  -14.341  -4.085  26.520   0.888  -0.670   0.001  C1   JC6   1  
JC6  C2   C2   C  0  1  N  N  R  -15.679  -3.615  25.951   2.327  -1.184  -0.105  C2   JC6   2  
JC6  C3   C3   C  0  1  N  N  S  -16.610  -4.826  25.897   2.310  -2.619  -0.640  C3   JC6   3  
JC6  C4   C4   C  0  1  N  N  S  -16.018  -5.880  24.975   1.449  -3.487   0.283  C4   JC6   4  
JC6  C5   C5   C  0  1  N  N  R  -14.596  -6.263  25.438   0.045  -2.884   0.374  C5   JC6   5  
JC6  C6   C6   C  0  1  N  N  N  -13.819  -7.073  24.421  -0.804  -3.711   1.342  C6   JC6   6  
JC6  CAA  C7   C  0  1  N  N  N  -11.316  -4.792  27.723   0.677   3.527   1.165  CAA  JC6   7  
JC6  CAB  C8   C  0  1  N  N  N  -11.915  -3.821  28.386  -0.337   2.699   1.095  CAB  JC6   8  
JC6  CAC  C9   C  0  1  N  N  N  -11.890  -3.582  29.879  -1.719   2.911   1.687  CAC  JC6   9  
JC6  CAD  C10  C  0  1  N  N  R  -12.647  -2.244  30.111  -2.570   1.725   1.168  CAD  JC6  10  
JC6  CAE  C11  C  0  1  N  N  N  -13.646  -2.283  28.938  -1.528   0.590   1.087  CAE  JC6  11  
JC6  CAF  C12  C  0  1  N  N  N  -13.347  -2.238  31.461  -3.654   1.371   2.165  CAF  JC6  12  
JC6  CAG  C13  C  0  1  N  N  N  -13.943  -0.888  31.821  -4.613   0.341   1.544  CAG  JC6  13  
JC6  CAH  C14  C  0  1  N  N  S  -12.847   0.177  31.855  -5.238   0.986   0.310  CAH  JC6  14  
JC6  CAI  C15  C  0  1  N  N  R  -13.167   1.492  32.644  -6.504   0.294  -0.141  CAI  JC6  15  
JC6  CAJ  C16  C  0  1  N  N  N  -13.537   1.171  34.107  -7.585   0.508   0.949  CAJ  JC6  16  
JC6  CAK  C17  C  0  1  N  N  N  -14.395   2.217  32.034  -6.337  -1.192  -0.306  CAK  JC6  17  
JC6  OAM  O1   O  0  1  N  N  N  -15.415   1.582  31.880  -7.376  -1.944  -0.702  OAM  JC6  18  
JC6  OAL  O2   O  0  1  N  N  N  -14.288   3.382  31.722  -5.268  -1.708  -0.081  OAL  JC6  19  
JC6  CAN  C18  C  0  1  N  N  N  -11.897   2.363  32.678  -7.066   0.905  -1.424  CAN  JC6  20  
JC6  CAO  C19  C  0  1  N  N  N  -11.282   2.614  31.315  -5.995   1.093  -2.490  CAO  JC6  21  
JC6  CAP  C20  C  0  1  N  N  N  -10.995   1.307  30.585  -4.846   1.938  -1.947  CAP  JC6  22  
JC6  CAQ  C21  C  0  1  N  N  S  -12.211   0.363  30.443  -4.181   1.209  -0.765  CAQ  JC6  23  
JC6  CAR  C22  C  0  1  N  N  N  -13.181   0.998  29.429  -3.579  -0.093  -1.282  CAR  JC6  24  
JC6  CAS  C23  C  0  1  N  N  R  -11.668  -1.047  29.993  -3.092   2.115  -0.200  CAS  JC6  25  
JC6  CAT  C24  C  0  1  N  N  N  -10.956  -1.073  28.622  -1.979   2.414  -1.187  CAT  JC6  26  
JC6  CAU  C25  C  0  1  N  N  N  -11.810  -1.512  27.424  -0.751   1.527  -1.058  CAU  JC6  27  
JC6  CAV  C26  C  0  1  N  N  S  -12.733  -2.691  27.759  -0.350   1.342   0.410  CAV  JC6  28  
