data_1CR
#

_chem_comp.id                                   1CR
_chem_comp.name                                 "PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C74 H74 N10 O18 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-05-12
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       1423.501
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1CR
_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       3CYU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
1CR  C01   C01   C  0  1  N  N  N  25.921   0.534  28.225   1.214    0.301   4.354  C01   1CR    1  
1CR  C02   C02   C  0  1  Y  N  N  26.610  -0.801  28.098   0.618    1.465   3.603  C02   1CR    2  
1CR  C03   C03   C  0  1  Y  N  N  26.000  -1.760  27.109   1.390    2.166   2.695  C03   1CR    3  
1CR  C04   C04   C  0  1  Y  N  N  26.563  -3.079  26.865   0.844    3.231   1.997  C04   1CR    4  
1CR  C05   C05   C  0  1  Y  N  N  27.792  -3.487  27.625  -0.483    3.593   2.213  C05   1CR    5  
1CR  C06   C06   C  0  1  Y  N  N  28.407  -2.545  28.612  -1.248    2.894   3.132  C06   1CR    6  
1CR  C07   C07   C  0  1  Y  N  N  27.868  -1.228  28.878  -0.696    1.832   3.825  C07   1CR    7  
1CR  C08   C08   C  0  1  N  N  N  28.649  -0.372  29.941  -1.530    1.070   4.823  C08   1CR    8  
1CR  C09   C09   C  0  1  Y  N  N  28.281  -0.486  31.404  -2.428    0.105   4.090  C09   1CR    9  
1CR  C10   C10   C  0  1  Y  N  N  28.902  -1.582  32.234  -3.591    0.561   3.499  C10   1CR   10  
1CR  C11   C11   C  0  1  Y  N  N  28.612  -1.782  33.682  -4.416   -0.322   2.821  C11   1CR   11  
1CR  C12   C12   C  0  1  Y  N  N  27.657  -0.830  34.317  -4.071   -1.668   2.738  C12   1CR   12  
1CR  C13   C13   C  0  1  Y  N  N  27.034   0.256  33.519  -2.905   -2.119   3.336  C13   1CR   13  
1CR  C14   C14   C  0  1  Y  N  N  27.309   0.469  32.065  -2.086   -1.232   4.011  C14   1CR   14  
1CR  C15   C15   C  0  1  N  N  N  26.551   1.679  31.352  -0.819   -1.726   4.662  C15   1CR   15  
1CR  C16   C16   C  0  1  Y  N  N  25.163   1.180  30.786   0.250   -1.886   3.611  C16   1CR   16  
1CR  C17   C17   C  0  1  Y  N  N  24.074   1.244  31.745   0.258   -3.007   2.800  C17   1CR   17  
1CR  C18   C18   C  0  1  Y  N  N  22.726   0.860  31.477   1.234   -3.152   1.829  C18   1CR   18  
1CR  C19   C19   C  0  1  Y  N  N  22.376   0.350  30.118   2.205   -2.168   1.669  C19   1CR   19  
1CR  C20   C20   C  0  1  Y  N  N  23.440   0.261  29.107   2.197   -1.052   2.490  C20   1CR   20  
1CR  C21   C21   C  0  1  Y  N  N  24.872   0.665  29.388   1.222   -0.913   3.461  C21   1CR   21  
1CR  C22   C22   C  0  1  N  N  N  21.746  -6.562  33.819  -1.527   -1.523  -5.494  C22   1CR   22  
1CR  C23   C23   C  0  1  Y  N  N  21.880  -6.330  32.323  -0.273   -0.999  -4.841  C23   1CR   23  
1CR  C24   C24   C  0  1  Y  N  N  21.166  -5.133  31.800   0.576   -1.867  -4.179  C24   1CR   24  
1CR  C25   C25   C  0  1  Y  N  N  21.163  -4.729  30.409   1.727   -1.385  -3.578  C25   1CR   25  
1CR  C26   C26   C  0  1  Y  N  N  21.939  -5.588  29.405   2.032   -0.029  -3.650  C26   1CR   26  
1CR  C27   C27   C  0  1  Y  N  N  22.646  -6.776  29.927   1.176    0.835  -4.312  C27   1CR   27  
1CR  C28   C28   C  0  1  Y  N  N  22.651  -7.190  31.381   0.022    0.350  -4.899  C28   1CR   28  
