data_LVQ
#

_chem_comp.id                                   LVQ
_chem_comp.name                                 "octa-anionic calixarene"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H37 As Na O25 S4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   4
_chem_comp.pdbx_initial_date                    2019-09-17
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       1119.857
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVQ
_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       6SUV
_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
LVQ  O26  O1   O    0  1  N  N  N   -8.487   -2.155   1.963   -8.487   -2.155   1.963  O26  LVQ    1  
LVQ  S3   S1   S    0  1  N  N  N   -9.876   -2.564   1.783   -9.876   -2.564   1.783  S3   LVQ    2  
LVQ  O25  O2   O    0  1  N  N  N  -10.113   -2.517   0.335  -10.113   -2.517   0.335  O25  LVQ    3  
LVQ  O24  O3   O    0  1  N  N  N  -10.799   -1.688   2.473  -10.799   -1.688   2.473  O24  LVQ    4  
LVQ  C26  C1   C    0  1  Y  N  N  -10.296   -4.190   2.407  -10.296   -4.190   2.407  C26  LVQ    5  
LVQ  C27  C2   C    0  1  Y  N  N   -9.858   -4.553   3.673   -9.858   -4.553   3.673  C27  LVQ    6  
LVQ  C22  C3   C    0  1  Y  N  N  -10.171   -5.786   4.216  -10.171   -5.786   4.216  C22  LVQ    7  
LVQ  C21  C4   C    0  1  N  N  N   -9.524   -6.090   5.607   -9.524   -6.090   5.607  C21  LVQ    8  
LVQ  C23  C5   C    0  1  Y  N  N  -10.980   -6.657   3.410  -10.980   -6.657   3.410  C23  LVQ    9  
LVQ  O21  O4   O    1  1  N  N  N  -11.357   -7.894   3.950  -11.357   -7.894   3.950  O21  LVQ   10  
LVQ  C28  C6   C    0  1  N  N  N  -12.643   -7.819   4.625  -12.643   -7.819   4.625  C28  LVQ   11  
LVQ  C29  C7   C    0  1  N  N  N  -12.590   -8.950   5.594  -12.590   -8.950   5.594  C29  LVQ   12  
LVQ  O22  O5   O    0  1  N  N  N  -13.523   -9.144   6.407  -13.523   -9.144   6.407  O22  LVQ   13  
LVQ  O23  O6   O    0  1  N  N  N  -11.546   -9.633   5.509  -11.546   -9.633   5.509  O23  LVQ   14  
LVQ  NA   NA1  NA   0  0  N  N  N   -9.856   -9.660   3.554   -9.856   -9.660   3.554  NA   LVQ   15  
LVQ  O32  O7   O    1  1  N  N  N   -9.026  -11.212   5.063   -9.026  -11.212   5.063  O32  LVQ   16  
LVQ  C39  C8   C    0  1  N  N  N   -8.630  -10.861   6.210   -8.630  -10.861   6.210  C39  LVQ   17  
LVQ  O33  O8   O    0  1  N  N  N   -8.612  -11.703   7.181   -8.612  -11.703   7.181  O33  LVQ   18  
LVQ  AS   AS1  AS  -1  0  N  N  N   -8.732  -13.666   6.948   -8.732  -13.666   6.948  AS   LVQ   19  
LVQ  C2   C9   C    0  1  N  N  N  -10.097  -14.095   5.601  -10.097  -14.095   5.601  C2   LVQ   20  
LVQ  C1   C10  C    0  1  N  N  N   -7.023  -14.452   6.382   -7.023  -14.452   6.382  C1   LVQ   21  
LVQ  O1   O9   O    0  1  N  N  N   -9.119  -14.464   8.456   -9.119  -14.464   8.456  O1   LVQ   22  