JC6  O1   O3   O  0  1  N  N  N  -13.447  -2.996  26.567   0.892   0.648   0.552  O1   JC6  29  
JC6  O5   O4   O  0  1  N  N  N  -13.778  -5.081  25.665   0.134  -1.539   0.849  O5   JC6  30  
JC6  O6   O5   O  0  1  N  N  N  -12.432  -6.636  24.369  -2.146  -3.220   1.338  O6   JC6  31  
JC6  O4   O6   O  0  1  N  N  N  -16.880  -7.022  24.938   1.367  -4.812  -0.246  O4   JC6  32  
JC6  O3   O7   O  0  1  N  N  N  -17.892  -4.425  25.424   3.644  -3.132  -0.675  O3   JC6  33  
JC6  O2   O8   O  0  1  N  N  N  -16.251  -2.536  26.717   3.067  -0.350  -0.998  O2   JC6  34  
JC6  CBI  C27  C  0  1  N  N  S  -16.409  -1.315  26.013   4.461  -0.265  -0.693  CBI  JC6  35  
JC6  OBL  O9   O  0  1  N  N  N  -15.795  -0.204  26.679   4.634   0.377   0.572  OBL  JC6  36  
JC6  CBM  C28  C  0  1  N  N  R  -15.779   0.994  25.846   5.997   0.491   0.987  CBM  JC6  37  
JC6  CBR  C29  C  0  1  N  N  N  -15.012   2.086  26.579   6.057   1.164   2.359  CBR  JC6  38  
JC6  OBS  O10  O  0  1  N  N  N  -15.701   2.602  27.723   5.436   0.321   3.331  OBS  JC6  39  
JC6  CBN  C30  C  0  1  N  N  S  -17.211   1.390  25.481   6.769   1.334  -0.030  CBN  JC6  40  
JC6  OBO  O11  O  0  1  N  N  N  -17.149   2.450  24.531   8.144   1.403   0.352  OBO  JC6  41  
JC6  CBP  C31  C  0  1  N  N  S  -17.973   0.206  24.893   6.653   0.686  -1.413  CBP  JC6  42  
JC6  OBQ  O12  O  0  1  N  N  N  -19.343   0.542  24.679   7.310   1.505  -2.382  OBQ  JC6  43  
JC6  CBJ  C32  C  0  1  N  N  R  -17.884  -0.998  25.813   5.172   0.548  -1.778  CBJ  JC6  44  
JC6  OBK  O13  O  0  1  N  N  N  -18.598  -2.111  25.282   5.050  -0.121  -3.034  OBK  JC6  45  
JC6  H1   H1   H  0  1  N  N  N  -14.505  -4.495  27.528   0.437  -0.648  -0.991  H1   JC6  46  
JC6  H2   H2   H  0  1  N  N  N  -15.508  -3.273  24.920   2.793  -1.167   0.880  H2   JC6  47  
JC6  H3   H3   H  0  1  N  N  N  -16.696  -5.249  26.909   1.890  -2.628  -1.646  H3   JC6  48  
JC6  H4   H4   H  0  1  N  N  N  -15.940  -5.449  23.966   1.897  -3.517   1.276  H4   JC6  49  
JC6  H5   H5   H  0  1  N  N  N  -14.676  -6.843  26.369  -0.418  -2.891  -0.613  H5   JC6  50  
JC6  H6   H6   H  0  1  N  N  N  -14.276  -6.942  23.429  -0.798  -4.755   1.028  H6   JC6  51  
JC6  H7   H7   H  0  1  N  N  N  -13.853  -8.136  24.703  -0.390  -3.631   2.347  H7   JC6  52  
JC6  H8   H8   H  0  1  N  N  N  -10.729  -5.526  28.254   0.599   4.429   1.754  H8   JC6  53  
JC6  H9   H9   H  0  1  N  N  N  -11.413  -4.852  26.649   1.592   3.306   0.634  H9   JC6  54  
JC6  H10  H10  H  0  1  N  N  N  -12.396  -4.404  30.406  -1.683   2.880   2.773  H10  JC6  55  