1CR  C29   C29   C  0  1  N  N  N  23.499  -8.534  31.781  -0.922    1.300  -5.592  C29   1CR   29  
1CR  C30   C30   C  0  1  Y  N  N  24.984  -7.890  32.101  -1.769    1.997  -4.557  C30   1CR   30  
1CR  C31   C31   C  0  1  Y  N  N  25.887  -7.680  30.888  -1.239    3.038  -3.817  C31   1CR   31  
1CR  C32   C32   C  0  1  Y  N  N  27.225  -7.127  30.960  -2.017    3.677  -2.865  C32   1CR   32  
1CR  C33   C33   C  0  1  Y  N  N  27.771  -6.737  32.274  -3.335    3.277  -2.666  C33   1CR   33  
1CR  C34   C34   C  0  1  Y  N  N  26.958  -6.911  33.487  -3.859    2.231  -3.408  C34   1CR   34  
1CR  C35   C35   C  0  1  Y  N  N  25.530  -7.491  33.462  -3.072    1.587  -4.345  C35   1CR   35  
1CR  C36   C36   C  0  1  N  N  N  24.751  -7.629  34.865  -3.632    0.423  -5.124  C36   1CR   36  
1CR  C37   C37   C  0  1  Y  N  N  24.090  -6.296  35.236  -3.588   -0.814  -4.262  C37   1CR   37  
1CR  C38   C38   C  0  1  Y  N  N  24.855  -5.381  36.174  -4.553   -1.010  -3.290  C38   1CR   38  
1CR  C39   C39   C  0  1  Y  N  N  24.356  -4.115  36.616  -4.515   -2.143  -2.495  C39   1CR   39  
1CR  C40   C40   C  0  1  Y  N  N  23.021  -3.665  36.134  -3.506   -3.085  -2.680  C40   1CR   40  
1CR  C41   C41   C  0  1  Y  N  N  22.265  -4.550  35.217  -2.543   -2.882  -3.655  C41   1CR   41  
1CR  C42   C42   C  0  1  Y  N  N  22.739  -5.819  34.763  -2.583   -1.745  -4.441  C42   1CR   42  
1CR  C46   C46   C  0  1  N  N  N  28.433  -3.816  34.999  -5.852    1.518   2.365  C46   1CR   43  
1CR  C47   C47   C  0  1  N  N  N  25.608  -1.964  37.171  -5.025   -2.927  -0.310  C47   1CR   44  
1CR  C51   C51   C  0  1  N  N  N  26.394  -1.957  35.924  -5.484   -2.065   0.867  C51   1CR   45  
1CR  C52   C52   C  0  1  N  N  N  20.813  -1.337  30.283   2.726   -2.797  -0.564  C52   1CR   46  
1CR  C56   C56   C  0  1  N  N  N  27.568  -6.203  28.910  -1.885    4.748  -0.741  C56   1CR   47  
1CR  C57   C57   C  0  1  N  N  N  24.769  -3.205  25.380   2.954    3.493   0.933  C57   1CR   48  
1CR  C58   C58   C  0  1  N  N  N  28.723  -5.666  28.177  -0.638    4.758   0.147  C58   1CR   49  
1CR  C59   C59   C  0  1  N  N  N  21.056   2.210  32.671   0.217   -5.223   1.253  C59   1CR   50  
1CR  C60   C60   C  0  1  N  N  N  21.344  -2.499  29.668   3.064   -1.777  -1.653  C60   1CR   51  
1CR  O01   O01   O  0  1  N  N  N  26.014  -4.034  25.919   1.602    3.921   1.103  O01   1CR   52  
1CR  O02   O02   O  0  1  N  N  N  28.175  -4.849  27.198  -1.027    4.627   1.516  O02   1CR   53  
1CR  O03   O03   O  0  1  N  N  N  28.131  -6.889  29.890  -1.492    4.686  -2.120  O03   1CR   54  
1CR  O04   O04   O  0  1  N  N  N  29.197  -2.836  34.506  -5.561    0.125   2.239  O04   1CR   55  
1CR  O05   O05   O  0  1  N  N  N  27.347  -0.980  35.720  -4.875   -2.538   2.071  O05   1CR   56  
1CR  O06   O06   O  0  1  N  N  N  25.099  -3.250  37.542  -5.459   -2.335  -1.536  O06   1CR   57  
1CR  O07   O07   O  0  1  N  N  N  21.843   1.018  32.571   1.244   -4.254   1.032  O07   1CR   58  
1CR  O08   O08   O  0  1  N  N  N  21.063  -0.076  29.676   3.156   -2.299   0.706  O08   1CR   59  
1CR  O09   O09   O  0  1  N  N  N  20.496  -3.589  29.904   2.554   -2.233  -2.908  O09   1CR   60  
1CR  O10   O10   O  0  1  N  N  N  21.926  -5.171  28.002   3.167    0.446  -3.071  O10   1CR   61  
1CR  O11   O11   O  0  1  N  N  N  29.121  -6.197  32.192  -4.107    3.911  -1.743  O11   1CR   62  