LVQ  C38  C11  C    0  1  N  N  N   -8.171   -9.381   6.353   -8.171   -9.381   6.353  C38  LVQ   23  
LVQ  O12  O10  O    0  1  N  N  N  -11.280  -11.427   3.062  -11.280  -11.427   3.062  O12  LVQ   24  
LVQ  C19  C12  C    0  1  N  N  N  -11.771  -11.583   1.916  -11.771  -11.583   1.916  C19  LVQ   25  
LVQ  O13  O11  O    0  1  N  N  N  -12.504  -12.578   1.620  -12.504  -12.578   1.620  O13  LVQ   26  
LVQ  C18  C13  C    0  1  N  N  N  -11.498  -10.536   0.851  -11.498  -10.536   0.851  C18  LVQ   27  
LVQ  O01  O12  O    1  1  N  N  N   -7.938  -10.642   2.674   -7.938  -10.642   2.674  O01  LVQ   28  
LVQ  C08  C14  C    0  1  N  N  N   -7.714  -12.070   2.830   -7.714  -12.070   2.830  C08  LVQ   29  
LVQ  C09  C15  C    0  1  N  N  N   -6.420  -12.718   2.382   -6.420  -12.718   2.382  C09  LVQ   30  
LVQ  O02  O13  O    0  1  N  N  N   -6.492  -13.911   1.945   -6.492  -13.911   1.945  O02  LVQ   31  
LVQ  O03  O14  O    0  1  N  N  N   -5.356  -12.054   2.502   -5.356  -12.054   2.502  O03  LVQ   32  
LVQ  C03  C16  C    0  1  Y  N  N   -6.999   -9.869   1.930   -6.999   -9.869   1.930  C03  LVQ   33  
LVQ  C04  C17  C    0  1  Y  N  N   -5.912   -9.279   2.617   -5.912   -9.279   2.617  C04  LVQ   34  
LVQ  C31  C18  C    0  1  N  N  N   -5.706   -9.282   4.158   -5.706   -9.282   4.158  C31  LVQ   35  
LVQ  O31  O15  O    1  1  N  N  N   -8.376   -8.708   5.065   -8.376   -8.708   5.065  O31  LVQ   36  
LVQ  C33  C19  C    0  1  Y  N  N   -7.548   -7.614   4.892   -7.548   -7.614   4.892  C33  LVQ   37  
LVQ  C32  C20  C    0  1  Y  N  N   -6.200   -7.869   4.577   -6.200   -7.869   4.577  C32  LVQ   38  
LVQ  C37  C21  C    0  1  Y  N  N   -5.308   -6.772   4.558   -5.308   -6.772   4.558  C37  LVQ   39  
LVQ  C34  C22  C    0  1  Y  N  N   -8.011   -6.351   5.268   -8.011   -6.351   5.268  C34  LVQ   40  
LVQ  C35  C23  C    0  1  Y  N  N   -7.063   -5.304   5.231   -7.063   -5.304   5.231  C35  LVQ   41  
LVQ  C36  C24  C    0  1  Y  N  N   -5.711   -5.461   4.881   -5.711   -5.461   4.881  C36  LVQ   42  
LVQ  S4   S2   S    0  1  N  N  N   -4.498   -4.078   4.876   -4.498   -4.078   4.876  S4   LVQ   43  
LVQ  O35  O16  O    0  1  N  N  N   -3.770   -3.982   3.603   -3.770   -3.982   3.603  O35  LVQ   44  
LVQ  O34  O17  O    0  1  N  N  N   -5.211   -2.900   5.316   -5.211   -2.900   5.316  O34  LVQ   45  
LVQ  O36  O18  O    0  1  N  N  N   -3.450   -4.244   5.873   -3.450   -4.244   5.873  O36  LVQ   46  
LVQ  C25  C25  C    0  1  Y  N  N  -11.100   -5.064   1.639  -11.100   -5.064   1.639  C25  LVQ   47  
LVQ  C24  C26  C    0  1  Y  N  N  -11.490   -6.323   2.107  -11.490   -6.323   2.107  C24  LVQ   48  
LVQ  C11  C27  C    0  1  N  N  N  -12.331   -7.246   1.141  -12.331   -7.246   1.141  C11  LVQ   49  