JC6  H11  H11  H  0  1  N  N  N  -10.853  -3.501  30.236  -2.149   3.846   1.338  H11  JC6  56  
JC6  H12  H12  H  0  1  N  N  N  -14.103  -1.297  28.768  -1.240   0.264   2.098  H12  JC6  57  
JC6  H13  H13  H  0  1  N  N  N  -14.436  -3.029  29.109  -1.852  -0.266   0.513  H13  JC6  58  
JC6  H14  H14  H  0  1  N  N  N  -14.156  -2.982  31.438  -3.201   0.950   3.062  H14  JC6  59  
JC6  H15  H15  H  0  1  N  N  N  -12.616  -2.515  32.235  -4.212   2.271   2.427  H15  JC6  60  
JC6  H16  H16  H  0  1  N  N  N  -14.697  -0.611  31.069  -4.059  -0.554   1.282  H16  JC6  61  
JC6  H17  H17  H  0  1  N  N  N  -14.419  -0.952  32.811  -5.377   0.093   2.278  H17  JC6  62  
JC6  H18  H18  H  0  1  N  N  N  -12.043  -0.289  32.443  -5.549   2.012   0.640  H18  JC6  63  
JC6  H19  H19  H  0  1  N  N  N  -13.758   2.106  34.643  -7.766   1.576   1.076  H19  JC6  64  
JC6  H20  H20  H  0  1  N  N  N  -14.423   0.519  34.126  -8.509   0.017   0.645  H20  JC6  65  
JC6  H21  H21  H  0  1  N  N  N  -12.694   0.659  34.594  -7.240   0.083   1.891  H21  JC6  66  
JC6  H22  H22  H  0  1  N  N  N  -16.079   2.138  31.490  -7.220  -2.894  -0.793  H22  JC6  67  
JC6  H23  H23  H  0  1  N  N  N  -11.149   1.858  33.307  -7.851   0.248  -1.814  H23  JC6  68  
JC6  H24  H24  H  0  1  N  N  N  -12.156   3.334  33.124  -7.520   1.873  -1.190  H24  JC6  69  
JC6  H25  H25  H  0  1  N  N  N  -10.340   3.166  31.444  -5.641   0.133  -2.852  H25  JC6  70  
JC6  H26  H26  H  0  1  N  N  N  -11.980   3.215  30.713  -6.441   1.624  -3.345  H26  JC6  71  
JC6  H27  H27  H  0  1  N  N  N  -10.209   0.772  31.138  -4.108   2.100  -2.731  H27  JC6  72  
JC6  H28  H28  H  0  1  N  N  N  -10.632   1.551  29.576  -5.229   2.897  -1.599  H28  JC6  73  
JC6  H29  H29  H  0  1  N  N  N  -13.518   1.975  29.806  -2.766   0.132  -1.972  H29  JC6  74  
JC6  H30  H30  H  0  1  N  N  N  -12.667   1.134  28.466  -3.195  -0.673  -0.443  H30  JC6  75  
JC6  H31  H31  H  0  1  N  N  N  -14.050   0.338  29.291  -4.347  -0.668  -1.800  H31  JC6  76  
JC6  H32  H32  H  0  1  N  N  N  -10.873  -1.272  30.719  -3.605   3.102  -0.048  H32  JC6  77  
JC6  H33  H33  H  0  1  N  N  N  -10.104  -1.765  28.699  -2.367   2.336  -2.206  H33  JC6  78  
JC6  H34  H34  H  0  1  N  N  N  -10.586  -0.058  28.416  -1.666   3.458  -1.046  H34  JC6  79  
JC6  H35  H35  H  0  1  N  N  N  -11.140  -1.811  26.604  -0.939   0.554  -1.511  H35  JC6  80  
JC6  H36  H36  H  0  1  N  N  N  -12.428  -0.661  27.101   0.083   1.993  -1.596  H36  JC6  81  
JC6  H37  H37  H  0  1  N  N  N  -11.960  -7.154  23.727  -2.741  -3.699   1.930  H37  JC6  82  
JC6  H38  H38  H  0  1  N  N  N  -17.746  -6.757  24.650   0.832  -5.415   0.287  H38  JC6  83  