1CR  O12   O12   O  0  1  N  N  N  22.590  -2.437  36.610  -3.467   -4.202  -1.905  O12   1CR   63  
1CR  C61   C61   C  0  1  Y  N  N  12.848  -5.720  23.499  12.339    0.503   0.917  C61   1CR   64  
1CR  C62   C62   C  0  1  Y  N  N  14.255  -6.426  23.349  11.775   -0.276  -0.076  C62   1CR   65  
1CR  C64   C64   C  0  1  Y  N  N  15.542  -5.615  23.764  10.696    0.199  -0.798  C64   1CR   66  
1CR  C65   C65   C  0  1  Y  N  N  15.445  -4.110  24.328  10.181    1.453  -0.527  C65   1CR   67  
1CR  C66   C66   C  0  1  Y  N  N  14.068  -3.438  24.478  10.746    2.232   0.465  C66   1CR   68  
1CR  C67   C67   C  0  1  Y  N  N  12.782  -4.238  24.065  11.825    1.757   1.187  C67   1CR   69  
1CR  C68   C68   C  0  1  N  N  N  16.549  -3.192  24.756   9.005    1.971  -1.314  C68   1CR   70  
1CR  C69   C69   C  0  1  N  N  N  16.876  -3.331  26.256   7.706    1.567  -0.614  C69   1CR   71  
1CR  N1    N1    N  0  1  N  N  N  11.865  -7.162  21.491  13.097   -0.910   3.154  N1    1CR   72  
1CR  O13   O13   O  0  1  N  N  N  11.352  -7.847  23.918  14.339   -1.086   1.029  O13   1CR   73  
1CR  O14   O14   O  0  1  N  N  N  10.201  -5.831  23.198  14.388    1.034   2.351  O14   1CR   74  
1CR  S1    S1    S  0  1  N  N  N  11.468  -6.655  23.010  13.709   -0.106   1.842  S1    1CR   75  
1CR  C70   C70   C  0  1  N  N  N  21.460  -4.566  27.019   3.416    1.849  -3.185  C70   1CR   76  
1CR  C71   C71   C  0  1  Y  N  N  20.348  -3.743  26.797   4.708    2.188  -2.489  C71   1CR   77  
1CR  C72   C72   C  0  1  Y  N  N  19.060  -4.205  26.641   5.532    1.328  -1.846  C72   1CR   78  
1CR  N2    N2    N  0  1  Y  N  N  20.289  -2.348  26.691   5.270    3.398  -2.390  N2    1CR   79  
1CR  N3    N3    N  0  1  Y  N  N  18.987  -2.011  26.476   6.366    3.295  -1.725  N3    1CR   80  
1CR  N4    N4    N  0  1  Y  N  N  18.284  -3.189  26.455   6.562    2.071  -1.379  N4    1CR   81  
1CR  CT5   CT5   C  0  1  N  N  N  30.040  -5.016  32.240  -5.450    3.447  -1.592  CT5   1CR   82  
1CR  CN5   CN5   C  0  1  Y  N  N  31.331  -5.013  31.432  -6.147    4.263  -0.534  CN5   1CR   83  
1CR  CN6   CN6   C  0  1  Y  N  N  32.495  -5.731  31.753  -5.618    5.283   0.182  CN6   1CR   84  
1CR  NN7   NN7   N  0  1  Y  N  N  31.593  -4.339  30.268  -7.413    4.126  -0.122  NN7   1CR   85  
1CR  NN8   NN8   N  0  1  Y  N  N  32.860  -4.611  29.835  -7.650    4.999   0.792  NN8   1CR   86  
1CR  NN9   NN9   N  0  1  Y  N  N  33.378  -5.533  30.777  -6.601    5.714   1.006  NN9   1CR   87  
1CR  CI5   CI5   C  0  1  N  N  N  34.725  -6.171  30.768  -6.490    6.807   1.975  CI5   1CR   88  
1CR  CI6   CI6   C  0  1  N  N  N  36.128  -5.434  30.419  -7.593    7.835   1.714  CI6   1CR   89  
1CR  CO5   CO5   C  0  1  N  N  N  36.470  -5.069  28.941  -7.478    8.959   2.712  CO5   1CR   90  
1CR  O51   O51   O  0  1  N  N  N  35.787  -5.286  27.947  -6.605    8.940   3.546  O51   1CR   91  
1CR  O52   O52   O  0  1  N  N  N  37.576  -4.498  28.606  -8.347    9.981   2.673  O52   1CR   92  
1CR  CO3   CO3   C  0  1  N  N  N  26.125   5.402  34.558  -5.131  -10.310   2.170  CO3   1CR   93  
1CR  O31   O31   O  0  1  N  N  N  25.547   6.239  35.296  -5.598  -11.562   2.045  O31   1CR   94  
1CR  O32   O32   O  0  1  N  N  N  26.808   5.788  33.480  -5.336   -9.687   3.185  O32   1CR   95  