LVQ  C12  C28  C    0  1  Y  N  N  -11.268   -7.681   0.078  -11.268   -7.681   0.078  C12  LVQ   50  
LVQ  C13  C29  C    0  1  Y  N  N  -10.330   -8.723   0.324  -10.330   -8.723   0.324  C13  LVQ   51  
LVQ  O11  O19  O    1  1  N  N  N  -10.685   -9.470   1.413  -10.685   -9.470   1.413  O11  LVQ   52  
LVQ  C17  C30  C    0  1  Y  N  N  -11.079   -6.987  -1.128  -11.079   -6.987  -1.128  C17  LVQ   53  
LVQ  C16  C31  C    0  1  Y  N  N  -10.055   -7.377  -2.018  -10.055   -7.377  -2.018  C16  LVQ   54  
LVQ  S2   S3   S    0  1  N  N  N   -9.828   -6.505  -3.544   -9.828   -6.505  -3.544  S2   LVQ   55  
LVQ  O14  O20  O    0  1  N  N  N   -8.430   -6.606  -3.955   -8.430   -6.606  -3.955  O14  LVQ   56  
LVQ  O15  O21  O    0  1  N  N  N  -10.663   -7.063  -4.558  -10.663   -7.063  -4.558  O15  LVQ   57  
LVQ  O16  O22  O    0  1  N  N  N  -10.122   -5.109  -3.245  -10.122   -5.109  -3.245  O16  LVQ   58  
LVQ  C15  C32  C    0  1  Y  N  N   -9.191   -8.439  -1.742   -9.191   -8.439  -1.742  C15  LVQ   59  
LVQ  C14  C33  C    0  1  Y  N  N   -9.310   -9.183  -0.579   -9.310   -9.183  -0.579  C14  LVQ   60  
LVQ  C01  C34  C    0  1  N  N  N   -8.298  -10.350  -0.323   -8.298  -10.350  -0.323  C01  LVQ   61  
LVQ  C02  C35  C    0  1  Y  N  N   -7.113   -9.778   0.500   -7.113   -9.778   0.500  C02  LVQ   62  
LVQ  C07  C36  C    0  1  Y  N  N   -6.129   -9.060  -0.203   -6.129   -9.060  -0.203  C07  LVQ   63  
LVQ  C06  C37  C    0  1  Y  N  N   -5.056   -8.444   0.453   -5.056   -8.444   0.453  C06  LVQ   64  
LVQ  C05  C38  C    0  1  Y  N  N   -4.975   -8.580   1.841   -4.975   -8.580   1.841  C05  LVQ   65  
LVQ  S1   S4   S    0  1  N  N  N   -3.774   -7.552  -0.431   -3.774   -7.552  -0.431  S1   LVQ   66  
LVQ  O06  O23  O    0  1  N  N  N   -3.699   -6.157  -0.076   -3.699   -6.157  -0.076  O06  LVQ   67  
LVQ  O05  O24  O    0  1  N  N  N   -2.481   -8.155  -0.197   -2.481   -8.155  -0.197  O05  LVQ   68  
LVQ  O04  O25  O    0  1  N  N  N   -3.971   -7.663  -1.878   -3.971   -7.663  -1.878  O04  LVQ   69  
LVQ  H1   H1   H    0  1  N  N  N   -9.261   -3.859   4.246   -9.261   -3.859   4.246  H1   LVQ   70  
LVQ  H2   H2   H    0  1  N  N  N   -9.631   -5.231   6.285   -9.631   -5.231   6.285  H2   LVQ   71  
LVQ  H3   H3   H    0  1  N  N  N   -9.982   -6.979   6.066   -9.982   -6.979   6.066  H3   LVQ   72  
LVQ  H4   H4   H    0  1  N  N  N  -12.758   -6.858   5.148  -12.758   -6.858   5.148  H4   LVQ   73  
LVQ  H5   H5   H    0  1  N  N  N  -13.470   -7.950   3.912  -13.470   -7.950   3.912  H5   LVQ   74  
LVQ  H6   H6   H    0  1  N  N  N  -11.567  -10.326   6.158  -11.567  -10.326   6.158  H6   LVQ   75  
LVQ  H8   H8   H    0  1  N  N  N  -10.159  -15.186   5.476  -10.159  -15.186   5.476  H8   LVQ   76  
LVQ  H9   H9   H    0  1  N  N  N  -11.072  -13.708   5.931  -11.072  -13.708   5.931  H9   LVQ   77  
