data_LVT
#

_chem_comp.id                                   LVT
_chem_comp.name                                 "octa-anionic calix[4]arene"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H32 O24 S4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-17
_chem_comp.pdbx_modified_date                   2020-01-10
_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                       976.885
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVT
_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       6SUY
_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
LVT  C1   C1   C  0  1  N  N  N  -42.772  16.349   -6.986   0.478   3.906  -0.477  C1   LVT   1  
LVT  C2   C2   C  0  1  Y  N  N  -43.151   9.155   -4.707   3.412  -2.991   1.170  C2   LVT   2  
LVT  C3   C3   C  0  1  Y  N  N  -43.555   9.710   -3.482   2.475  -3.644   0.393  C3   LVT   3  
LVT  C4   C4   C  0  1  Y  N  N  -43.001  10.900   -2.993   1.194  -3.131   0.268  C4   LVT   4  
LVT  C5   C5   C  0  1  Y  N  N  -42.036  11.570   -3.773   0.854  -1.959   0.925  C5   LVT   5  
LVT  C6   C6   C  0  1  Y  N  N  -41.577  11.014   -4.989   1.795  -1.309   1.711  C6   LVT   6  
LVT  O1   O1   O  0  1  N  N  N  -43.405  14.402   -1.770   0.178  -1.450  -2.062  O1   LVT   7  
LVT  C7   C7   C  0  1  Y  N  N  -42.145   9.808   -5.441   3.071  -1.821   1.826  C7   LVT   8  
LVT  C10  C8   C  0  1  Y  N  N  -43.016  14.317   -8.490   2.791   3.409   0.344  C10  LVT   9  
LVT  C11  C9   C  0  1  Y  N  N  -42.793  12.970   -8.827   3.688   2.631   1.055  C11  LVT  10  
LVT  C12  C10  C  0  1  Y  N  N  -41.978  12.188   -7.993   3.246   1.507   1.729  C12  LVT  11  
LVT  C13  C11  C  0  1  Y  N  N  -41.409  12.705   -6.811   1.911   1.160   1.693  C13  LVT  12  
LVT  O3   O2   O  0  1  N  N  N  -48.547  10.512   -2.719  -4.584  -4.081   1.377  O3   LVT  13  
LVT  C21  C12  C  0  1  N  N  N  -38.691  15.568   -4.843  -2.469   1.308   1.934  C21  LVT  14  
LVT  C14  C13  C  0  1  Y  N  N  -41.663  14.060   -6.474   1.010   1.935   0.978  C14  LVT  15  
LVT  O2   O3   O  0  1  N  N  N  -49.054  12.349   -4.176  -5.735  -2.091   0.396  O2   LVT  16  
LVT  C16  C14  C  0  1  N  N  N  -40.592  11.759   -5.904   1.421  -0.050   2.446  C16  LVT  17  
LVT  C17  C15  C  0  1  N  N  N  -43.556  11.479   -1.689   0.190  -3.861  -0.583  C17  LVT  18  
LVT  C18  C16  C  0  1  N  N  N  -42.323  15.673    0.095   1.838  -1.387  -3.791  C18  LVT  19  
LVT  C19  C17  C  0  1  N  N  N  -43.298  14.610   -0.343   0.453  -1.841  -3.409  C19  LVT  20  
LVT  C20  C18  C  0  1  N  N  N  -42.708  17.783   -3.735   0.375   2.070  -3.507  C20  LVT  21  
LVT  C15  C19  C  0  1  Y  N  N  -42.443  14.885   -7.326   1.456   3.061   0.300  C15  LVT  22  
LVT  S2   S2   S  0  1  N  N  N  -43.711   7.698   -5.171   5.040  -3.647   1.325  1    LVT  23  