1CR  CI3   CI3   C  0  1  N  N  N  24.828   3.177  34.679  -3.940   -8.261   1.441  CI3   1CR   96  
1CR  CI4   CI4   C  0  1  N  N  N  26.015   3.925  34.953  -4.352   -9.680   1.044  CI4   1CR   97  
1CR  NN4   NN4   N  0  1  Y  N  N  22.556   1.368  37.265  -1.710   -7.352  -1.135  NN4   1CR   98  
1CR  NN5   NN5   N  0  1  Y  N  N  23.167   2.522  36.991  -2.128   -8.137  -0.207  NN5   1CR   99  
1CR  NN6   NN6   N  0  1  Y  N  N  23.849   2.435  35.827  -3.183   -7.648   0.346  NN6   1CR  100  
1CR  CT3   CT3   C  0  1  N  N  N  22.415  -1.087  35.998  -2.404   -5.125  -2.151  CT3   1CR  101  
1CR  CN3   CN3   C  0  1  Y  N  N  22.819   0.447  36.269  -2.522   -6.291  -1.204  CN3   1CR  102  
1CR  CN4   CN4   C  0  1  Y  N  N  23.637   1.127  35.370  -3.471   -6.472  -0.257  CN4   1CR  103  
1CR  H01   H01   H  0  1  N  N  N  26.701   1.289  28.402   2.235    0.543   4.649  H01   1CR  104  
1CR  H01A  H01A  H  0  0  N  N  N  25.387   0.718  27.281   0.617    0.096   5.242  H01A  1CR  105  
1CR  H03   H03   H  0  1  N  N  N  25.117  -1.459  26.564   2.419    1.883   2.529  H03   1CR  106  
1CR  H06   H06   H  0  1  N  N  N  29.290  -2.861  29.148  -2.275    3.178   3.307  H06   1CR  107  
1CR  H08   H08   H  0  1  N  N  N  29.704  -0.673  29.864  -0.876    0.518   5.498  H08   1CR  108  
1CR  H08A  H08A  H  0  0  N  N  N  28.491   0.681  29.665  -2.139    1.769   5.397  H08A  1CR  109  
1CR  H10   H10   H  0  1  N  N  N  29.594  -2.258  31.753  -3.857    1.605   3.565  H10   1CR  110  
1CR  H13   H13   H  0  1  N  N  N  26.347   0.926  34.014  -2.637   -3.163   3.276  H13   1CR  111  
1CR  H15   H15   H  0  1  N  N  N  26.379   2.483  32.082  -0.489   -1.005   5.410  H15   1CR  112  
1CR  H15A  H15A  H  0  0  N  N  N  27.168   2.059  30.524  -1.006   -2.687   5.141  H15A  1CR  113  
1CR  H17   H17   H  0  1  N  N  N  24.302   1.610  32.735  -0.497   -3.769   2.925  H17   1CR  114  
1CR  H20   H20   H  0  1  N  N  N  23.190  -0.108  28.123   2.953   -0.290   2.372  H20   1CR  115  
1CR  H22   H22   H  0  1  N  N  N  20.735  -6.235  34.102  -1.888   -0.798  -6.223  H22   1CR  116  
1CR  H22A  H22A  H  0  0  N  N  N  21.893  -7.639  33.988  -1.310   -2.466  -5.996  H22A  1CR  117  
1CR  H24   H24   H  0  1  N  N  N  20.615  -4.527  32.503   0.342   -2.920  -4.131  H24   1CR  118  
1CR  H27   H27   H  0  1  N  N  N  23.194  -7.387  29.225   1.411    1.888  -4.371  H27   1CR  119  
1CR  H29   H29   H  0  1  N  N  N  23.072  -9.054  32.651  -0.349    2.039  -6.152  H29   1CR  120  
1CR  H29A  H29A  H  0  0  N  N  N  23.529  -9.269  30.963  -1.565    0.743  -6.274  H29A  1CR  121  
1CR  H31   H31   H  0  1  N  N  N  25.506  -7.961  29.917  -0.219    3.352  -3.981  H31   1CR  122  
1CR  H34   H34   H  0  1  N  N  N  27.380  -6.620  34.437  -4.881    1.919  -3.256  H34   1CR  123  
1CR  H36   H36   H  0  1  N  N  N  23.977  -8.405  34.775  -4.663    0.635  -5.406  H36   1CR  124  
1CR  H36A  H36A  H  0  0  N  N  N  25.467  -7.910  35.651  -3.033    0.264  -6.021  H36A  1CR  125  
1CR  H38   H38   H  0  1  N  N  N  25.825  -5.701  36.526  -5.335   -0.279  -3.151  H38   1CR  126  
1CR  H41   H41   H  0  1  N  N  N  21.298  -4.216  34.871  -1.760   -3.612  -3.801  H41   1CR  127  
1CR  H46   H46   H  0  1  N  N  N  29.055  -4.506  35.588  -6.790    1.741   1.857  H46   1CR  128  