LVQ  H10  H10  H    0  1  N  N  N   -9.824  -13.631   4.642   -9.824  -13.631   4.642  H10  LVQ   78  
LVQ  H11  H11  H    0  1  N  N  N   -7.139  -15.540   6.266   -7.140  -15.540   6.266  H11  LVQ   79  
LVQ  H12  H12  H    0  1  N  N  N   -6.717  -14.012   5.421   -6.717  -14.012   5.421  H12  LVQ   80  
LVQ  H13  H13  H    0  1  N  N  N   -6.255  -14.244   7.141   -6.255  -14.244   7.141  H13  LVQ   81  
LVQ  H14  H14  H    0  1  N  N  N   -9.170  -15.402   8.314   -9.170  -15.402   8.314  H14  LVQ   82  
LVQ  H15  H15  H    0  1  N  N  N   -8.765   -8.881   7.132   -8.765   -8.881   7.132  H15  LVQ   83  
LVQ  H16  H16  H    0  1  N  N  N   -7.106   -9.347   6.625   -7.106   -9.347   6.625  H16  LVQ   84  
LVQ  H17  H17  H    0  1  N  N  N  -10.962  -11.000   0.010  -10.962  -11.000   0.010  H17  LVQ   85  
LVQ  H18  H18  H    0  1  N  N  N  -12.451  -10.120   0.494  -12.451  -10.120   0.494  H18  LVQ   86  
LVQ  H19  H19  H    0  1  N  N  N   -7.814  -12.285   3.904   -7.814  -12.285   3.904  H19  LVQ   87  
LVQ  H20  H20  H    0  1  N  N  N   -8.521  -12.574   2.278   -8.521  -12.574   2.278  H20  LVQ   88  
LVQ  H21  H21  H    0  1  N  N  N   -4.619  -12.581   2.216   -4.619  -12.581   2.216  H21  LVQ   89  
LVQ  H22  H22  H    0  1  N  N  N   -6.307  -10.069   4.636   -6.307  -10.069   4.636  H22  LVQ   90  
LVQ  H23  H23  H    0  1  N  N  N   -4.646   -9.423   4.415   -4.646   -9.423   4.415  H23  LVQ   91  
LVQ  H24  H24  H    0  1  N  N  N   -4.278   -6.946   4.285   -4.278   -6.946   4.285  H24  LVQ   92  
LVQ  H25  H25  H    0  1  N  N  N   -7.402   -4.312   5.490   -7.402   -4.312   5.490  H25  LVQ   93  
LVQ  H26  H26  H    0  1  N  N  N  -11.424   -4.749   0.658  -11.424   -4.749   0.658  H26  LVQ   94  
LVQ  H27  H27  H    0  1  N  N  N  -12.737   -8.117   1.677  -12.737   -8.117   1.677  H27  LVQ   95  
LVQ  H28  H28  H    0  1  N  N  N  -13.155   -6.686   0.674  -13.155   -6.686   0.674  H28  LVQ   96  
LVQ  H29  H29  H    0  1  N  N  N  -11.719   -6.153  -1.375  -11.719   -6.153  -1.375  H29  LVQ   97  
LVQ  H30  H30  H    0  1  N  N  N   -8.414   -8.686  -2.450   -8.414   -8.686  -2.450  H30  LVQ   98  
LVQ  H31  H31  H    0  1  N  N  N   -8.791  -11.156   0.241   -8.791  -11.156   0.241  H31  LVQ   99  
LVQ  H32  H32  H    0  1  N  N  N   -7.932  -10.745  -1.282   -7.931  -10.745  -1.282  H32  LVQ  100  
LVQ  H33  H33  H    0  1  N  N  N   -6.203   -8.982  -1.278   -6.203   -8.982  -1.278  H33  LVQ  101  
LVQ  H34  H34  H    0  1  N  N  N   -4.140   -8.119   2.348   -4.140   -8.119   2.348  H34  LVQ  102  
LVQ  H35  H35  H    0  1  N  N  N  -11.367   -1.264   1.840  -11.367   -1.264   1.840  H35  LVQ  103  
LVQ  H37  H37  H    0  1  N  N  N   -3.518   -3.554   6.522   -3.518   -3.554   6.522  H37  LVQ  104  