LVT  C22  C20  C  0  1  N  N  N  -41.303  18.028   -3.236   1.762   1.759  -4.007  C22  LVT  24  
LVT  C23  C21  C  0  1  N  N  N  -39.721  15.223   -5.885  -1.074   1.848   2.119  C23  LVT  25  
LVT  C24  C22  C  0  1  N  N  N  -40.151  12.175   -2.545  -1.316  -1.707   1.862  C24  LVT  26  
LVT  C25  C23  C  0  1  Y  N  N  -44.738  12.403   -2.023  -1.050  -3.037  -0.783  C25  LVT  27  
LVT  C26  C24  C  0  1  Y  N  N  -44.593  13.812   -2.139  -1.000  -1.867  -1.527  C26  LVT  28  
LVT  C27  C25  C  0  1  Y  N  N  -45.702  14.626   -2.441  -2.157  -1.124  -1.723  C27  LVT  29  
LVT  C28  C26  C  0  1  Y  N  N  -46.946  14.011   -2.671  -3.349  -1.549  -1.172  C28  LVT  30  
LVT  C29  C27  C  0  1  Y  N  N  -47.107  12.622   -2.599  -3.396  -2.712  -0.427  C29  LVT  31  
LVT  C30  C28  C  0  1  Y  N  N  -45.995  11.832   -2.272  -2.248  -3.453  -0.233  C30  LVT  32  
LVT  C31  C29  C  0  1  N  N  N  -39.551  13.135   -1.556  -2.684  -1.204   1.480  C31  LVT  33  
LVT  C42  C30  C  0  1  N  N  N  -45.593  16.144   -2.665  -2.107   0.142  -2.537  C42  LVT  34  
LVT  C43  C31  C  0  1  Y  N  N  -45.449  16.347   -4.181  -2.052   1.337  -1.625  C43  LVT  35  
LVT  C44  C32  C  0  1  Y  N  N  -44.195  16.334   -4.837  -0.862   2.039  -1.477  C44  LVT  36  
LVT  C45  C33  C  0  1  Y  N  N  -44.112  16.417   -6.239  -0.814   3.144  -0.641  C45  LVT  37  
LVT  C46  C34  C  0  1  Y  N  N  -45.299  16.456   -6.981  -1.945   3.547   0.039  C46  LVT  38  
LVT  C47  C35  C  0  1  Y  N  N  -46.555  16.471   -6.361  -3.127   2.846  -0.105  C47  LVT  39  
LVT  C48  C36  C  0  1  Y  N  N  -46.623  16.400   -4.960  -3.178   1.740  -0.935  C48  LVT  40  
LVT  O17  O4   O  0  1  N  N  N  -40.967  14.636   -5.431  -0.305   1.593   0.942  O17  LVT  41  
LVT  O19  O5   O  0  1  N  N  N  -41.842  16.453   -0.755   2.559  -0.883  -2.962  O19  LVT  42  
LVT  O20  O6   O  0  1  N  N  N  -42.037  15.722    1.313   2.272  -1.543  -5.051  O20  LVT  43  
LVT  O21  O7   O  0  1  N  N  N  -43.030  16.423   -4.116   0.251   1.643  -2.149  O21  LVT  44  
LVT  O22  O8   O  0  1  N  N  N  -37.917  16.521   -5.083  -2.859   1.006   0.831  O22  LVT  45  
LVT  O23  O9   O  0  1  N  N  N  -38.630  14.895   -3.795  -3.279   1.163   2.995  O23  LVT  46  
LVT  O24  O10  O  0  1  N  N  N  -40.496  17.077   -3.161   2.573   1.258  -3.265  O24  LVT  47  
LVT  O25  O11  O  0  1  N  N  N  -44.288  13.278  -10.880   5.634   3.863  -0.054  O25  LVT  48  
LVT  O26  O12  O  0  1  N  N  N  -44.100  11.081   -9.926   5.588   3.991   2.299  O26  LVT  49  
LVT  O27  O13  O  0  1  N  N  N  -42.249  12.034  -11.090   6.108   1.879   1.391  O27  LVT  50  
LVT  O28  O14  O  0  1  N  N  N  -41.005  19.199   -2.899   2.096   2.039  -5.277  O28  LVT  51  
LVT  O30  O15  O  0  1  N  N  N  -48.679  15.385   -7.268  -4.115   4.101   1.892  O30  LVT  52  
LVT  O31  O16  O  0  1  N  N  N  -48.704  17.700   -6.586  -5.308   4.347  -0.126  O31  LVT  53  