JC6  H39  H39  H  0  1  N  N  N  -18.253  -3.767  26.006   3.708  -4.038  -1.004  H39  JC6  84  
JC6  H40  H40  H  0  1  N  N  N  -15.956  -1.420  25.016   4.886  -1.268  -0.653  H40  JC6  85  
JC6  H41  H41  H  0  1  N  N  N  -15.242   0.770  24.913   6.442  -0.502   1.049  H41  JC6  86  
JC6  H42  H42  H  0  1  N  N  N  -14.049   1.671  26.911   7.098   1.331   2.636  H42  JC6  87  
JC6  H43  H43  H  0  1  N  N  N  -14.832   2.915  25.878   5.534   2.119   2.319  H43  JC6  88  
JC6  H44  H44  H  0  1  N  N  N  -15.173   3.276  28.134   5.438   0.686   4.227  H44  JC6  89  
JC6  H45  H45  H  0  1  N  N  N  -17.728   1.727  26.392   6.350   2.340  -0.063  H45  JC6  90  
JC6  H46  H46  H  0  1  N  N  N  -16.673   3.183  24.904   8.695   1.923  -0.249  H46  JC6  91  
JC6  H47  H47  H  0  1  N  N  N  -17.506  -0.059  23.933   7.117  -0.301  -1.393  H47  JC6  92  
JC6  H48  H48  H  0  1  N  N  N  -19.800  -0.206  24.313   7.276   1.154  -3.283  H48  JC6  93  
JC6  H49  H49  H  0  1  N  N  N  -18.311  -0.719  26.788   4.720   1.538  -1.846  H49  JC6  94  
JC6  H50  H50  H  0  1  N  N  N  -18.525  -2.848  25.877   4.136  -0.243  -3.328  H50  JC6  95  
#   #
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
JC6  O6   C6   SING  N  N    1  
JC6  C6   C5   SING  N  N    2  
JC6  OBO  CBN  SING  N  N    3  
JC6  OBQ  CBP  SING  N  N    4  
JC6  CBP  CBN  SING  N  N    5  
JC6  CBP  CBJ  SING  N  N    6  
JC6  O4   C4   SING  N  N    7  
JC6  C4   C5   SING  N  N    8  
JC6  C4   C3   SING  N  N    9  
JC6  OBK  CBJ  SING  N  N   10  
JC6  O3   C3   SING  N  N   11  
JC6  C5   O5   SING  N  N   12  
JC6  CBN  CBM  SING  N  N   13  
JC6  O5   C1   SING  N  N   14  
JC6  CBJ  CBI  SING  N  N   15  
JC6  CBM  CBR  SING  N  N   16  
JC6  CBM  OBL  SING  N  N   17  
JC6  C3   C2   SING  N  N   18  
JC6  C2   C1   SING  N  N   19  
JC6  C2   O2   SING  N  N   20  
JC6  CBI  OBL  SING  N  N   21  
JC6  CBI  O2   SING  N  N   22  
JC6  C1   O1   SING  N  N   23  
JC6  O1   CAV  SING  N  N   24  
JC6  CBR  OBS  SING  N  N   25  
JC6  CAU  CAV  SING  N  N   26  
JC6  CAU  CAT  SING  N  N   27  
JC6  CAA  CAB  DOUB  N  N   28  
JC6  CAV  CAB  SING  N  N   29  
JC6  CAV  CAE  SING  N  N   30  
JC6  CAB  CAC  SING  N  N   31  
JC6  CAT  CAS  SING  N  N   32  
JC6  CAE  CAD  SING  N  N   33  
JC6  CAR  CAQ  SING  N  N   34  
JC6  CAC  CAD  SING  N  N   35  
JC6  CAS  CAD  SING  N  N   36  
JC6  CAS  CAQ  SING  N  N   37  
JC6  CAD  CAF  SING  N  N   38  
JC6  CAQ  CAP  SING  N  N   39  
JC6  CAQ  CAH  SING  N  N   40  
JC6  CAP  CAO  SING  N  N   41  
JC6  CAO  CAN  SING  N  N   42  