1CR  H46A  H46A  H  0  0  N  N  N  27.654  -3.384  35.644  -5.939    1.777   3.420  H46A  1CR  129  
1CR  H46B  H46B  H  0  0  N  N  N  27.961  -4.365  34.171  -5.047    2.099   1.914  H46B  1CR  130  
1CR  H47   H47   H  0  1  N  N  N  26.261  -1.612  37.983  -3.938   -2.997  -0.305  H47   1CR  131  
1CR  H47A  H47A  H  0  0  N  N  N  24.751  -1.289  37.033  -5.454   -3.925  -0.217  H47A  1CR  132  
1CR  H51   H51   H  0  1  N  N  N  26.929  -2.918  35.894  -5.192   -1.029   0.695  H51   1CR  133  
1CR  H51A  H51A  H  0  0  N  N  N  25.668  -1.852  35.105  -6.569   -2.125   0.961  H51A  1CR  134  
1CR  H52   H52   H  0  1  N  N  N  19.721  -1.464  30.304   1.649   -2.963  -0.543  H52   1CR  135  
1CR  H52A  H52A  H  0  0  N  N  N  21.246  -1.291  31.293   3.234   -3.737  -0.777  H52A  1CR  136  
1CR  H56   H56   H  0  1  N  N  N  26.922  -5.400  29.295  -2.495    3.878  -0.498  H56   1CR  137  
1CR  H56A  H56A  H  0  0  N  N  N  26.943  -6.845  28.271  -2.461    5.656  -0.567  H56A  1CR  138  
1CR  H57   H57   H  0  1  N  N  N  24.227  -3.802  24.632   2.968    2.458   0.592  H57   1CR  139  
1CR  H57A  H57A  H  0  0  N  N  N  24.096  -2.968  26.217   3.445    4.127   0.194  H57A  1CR  140  
1CR  H57B  H57B  H  0  0  N  N  N  25.123  -2.271  24.918   3.481    3.569   1.885  H57B  1CR  141  
1CR  H58   H58   H  0  1  N  N  N  29.383  -5.093  28.845   0.010    3.926  -0.129  H58   1CR  142  
1CR  H58A  H58A  H  0  0  N  N  N  29.317  -6.476  27.728  -0.102    5.697   0.009  H58A  1CR  143  
1CR  H59   H59   H  0  1  N  N  N  20.432   2.163  33.576   0.285   -5.599   2.273  H59   1CR  144  
1CR  H59A  H59A  H  0  0  N  N  N  21.721   3.084  32.729  -0.758   -4.760   1.100  H59A  1CR  145  
1CR  H59B  H59B  H  0  0  N  N  N  20.410   2.298  31.785   0.340   -6.049   0.552  H59B  1CR  146  
1CR  H60   H60   H  0  1  N  N  N  21.430  -2.331  28.584   2.611   -0.817  -1.404  H60   1CR  147  
1CR  H60A  H60A  H  0  0  N  N  N  22.338  -2.712  30.088   4.146   -1.662  -1.720  H60A  1CR  148  
1CR  H62   H62   H  0  1  N  N  N  14.332  -7.435  22.973  12.177   -1.256  -0.288  H62   1CR  149  
1CR  H64   H64   H  0  1  N  N  N  16.512  -6.080  23.668  10.255   -0.410  -1.574  H64   1CR  150  
1CR  H66   H66   H  0  1  N  N  N  13.988  -2.432  24.862  10.344    3.212   0.677  H66   1CR  151  
1CR  H67   H67   H  0  1  N  N  N  11.818  -3.763  24.170  12.265    2.366   1.963  H67   1CR  152  
1CR  H68   H68   H  0  1  N  N  N  17.452  -3.437  24.177   9.061    3.057  -1.378  H68   1CR  153  
1CR  H68A  H68A  H  0  0  N  N  N  16.238  -2.155  24.560   9.024    1.546  -2.318  H68A  1CR  154  
1CR  H69   H69   H  0  1  N  N  N  16.346  -2.549  26.820   7.650    0.481  -0.550  H69   1CR  155  
1CR  H69A  H69A  H  0  0  N  N  N  16.554  -4.322  26.610   7.687    1.992   0.390  H69A  1CR  156  
1CR  HN1   HN1   H  0  1  N  N  N  11.121  -7.717  21.119  12.137   -0.968   3.282  HN1   1CR  157  
1CR  HN1A  HN1A  H  0  0  N  N  N  12.014  -6.367  20.903  13.698   -1.323   3.793  HN1A  1CR  158  
1CR  H70   H70   H  0  1  N  N  N  22.290  -3.894  26.757   3.488    2.120  -4.239  H70   1CR  159  
1CR  H70A  H70A  H  0  0  N  N  N  21.269  -5.393  26.319   2.598    2.401  -2.723  H70A  1CR  160  
1CR  H72   H72   H  0  1  N  N  N  18.751  -5.240  26.669   5.394    0.263  -1.728  H72   1CR  161  
1CR  HT5   HT5   H  0  1  N  N  N  29.453  -4.160  31.877  -5.980    3.552  -2.539  HT5   1CR  162  