LVT  O32  O17  O  0  1  N  N  N  -47.525  17.036   -8.604  -5.403   2.215   0.875  O32  LVT  54  
LVT  O33  O18  O  0  1  N  N  N  -40.100  14.241   -1.378  -2.860  -0.694   0.399  O33  LVT  55  
LVT  O34  O19  O  0  1  N  N  N  -38.501  12.783   -0.969  -3.707  -1.321   2.342  O34  LVT  56  
LVT  O35  O20  O  0  1  N  N  N  -44.589   7.174   -4.099   5.878  -3.043   0.207  O35  LVT  57  
LVT  O36  O21  O  0  1  N  N  N  -44.427   7.818   -6.446   5.565  -3.134   2.542  O36  LVT  58  
LVT  O37  O22  O  0  1  N  N  N  -42.538   6.814   -5.271   4.941  -5.037   1.046  O37  LVT  59  
LVT  O4   O23  O  0  1  N  N  N  -49.504  12.500   -1.808  -5.597  -4.146  -0.751  O4   LVT  60  
LVT  O5   O24  O  0  1  N  N  N  -41.356  12.630   -3.214  -0.398  -1.447   0.798  O5   LVT  61  
LVT  S1   S1   S  0  1  N  N  N  -48.584  11.988   -2.843  -4.920  -3.249   0.275  S1   LVT  62  
LVT  S24  S3   S  0  1  N  N  N  -43.383  12.337  -10.208   5.393   3.072   1.102  S24  LVT  63  
LVT  S29  S4   S  0  1  N  N  N  -47.903  16.638   -7.234  -4.569   3.361   0.767  S29  LVT  64  
LVT  H1   H1   H  0  1  N  N  N  -41.977  16.764   -6.350   0.287   4.833   0.064  H1   LVT  65  
LVT  H2   H2   H  0  1  N  N  N  -42.841  16.934   -7.915   0.892   4.136  -1.458  H2   LVT  66  
LVT  H3   H3   H  0  1  N  N  N  -44.313   9.206   -2.901   2.741  -4.557  -0.118  H3   LVT  67  
LVT  H4   H4   H  0  1  N  N  N  -41.802   9.376   -6.369   3.805  -1.309   2.431  H4   LVT  68  
LVT  H5   H5   H  0  1  N  N  N  -43.635  14.929   -9.130   3.136   4.290  -0.176  H5   LVT  69  
LVT  H6   H6   H  0  1  N  N  N  -41.781  11.161   -8.265   3.947   0.901   2.283  H6   LVT  70  
LVT  H7   H7   H  0  1  N  N  N  -40.036  11.038   -6.521   0.337   0.002   2.545  H7   LVT  71  
LVT  H8   H8   H  0  1  N  N  N  -39.885  12.343   -5.296   1.872  -0.064   3.438  H8   LVT  72  
LVT  H9   H9   H  0  1  N  N  N  -43.898  10.662   -1.037   0.635  -4.080  -1.553  H9   LVT  73  
LVT  H10  H10  H  0  1  N  N  N  -42.771  12.053   -1.175  -0.079  -4.797  -0.094  H10  LVT  74  
LVT  H11  H11  H  0  1  N  N  N  -44.293  14.890    0.033   0.389  -2.925  -3.493  H11  LVT  75  
LVT  H12  H12  H  0  1  N  N  N  -42.988  13.659    0.114  -0.277  -1.381  -4.077  H12  LVT  76  
LVT  H13  H13  H  0  1  N  N  N  -42.867  18.423   -4.615   0.198   3.144  -3.568  H13  LVT  77  
LVT  H14  H14  H  0  1  N  N  N  -43.403  18.080   -2.936  -0.359   1.546  -4.121  H14  LVT  78  
LVT  H15  H15  H  0  1  N  N  N  -39.257  14.510   -6.583  -1.121   2.922   2.297  H15  LVT  79  
LVT  H16  H16  H  0  1  N  N  N  -39.971  16.151   -6.420  -0.605   1.358   2.972  H16  LVT  80  
LVT  H17  H17  H  0  1  N  N  N  -40.393  11.245   -2.009  -0.980  -1.197   2.765  H17  LVT  81  
LVT  H18  H18  H  0  1  N  N  N  -39.394  11.968   -3.316  -1.363  -2.781   2.047  H18  LVT  82  