LVQ  H38  H38  H    0  1  N  N  N   -9.343   -4.584  -3.384   -9.343   -4.584  -3.384  H38  LVQ  105  
LVQ  H39  H39  H    0  1  N  N  N   -3.218   -8.090  -2.269   -3.218   -8.090  -2.269  H39  LVQ  106  
#   #
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
LVQ  O26  S3   DOUB  N  N    1  
LVQ  S3   O25  DOUB  N  N    2  
LVQ  S3   O24  SING  N  N    3  
LVQ  S3   C26  SING  N  N    4  
LVQ  C26  C27  DOUB  Y  N    5  
LVQ  C26  C25  SING  Y  N    6  
LVQ  C27  C22  SING  Y  N    7  
LVQ  C22  C21  SING  N  N    8  
LVQ  C22  C23  DOUB  Y  N    9  
LVQ  C21  C34  SING  N  N   10  
LVQ  C23  O21  SING  N  N   11  
LVQ  C23  C24  SING  Y  N   12  
LVQ  O21  C28  SING  N  N   13  
LVQ  O21  NA   SING  N  N   14  
LVQ  C28  C29  SING  N  N   15  
LVQ  C29  O22  DOUB  N  N   16  
LVQ  C29  O23  SING  N  N   17  
LVQ  NA   O32  SING  N  N   18  
LVQ  NA   O12  SING  N  N   19  
LVQ  NA   O01  SING  N  N   20  
LVQ  NA   O31  SING  N  N   21  
LVQ  NA   O11  SING  N  N   22  
LVQ  O32  C39  DOUB  N  N   23  
LVQ  C39  O33  SING  N  N   24  
LVQ  C39  C38  SING  N  N   25  
LVQ  O33  AS   SING  N  N   26  
LVQ  AS   C2   SING  N  N   27  
LVQ  AS   C1   SING  N  N   28  
LVQ  AS   O1   SING  N  N   29  
LVQ  C38  O31  SING  N  N   30  
LVQ  O12  C19  SING  N  N   31  
LVQ  C19  O13  DOUB  N  N   32  
LVQ  C19  C18  SING  N  N   33  
LVQ  C18  O11  SING  N  N   34  
LVQ  O01  C08  SING  N  N   35  
LVQ  O01  C03  SING  N  N   36  
LVQ  C08  C09  SING  N  N   37  
LVQ  C09  O02  DOUB  N  N   38  
LVQ  C09  O03  SING  N  N   39  
LVQ  C03  C04  DOUB  Y  N   40  
LVQ  C03  C02  SING  Y  N   41  
LVQ  C04  C31  SING  N  N   42  
LVQ  C04  C05  SING  Y  N   43  
LVQ  C31  C32  SING  N  N   44  
LVQ  O31  C33  SING  N  N   45  
LVQ  C33  C32  DOUB  Y  N   46  
LVQ  C33  C34  SING  Y  N   47  
LVQ  C32  C37  SING  Y  N   48  
LVQ  C37  C36  DOUB  Y  N   49  
LVQ  C34  C35  DOUB  Y  N   50  
LVQ  C35  C36  SING  Y  N   51  
LVQ  C36  S4   SING  N  N   52  
LVQ  S4   O35  DOUB  N  N   53  
LVQ  S4   O34  DOUB  N  N   54  
LVQ  S4   O36  SING  N  N   55  
LVQ  C25  C24  DOUB  Y  N   56  
LVQ  C24  C11  SING  N  N   57  
LVQ  C11  C12  SING  N  N   58  
LVQ  C12  C13  DOUB  Y  N   59  
LVQ  C12  C17  SING  Y  N   60  
LVQ  C13  O11  SING  N  N   61  
LVQ  C13  C14  SING  Y  N   62  
LVQ  C17  C16  DOUB  Y  N   63  
LVQ  C16  S2   SING  N  N   64  
LVQ  C16  C15  SING  Y  N   65  
LVQ  S2   O14  DOUB  N  N   66  
LVQ  S2   O15  DOUB  N  N   67  
LVQ  S2   O16  SING  N  N   68  
LVQ  C15  C14  DOUB  Y  N   69  
LVQ  C14  C01  SING  N  N   70  
LVQ  C01  C02  SING  N  N   71  
LVQ  C02  C07  DOUB  Y  N   72  
LVQ  C07  C06  SING  Y  N   73  
LVQ  C06  C05  DOUB  Y  N   74  
LVQ  C06  S1   SING  N  N   75  
LVQ  S1   O06  DOUB  N  N   76  
LVQ  S1   O05  DOUB  N  N   77  
LVQ  S1   O04  SING  N  N   78  