1CR  HT5A  HT5A  H  0  0  N  N  N  30.341  -4.908  33.293  -5.441    2.399  -1.295  HT5A  1CR  163  
1CR  HN6   HN6   H  0  1  N  N  N  32.646  -6.336  32.635  -4.614    5.673   0.110  HN6   1CR  164  
1CR  HI5   HI5   H  0  1  N  N  N  34.859  -6.537  31.797  -6.596    6.409   2.985  HI5   1CR  165  
1CR  HI5A  HI5A  H  0  0  N  N  N  34.643  -6.968  30.015  -5.516    7.286   1.874  HI5A  1CR  166  
1CR  HI6   HI6   H  0  1  N  N  N  36.120  -4.484  30.974  -7.487    8.233   0.705  HI6   1CR  167  
1CR  HI6A  HI6A  H  0  0  N  N  N  36.923  -6.115  30.757  -8.567    7.356   1.816  HI6A  1CR  168  
1CR  HO52  HO52  H  0  0  N  N  N  37.599  -4.380  27.664  -8.234   10.679   3.333  HO52  1CR  169  
1CR  HO31  HO31  H  0  0  N  N  N  25.688   7.114  34.954  -6.092  -11.923   2.794  HO31  1CR  170  
1CR  HI3   HI3   H  0  1  N  N  N  24.163   3.894  34.176  -4.832   -7.667   1.642  HI3   1CR  171  
1CR  HI3A  HI3A  H  0  0  N  N  N  25.167   2.352  34.035  -3.319   -8.299   2.336  HI3A  1CR  172  
1CR  HI4   HI4   H  0  1  N  N  N  26.825   3.410  34.415  -3.461  -10.274   0.843  HI4   1CR  173  
1CR  HI4A  HI4A  H  0  0  N  N  N  26.142   3.897  36.045  -4.973   -9.642   0.149  HI4A  1CR  174  
1CR  HT3   HT3   H  0  1  N  N  N  22.895  -1.249  35.021  -2.464   -5.483  -3.179  HT3   1CR  175  
1CR  HT3A  HT3A  H  0  0  N  N  N  21.318  -1.007  36.005  -1.447   -4.626  -1.995  HT3A  1CR  176  
1CR  HN4   HN4   H  0  1  N  N  N  24.045   0.711  34.461  -4.294   -5.811  -0.028  HN4   1CR  177  
#   #
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
1CR  C02  C01   SING  N  N    1  
1CR  C01  C21   SING  N  N    2  
1CR  C01  H01   SING  N  N    3  
1CR  C01  H01A  SING  N  N    4  
1CR  C03  C02   DOUB  Y  N    5  
1CR  C02  C07   SING  Y  N    6  
1CR  C04  C03   SING  Y  N    7  
1CR  C03  H03   SING  N  N    8  
1CR  O01  C04   SING  N  N    9  
1CR  C04  C05   DOUB  Y  N   10  
1CR  O02  C05   SING  N  N   11  
1CR  C05  C06   SING  Y  N   12  
1CR  C06  C07   DOUB  Y  N   13  
1CR  C06  H06   SING  N  N   14  
1CR  C07  C08   SING  N  N   15  
1CR  C08  C09   SING  N  N   16  
1CR  C08  H08   SING  N  N   17  
1CR  C08  H08A  SING  N  N   18  
1CR  C09  C14   DOUB  Y  N   19  
1CR  C09  C10   SING  Y  N   20  
1CR  C10  C11   DOUB  Y  N   21  
1CR  C10  H10   SING  N  N   22  
1CR  C11  C12   SING  Y  N   23  
1CR  C11  O04   SING  N  N   24  
1CR  C13  C12   DOUB  Y  N   25  
1CR  C12  O05   SING  N  N   26  
1CR  C14  C13   SING  Y  N   27  
1CR  C13  H13   SING  N  N   28  
1CR  C15  C14   SING  N  N   29  
1CR  C16  C15   SING  N  N   30  
1CR  C15  H15   SING  N  N   31  
1CR  C15  H15A  SING  N  N   32  
1CR  C21  C16   DOUB  Y  N   33  
1CR  C16  C17   SING  Y  N   34  
1CR  C18  C17   DOUB  Y  N   35  
1CR  C17  H17   SING  N  N   36  
1CR  C19  C18   SING  Y  N   37  
1CR  C18  O07   SING  N  N   38  
1CR  C20  C19   DOUB  Y  N   39  
1CR  O08  C19   SING  N  N   40  
1CR  C20  C21   SING  Y  N   41  
1CR  C20  H20   SING  N  N   42  
1CR  C23  C22   SING  N  N   43  
1CR  C22  C42   SING  N  N   44  
1CR  C22  H22   SING  N  N   45  
1CR  C22  H22A  SING  N  N   46  
1CR  C28  C23   DOUB  Y  N   47  
1CR  C24  C23   SING  Y  N   48  
1CR  C25  C24   DOUB  Y  N   49  
1CR  C24  H24   SING  N  N   50  
1CR  C26  C25   SING  Y  N   51  
1CR  O09  C25   SING  N  N   52  