LVT  H19  H19  H  0  1  N  N  N  -47.800  14.627   -2.910  -4.248  -0.970  -1.322  H19  LVT  83  
LVT  H20  H20  H  0  1  N  N  N  -46.109  10.760   -2.211  -2.285  -4.360   0.351  H20  LVT  84  
LVT  H21  H21  H  0  1  N  N  N  -44.712  16.544   -2.142  -1.222   0.130  -3.172  H21  LVT  85  
LVT  H22  H22  H  0  1  N  N  N  -46.498  16.649   -2.297  -2.998   0.205  -3.162  H22  LVT  86  
LVT  H23  H23  H  0  1  N  N  N  -45.245  16.475   -8.059  -1.906   4.411   0.686  H23  LVT  87  
LVT  H24  H24  H  0  1  N  N  N  -47.587  16.386   -4.473  -4.101   1.191  -1.043  H24  LVT  88  
LVT  H25  H25  H  0  1  N  N  N  -41.418  16.426    1.465   3.168  -1.237  -5.249  H25  LVT  89  
LVT  H26  H26  H  0  1  N  N  N  -37.927  15.224   -3.247  -4.164   0.813   2.827  H26  LVT  90  
LVT  H27  H27  H  0  1  N  N  N  -40.105  19.222   -2.595   2.998   1.822  -5.551  H27  LVT  91  
LVT  H28  H28  H  0  1  N  N  N  -38.212  13.479   -0.391  -4.565  -0.983   2.052  H28  LVT  92  
LVT  H29  H29  H  0  1  N  N  N  -43.670  10.363  -10.375   6.498   4.295   2.418  H29  LVT  93  
LVT  H30  H30  H  0  1  N  N  N  -49.548  17.348   -6.330  -6.123   4.695   0.262  H30  LVT  94  
LVT  H31  H31  H  0  1  N  N  N  -44.199   6.394   -3.723   6.798  -3.339   0.201  H31  LVT  95  
LVT  H32  H32  H  0  1  N  N  N  -49.855  11.773   -1.308  -6.451  -4.498  -0.463  H32  LVT  96  
#   #
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
LVT  O27  S24  DOUB  N  N    1  
LVT  O25  S24  DOUB  N  N    2  
LVT  S24  O26  SING  N  N    3  
LVT  S24  C11  SING  N  N    4  
LVT  C11  C10  DOUB  Y  N    5  
LVT  C11  C12  SING  Y  N    6  
LVT  O32  S29  DOUB  N  N    7  
LVT  C10  C15  SING  Y  N    8  
LVT  C12  C13  DOUB  Y  N    9  
LVT  C15  C1   SING  N  N   10  
LVT  C15  C14  DOUB  Y  N   11  
LVT  O30  S29  DOUB  N  N   12  
LVT  S29  O31  SING  N  N   13  
LVT  S29  C47  SING  N  N   14  
LVT  C1   C45  SING  N  N   15  
LVT  C46  C47  DOUB  Y  N   16  
LVT  C46  C45  SING  Y  N   17  
LVT  C13  C14  SING  Y  N   18  
LVT  C13  C16  SING  N  N   19  
LVT  C14  O17  SING  N  N   20  
LVT  O36  S2   DOUB  N  N   21  
LVT  C47  C48  SING  Y  N   22  
LVT  C45  C44  DOUB  Y  N   23  
LVT  C16  C6   SING  N  N   24  
LVT  C23  O17  SING  N  N   25  
LVT  C23  C21  SING  N  N   26  
LVT  C7   C6   DOUB  Y  N   27  
LVT  C7   C2   SING  Y  N   28  
LVT  O37  S2   DOUB  N  N   29  
LVT  S2   C2   SING  N  N   30  
LVT  S2   O35  SING  N  N   31  
LVT  O22  C21  DOUB  N  N   32  
LVT  C6   C5   SING  Y  N   33  
LVT  C48  C43  DOUB  Y  N   34  
LVT  C21  O23  SING  N  N   35  
LVT  C44  C43  SING  Y  N   36  
LVT  C44  O21  SING  N  N   37  
LVT  C2   C3   DOUB  Y  N   38  
LVT  C43  C42  SING  N  N   39  
LVT  O2   S1   DOUB  N  N   40  
LVT  O21  C20  SING  N  N   41  
LVT  C5   O5   SING  N  N   42  
LVT  C5   C4   DOUB  Y  N   43  
LVT  C20  C22  SING  N  N   44  