JC6  CAF  CAG  SING  N  N   43  
JC6  OAL  CAK  DOUB  N  N   44  
JC6  CAG  CAH  SING  N  N   45  
JC6  CAH  CAI  SING  N  N   46  
JC6  OAM  CAK  SING  N  N   47  
JC6  CAK  CAI  SING  N  N   48  
JC6  CAI  CAN  SING  N  N   49  
JC6  CAI  CAJ  SING  N  N   50  
JC6  C1   H1   SING  N  N   51  
JC6  C2   H2   SING  N  N   52  
JC6  C3   H3   SING  N  N   53  
JC6  C4   H4   SING  N  N   54  
JC6  C5   H5   SING  N  N   55  
JC6  C6   H6   SING  N  N   56  
JC6  C6   H7   SING  N  N   57  
JC6  CAA  H8   SING  N  N   58  
JC6  CAA  H9   SING  N  N   59  
JC6  CAC  H10  SING  N  N   60  
JC6  CAC  H11  SING  N  N   61  
JC6  CAE  H12  SING  N  N   62  
JC6  CAE  H13  SING  N  N   63  
JC6  CAF  H14  SING  N  N   64  
JC6  CAF  H15  SING  N  N   65  
JC6  CAG  H16  SING  N  N   66  
JC6  CAG  H17  SING  N  N   67  
JC6  CAH  H18  SING  N  N   68  
JC6  CAJ  H19  SING  N  N   69  
JC6  CAJ  H20  SING  N  N   70  
JC6  CAJ  H21  SING  N  N   71  
JC6  OAM  H22  SING  N  N   72  
JC6  CAN  H23  SING  N  N   73  
JC6  CAN  H24  SING  N  N   74  
JC6  CAO  H25  SING  N  N   75  
JC6  CAO  H26  SING  N  N   76  
JC6  CAP  H27  SING  N  N   77  
JC6  CAP  H28  SING  N  N   78  
JC6  CAR  H29  SING  N  N   79  
JC6  CAR  H30  SING  N  N   80  
JC6  CAR  H31  SING  N  N   81  
JC6  CAS  H32  SING  N  N   82  
JC6  CAT  H33  SING  N  N   83  
JC6  CAT  H34  SING  N  N   84  
JC6  CAU  H35  SING  N  N   85  
JC6  CAU  H36  SING  N  N   86  
JC6  O6   H37  SING  N  N   87  
JC6  O4   H38  SING  N  N   88  
JC6  O3   H39  SING  N  N   89  
JC6  CBI  H40  SING  N  N   90  
JC6  CBM  H41  SING  N  N   91  
JC6  CBR  H42  SING  N  N   92  
JC6  CBR  H43  SING  N  N   93  
JC6  OBS  H44  SING  N  N   94  
JC6  CBN  H45  SING  N  N   95  
JC6  OBO  H46  SING  N  N   96  
JC6  CBP  H47  SING  N  N   97  
JC6  OBQ  H48  SING  N  N   98  
JC6  CBJ  H49  SING  N  N   99  
JC6  OBK  H50  SING  N  N  100  
#   #
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
JC6  InChI             InChI                 1.03   "InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1"  
JC6  InChIKey          InChI                 1.03   OMHUCGDTACNQEX-OSHKXICASA-N  
JC6  SMILES_CANONICAL  CACTVS                3.385  "C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O"  
JC6  SMILES            CACTVS                3.385  "C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C(O)=O"  
JC6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O"  
JC6  SMILES            "OpenEye OEToolkits"  2.0.7  "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JC6  "Create component"  2021-05-17  PDBJ  
JC6  "Initial release"   2021-12-08  RCSB  
##