1CR  O10  C26   SING  N  N   53  
1CR  C26  C27   DOUB  Y  N   54  
1CR  C27  C28   SING  Y  N   55  
1CR  C27  H27   SING  N  N   56  
1CR  C28  C29   SING  N  N   57  
1CR  C29  C30   SING  N  N   58  
1CR  C29  H29   SING  N  N   59  
1CR  C29  H29A  SING  N  N   60  
1CR  C31  C30   DOUB  Y  N   61  
1CR  C30  C35   SING  Y  N   62  
1CR  C31  C32   SING  Y  N   63  
1CR  C31  H31   SING  N  N   64  
1CR  O03  C32   SING  N  N   65  
1CR  C32  C33   DOUB  Y  N   66  
1CR  O11  C33   SING  N  N   67  
1CR  C33  C34   SING  Y  N   68  
1CR  C35  C34   DOUB  Y  N   69  
1CR  C34  H34   SING  N  N   70  
1CR  C35  C36   SING  N  N   71  
1CR  C36  C37   SING  N  N   72  
1CR  C36  H36   SING  N  N   73  
1CR  C36  H36A  SING  N  N   74  
1CR  C42  C37   DOUB  Y  N   75  
1CR  C37  C38   SING  Y  N   76  
1CR  C38  C39   DOUB  Y  N   77  
1CR  C38  H38   SING  N  N   78  
1CR  C40  C39   SING  Y  N   79  
1CR  C39  O06   SING  N  N   80  
1CR  C41  C40   DOUB  Y  N   81  
1CR  C40  O12   SING  N  N   82  
1CR  C42  C41   SING  Y  N   83  
1CR  C41  H41   SING  N  N   84  
1CR  O04  C46   SING  N  N   85  
1CR  C46  H46   SING  N  N   86  
1CR  C46  H46A  SING  N  N   87  
1CR  C46  H46B  SING  N  N   88  
1CR  C51  C47   SING  N  N   89  
1CR  C47  O06   SING  N  N   90  
1CR  C47  H47   SING  N  N   91  
1CR  C47  H47A  SING  N  N   92  
1CR  O05  C51   SING  N  N   93  
1CR  C51  H51   SING  N  N   94  
1CR  C51  H51A  SING  N  N   95  
1CR  C60  C52   SING  N  N   96  
1CR  O08  C52   SING  N  N   97  
1CR  C52  H52   SING  N  N   98  
1CR  C52  H52A  SING  N  N   99  
1CR  C58  C56   SING  N  N  100  
1CR  C56  O03   SING  N  N  101  
1CR  C56  H56   SING  N  N  102  
1CR  C56  H56A  SING  N  N  103  
1CR  C57  O01   SING  N  N  104  
1CR  C57  H57   SING  N  N  105  
1CR  C57  H57A  SING  N  N  106  
1CR  C57  H57B  SING  N  N  107  
1CR  O02  C58   SING  N  N  108  
1CR  C58  H58   SING  N  N  109  
1CR  C58  H58A  SING  N  N  110  
1CR  O07  C59   SING  N  N  111  
1CR  C59  H59   SING  N  N  112  
1CR  C59  H59A  SING  N  N  113  
1CR  C59  H59B  SING  N  N  114  
1CR  C60  O09   SING  N  N  115  
1CR  C60  H60   SING  N  N  116  
1CR  C60  H60A  SING  N  N  117  
1CR  C70  O10   SING  N  N  118  
1CR  O11  CT5   SING  N  N  119  
1CR  CT3  O12   SING  N  N  120  
1CR  S1   C61   SING  N  N  121  
1CR  C62  C61   DOUB  Y  N  122  
1CR  C61  C67   SING  Y  N  123  
1CR  C62  C64   SING  Y  N  124  
1CR  C62  H62   SING  N  N  125  
1CR  C64  C65   DOUB  Y  N  126  
1CR  C64  H64   SING  N  N  127  
1CR  C65  C66   SING  Y  N  128  
1CR  C65  C68   SING  N  N  129  
1CR  C67  C66   DOUB  Y  N  130  
1CR  C66  H66   SING  N  N  131  
1CR  C67  H67   SING  N  N  132  
1CR  C68  C69   SING  N  N  133  
1CR  C68  H68   SING  N  N  134  
1CR  C68  H68A  SING  N  N  135  
1CR  C69  N4    SING  N  N  136  
1CR  C69  H69   SING  N  N  137  
1CR  C69  H69A  SING  N  N  138  
1CR  N1   S1    SING  N  N  139  
1CR  N1   HN1   SING  N  N  140  
1CR  N1   HN1A  SING  N  N  141  
1CR  S1   O13   DOUB  N  N  142  
1CR  S1   O14   DOUB  N  N  143  
1CR  C71  C70   SING  N  N  144  
1CR  C70  H70   SING  N  N  145  
1CR  C70  H70A  SING  N  N  146  
1CR  C72  C71   DOUB  Y  N  147  
1CR  N2   C71   SING  Y  N  148  
1CR  N4   C72   SING  Y  N  149  
1CR  C72  H72   SING  N  N  150  
1CR  N3   N2    DOUB  Y  N  151  