LVT  C3   C4   SING  Y  N   45  
LVT  C22  O24  DOUB  N  N   46  
LVT  C22  O28  SING  N  N   47  
LVT  O5   C24  SING  N  N   48  
LVT  C4   C17  SING  N  N   49  
LVT  S1   O3   DOUB  N  N   50  
LVT  S1   C29  SING  N  N   51  
LVT  S1   O4   SING  N  N   52  
LVT  C28  C29  DOUB  Y  N   53  
LVT  C28  C27  SING  Y  N   54  
LVT  C42  C27  SING  N  N   55  
LVT  C29  C30  SING  Y  N   56  
LVT  C24  C31  SING  N  N   57  
LVT  C27  C26  DOUB  Y  N   58  
LVT  C30  C25  DOUB  Y  N   59  
LVT  C26  C25  SING  Y  N   60  
LVT  C26  O1   SING  N  N   61  
LVT  C25  C17  SING  N  N   62  
LVT  O1   C19  SING  N  N   63  
LVT  C31  O33  DOUB  N  N   64  
LVT  C31  O34  SING  N  N   65  
LVT  O19  C18  DOUB  N  N   66  
LVT  C19  C18  SING  N  N   67  
LVT  C18  O20  SING  N  N   68  
LVT  C1   H1   SING  N  N   69  
LVT  C1   H2   SING  N  N   70  
LVT  C3   H3   SING  N  N   71  
LVT  C7   H4   SING  N  N   72  
LVT  C10  H5   SING  N  N   73  
LVT  C12  H6   SING  N  N   74  
LVT  C16  H7   SING  N  N   75  
LVT  C16  H8   SING  N  N   76  
LVT  C17  H9   SING  N  N   77  
LVT  C17  H10  SING  N  N   78  
LVT  C19  H11  SING  N  N   79  
LVT  C19  H12  SING  N  N   80  
LVT  C20  H13  SING  N  N   81  
LVT  C20  H14  SING  N  N   82  
LVT  C23  H15  SING  N  N   83  
LVT  C23  H16  SING  N  N   84  
LVT  C24  H17  SING  N  N   85  
LVT  C24  H18  SING  N  N   86  
LVT  C28  H19  SING  N  N   87  
LVT  C30  H20  SING  N  N   88  
LVT  C42  H21  SING  N  N   89  
LVT  C42  H22  SING  N  N   90  
LVT  C46  H23  SING  N  N   91  
LVT  C48  H24  SING  N  N   92  
LVT  O20  H25  SING  N  N   93  
LVT  O23  H26  SING  N  N   94  
LVT  O28  H27  SING  N  N   95  
LVT  O34  H28  SING  N  N   96  
LVT  O26  H29  SING  N  N   97  
LVT  O31  H30  SING  N  N   98  
LVT  O35  H31  SING  N  N   99  
LVT  O4   H32  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
LVT  InChI             InChI                 1.03   "InChI=1S/C36H32O24S4/c37-29(38)13-57-33-17-1-18-6-26(62(48,49)50)8-20(34(18)58-14-30(39)40)3-22-10-28(64(54,55)56)12-24(36(22)60-16-32(43)44)4-23-11-27(63(51,52)53)9-21(35(23)59-15-31(41)42)2-19(33)7-25(5-17)61(45,46)47/h5-12H,1-4,13-16H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)"  
LVT  InChIKey          InChI                 1.03   JUMSFKUQLZLREY-UHFFFAOYSA-N  
LVT  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O"  
LVT  SMILES            CACTVS                3.385  "OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O"  
LVT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=O)O)S(=O)(=O)O"  
LVT  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cc2c(c1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCC(=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
LVT  "Create component"  2019-09-17  PDBE  
LVT  "Modify atom id"    2020-01-06  PDBE  
LVT  "Initial release"   2020-01-15  RCSB  
##