LVQ  C27  H1   SING  N  N   79  
LVQ  C21  H2   SING  N  N   80  
LVQ  C21  H3   SING  N  N   81  
LVQ  C28  H4   SING  N  N   82  
LVQ  C28  H5   SING  N  N   83  
LVQ  O23  H6   SING  N  N   84  
LVQ  C2   H8   SING  N  N   85  
LVQ  C2   H9   SING  N  N   86  
LVQ  C2   H10  SING  N  N   87  
LVQ  C1   H11  SING  N  N   88  
LVQ  C1   H12  SING  N  N   89  
LVQ  C1   H13  SING  N  N   90  
LVQ  O1   H14  SING  N  N   91  
LVQ  C38  H15  SING  N  N   92  
LVQ  C38  H16  SING  N  N   93  
LVQ  C18  H17  SING  N  N   94  
LVQ  C18  H18  SING  N  N   95  
LVQ  C08  H19  SING  N  N   96  
LVQ  C08  H20  SING  N  N   97  
LVQ  O03  H21  SING  N  N   98  
LVQ  C31  H22  SING  N  N   99  
LVQ  C31  H23  SING  N  N  100  
LVQ  C37  H24  SING  N  N  101  
LVQ  C35  H25  SING  N  N  102  
LVQ  C25  H26  SING  N  N  103  
LVQ  C11  H27  SING  N  N  104  
LVQ  C11  H28  SING  N  N  105  
LVQ  C17  H29  SING  N  N  106  
LVQ  C15  H30  SING  N  N  107  
LVQ  C01  H31  SING  N  N  108  
LVQ  C01  H32  SING  N  N  109  
LVQ  C07  H33  SING  N  N  110  
LVQ  C05  H34  SING  N  N  111  
LVQ  O24  H35  SING  N  N  112  
LVQ  O36  H37  SING  N  N  113  
LVQ  O16  H38  SING  N  N  114  
LVQ  O04  H39  SING  N  N  115  
#   #
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
LVQ  InChI             InChI                 1.03   "InChI=1S/C38H38AsO25S4.Na/c1-39(2,47)64-34(46)18-63-38-25-5-23-11-28(66(51,52)53)9-21(36(23)61-16-32(42)43)3-19-7-27(65(48,49)50)8-20(35(19)60-15-31(40)41)4-22-10-29(67(54,55)56)12-24(37(22)62-17-33(44)45)6-26(38)14-30(13-25)68(57,58)59;/h7-14,47H,3-6,15-18H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);/q-1;+6/p-1"  
LVQ  InChIKey          InChI                 1.03   DWJVHZAMZXSDQE-UHFFFAOYSA-M  
LVQ  SMILES_CANONICAL  CACTVS                3.385  "C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7Cc8cc(cc(Cc9cc(cc(Cc%10cc(cc(Cc6cc(c7)[S](O)(=O)=O)c%10[O+]3CC(O)=O)[S](O)(=O)=O)c9[O+]4C1)[S](O)(=O)=O)c8[O+]5CC(O)=O)[S](O)(=O)=O"  
LVQ  SMILES            CACTVS                3.385  "C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7Cc8cc(cc(Cc9cc(cc(Cc%10cc(cc(Cc6cc(c7)[S](O)(=O)=O)c%10[O+]3CC(O)=O)[S](O)(=O)=O)c9[O+]4C1)[S](O)(=O)=O)c8[O+]5CC(O)=O)[S](O)(=O)=O"  
LVQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7cc(cc6Cc8cc(cc(c8[O+]3CC(=O)O)Cc9cc(cc(c9[O+]4C1)Cc1cc(cc(c1[O+]5CC(=O)O)C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O"  
LVQ  SMILES            "OpenEye OEToolkits"  2.0.7  "C[As-](C)(O)OC1=[O+][Na]2345OC(=O)C[O+]2c6c7cc(cc6Cc8cc(cc(c8[O+]3CC(=O)O)Cc9cc(cc(c9[O+]4C1)Cc1cc(cc(c1[O+]5CC(=O)O)C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=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
LVQ  "Create component"    2019-09-17  PDBE  
LVQ  "Other modification"  2020-02-14  RCSB  
LVQ  "Initial release"     2020-07-22  RCSB  
##