1CR  N4   N3    SING  Y  N  152  
1CR  CN5  CT5   SING  N  N  153  
1CR  CT5  HT5   SING  N  N  154  
1CR  CT5  HT5A  SING  N  N  155  
1CR  NN7  CN5   SING  Y  N  156  
1CR  CN5  CN6   DOUB  Y  N  157  
1CR  NN9  CN6   SING  Y  N  158  
1CR  CN6  HN6   SING  N  N  159  
1CR  NN8  NN7   DOUB  Y  N  160  
1CR  NN8  NN9   SING  Y  N  161  
1CR  CI5  NN9   SING  N  N  162  
1CR  CI6  CI5   SING  N  N  163  
1CR  CI5  HI5   SING  N  N  164  
1CR  CI5  HI5A  SING  N  N  165  
1CR  CO5  CI6   SING  N  N  166  
1CR  CI6  HI6   SING  N  N  167  
1CR  CI6  HI6A  SING  N  N  168  
1CR  O51  CO5   DOUB  N  N  169  
1CR  O52  CO5   SING  N  N  170  
1CR  O52  HO52  SING  N  N  171  
1CR  O32  CO3   DOUB  N  N  172  
1CR  CO3  CI4   SING  N  N  173  
1CR  CO3  O31   SING  N  N  174  
1CR  O31  HO31  SING  N  N  175  
1CR  CI3  CI4   SING  N  N  176  
1CR  CI3  NN6   SING  N  N  177  
1CR  CI3  HI3   SING  N  N  178  
1CR  CI3  HI3A  SING  N  N  179  
1CR  CI4  HI4   SING  N  N  180  
1CR  CI4  HI4A  SING  N  N  181  
1CR  CN3  NN4   SING  Y  N  182  
1CR  NN5  NN4   DOUB  Y  N  183  
1CR  NN6  NN5   SING  Y  N  184  
1CR  CN4  NN6   SING  Y  N  185  
1CR  CT3  CN3   SING  N  N  186  
1CR  CT3  HT3   SING  N  N  187  
1CR  CT3  HT3A  SING  N  N  188  
1CR  CN4  CN3   DOUB  Y  N  189  
1CR  CN4  HN4   SING  N  N  190  
#   #
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
1CR  SMILES            ACDLabs               11.02  "O=C(O)CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(OC)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3nnn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)S(=O)(=O)N)cc%11C%12)C%13"  
1CR  SMILES_CANONICAL  CACTVS                3.352  "COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC"  
1CR  SMILES            CACTVS                3.352  "COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC"  
1CR  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(cc1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1OC)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)CCC(=O)O"  
1CR  SMILES            "OpenEye OEToolkits"  1.7.0  "COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(cc1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1OC)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)CCC(=O)O"  
1CR  InChI             InChI                 1.03   "InChI=1S/C74H74N10O18S/c1-91-61-26-45-21-49-30-66-63(93-3)28-47(49)22-50-31-65-62(92-2)27-46(50)20-48(45)29-64(61)94-14-17-97-67-32-51-24-55-36-71(101-42-58-39-83(80-77-58)12-9-73(85)86)69(99-19-16-96-66)34-53(55)25-56-37-72(102-43-59-40-84(81-78-59)13-10-74(87)88)68(98-18-15-95-65)33-52(56)23-54(51)35-70(67)100-41-57-38-82(79-76-57)11-8-44-4-6-60(7-5-44)103(75,89)90/h4-7,26-40H,8-25,41-43H2,1-3H3,(H,85,86)(H,87,88)(H2,75,89,90)"  
1CR  InChIKey          InChI                 1.03   SAIYTGCUDKIERP-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          1CR
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  11.02
_pdbx_chem_comp_identifier.identifier       "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1CR  "Create component"      2008-05-12  RCSB  
1CR  "Modify aromatic_flag"  2011-06-04  RCSB  
1CR  "Modify descriptor"     2011-06-04  RCSB  
1CR  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1CR
_pdbx_chem_comp_synonyms.name        "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
