data_0CR
#

_chem_comp.id                                   0CR
_chem_comp.name                                 
;MoMo-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-y
l)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-hexaoxad
ecacyclo[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)}dipropa
noic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-04-28
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       1423.501
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0CR
_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
0CR  N1    N1    N  0  1  N  N  N  11.865   -7.162  21.491  -13.418   1.453  -1.352  N1    0CR    1  
0CR  N2    N2    N  0  1  Y  N  N  20.710   -2.778  26.886   -5.148  -3.069   3.311  N2    0CR    2  
0CR  N3    N3    N  0  1  Y  N  N  20.245   -3.391  25.793   -6.300  -2.938   2.753  N3    0CR    3  
0CR  C01   C01   C  0  1  N  N  N  21.472   -2.986  35.134    2.083   1.663   5.631  C01   0CR    4  
0CR  C02   C02   C  0  1  Y  N  N  21.394   -2.440  33.737    0.756   1.171   5.112  C02   0CR    5  
0CR  C03   C03   C  0  1  Y  N  N  20.758   -3.395  32.704   -0.121   2.055   4.510  C03   0CR    6  
0CR  C04   C04   C  0  1  Y  N  N  20.596   -3.059  31.263   -1.340   1.602   4.033  C04   0CR    7  
0CR  C05   C05   C  0  1  Y  N  N  21.131   -1.591  30.775   -1.685   0.262   4.169  C05   0CR    8  
0CR  C06   C06   C  0  1  Y  N  N  21.761   -0.654  31.854   -0.800  -0.619   4.770  C06   0CR    9  
0CR  C07   C07   C  0  1  Y  N  N  21.908   -1.010  33.273    0.421  -0.165   5.232  C07   0CR   10  
0CR  C08   C08   C  0  1  N  N  N  22.579    0.103  34.162    1.396  -1.133   5.852  C08   0CR   11  
0CR  C09   C09   C  0  1  Y  N  N  24.055    0.267  34.364    2.113  -1.877   4.753  C09   0CR   12  
0CR  C10   C10   C  0  1  Y  N  N  24.773    1.287  33.454    1.480  -2.917   4.098  C10   0CR   13  
0CR  C11   C11   C  0  1  Y  N  N  26.293    1.580  33.519    2.135  -3.598   3.085  C11   0CR   14  
0CR  C12   C12   C  0  1  Y  N  N  27.137    0.756  34.606    3.433  -3.239   2.735  C12   0CR   15  
0CR  C13   C13   C  0  1  Y  N  N  26.400   -0.263  35.513    4.061  -2.196   3.395  C13   0CR   16  
0CR  C14   C14   C  0  1  Y  N  N  24.884   -0.548  35.442    3.398  -1.512   4.398  C14   0CR   17  
0CR  C15   C15   C  0  1  N  N  N  24.331   -1.664  36.497    4.074  -0.360   5.096  C15   0CR   18  
0CR  C16   C16   C  0  1  Y  N  N  24.090   -3.187  36.054    3.992   0.866   4.222  C16   0CR   19  
0CR  C17   C17   C  0  1  Y  N  N  25.266   -4.092  36.266    4.867   1.016   3.162  C17   0CR   20  
0CR  C18   C18   C  0  1  Y  N  N  25.281   -5.567  35.928    4.792   2.139   2.356  C18   0CR   21  
0CR  C19   C19   C  0  1  Y  N  N  23.961   -6.233  35.309    3.836   3.118   2.617  C19   0CR   22  
0CR  C20   C20   C  0  1  Y  N  N  22.771   -5.322  35.087    2.962   2.960   3.680  C20   0CR   23  
0CR  C21   C21   C  0  1  Y  N  N  22.781   -3.794  35.436    3.039   1.834   4.479  C21   0CR   24  
0CR  C22   C22   C  0  1  N  N  N  29.075   -3.662  28.149    1.108  -1.271  -4.503  C22   0CR   25  
0CR  C23   C23   C  0  1  Y  N  N  28.963   -4.461  29.469    2.046  -0.273  -3.873  C23   0CR   26  
0CR  C24   C24   C  0  1  Y  N  N  29.407   -3.666  30.714    3.275  -0.689  -3.396  C24   0CR   27  
0CR  C25   C25   C  0  1  Y  N  N  29.395   -4.180  32.090    4.137   0.225  -2.813  C25   0CR   28  
0CR  C26   C26   C  0  1  Y  N  N  28.885   -5.679  32.344    3.763   1.561  -2.709  C26   0CR   29  
0CR  C27   C27   C  0  1  Y  N  N  28.439   -6.495  31.109    2.532   1.972  -3.192  C27   0CR   30  
0CR  C28   C28   C  0  1  Y  N  N  28.460   -5.924  29.635    1.675   1.055  -3.773  C28   0CR   31  
0CR  C29   C29   C  0  1  N  N  N  27.941   -6.921  28.404    0.335   1.505  -4.296  C29   0CR   32  
0CR  C30   C30   C  0  1  Y  N  N  26.328   -6.699  28.397   -0.629   1.645  -3.145  C30   0CR   33  
0CR  C31   C31   C  0  1  Y  N  N  25.541   -7.686  29.345   -0.584   2.770  -2.342  C31   0CR   34  
0CR  C32   C32   C  0  1  Y  N  N  24.069   -7.664  29.507   -1.466   2.899  -1.281  C32   0CR   35  
0CR  C33   C33   C  0  1  Y  N  N  23.241   -6.603  28.698   -2.396   1.896  -1.029  C33   0CR   36  
0CR  C34   C34   C  0  1  Y  N  N  23.956   -5.628  27.762   -2.439   0.775  -1.841  C34   0CR   37  
0CR  C35   C35   C  0  1  Y  N  N  25.524   -5.627  27.563   -1.554   0.650  -2.894  C35   0CR   38  
0CR  C36   C36   C  0  1  N  N  N  26.143   -4.518  26.522   -1.598  -0.576  -3.772  C36   0CR   39  
0CR  C37   C37   C  0  1  Y  N  N  26.416   -3.164  27.161   -0.897  -1.712  -3.072  C37   0CR   40  
0CR  C38   C38   C  0  1  Y  N  N  25.259   -2.075  27.063   -1.552  -2.420  -2.081  C38   0CR   41  
0CR  C39   C39   C  0  1  Y  N  N  25.398   -0.706  27.646   -0.908  -3.460  -1.430  C39   0CR   42  
0CR  C40   C40   C  0  1  Y  N  N  26.715   -0.349  28.366    0.399  -3.788  -1.779  C40   0CR   43  
0CR  C41   C41   C  0  1  Y  N  N  27.827   -1.392  28.461    1.046  -3.079  -2.778  C41   0CR   44  
0CR  C42   C42   C  0  1  Y  N  N  27.751   -2.764  27.904    0.399  -2.044  -3.421  C42   0CR   45  
0CR  C46   C46   C  0  1  N  N  N  21.298   -6.414  30.110   -2.820   1.531   1.282  C46   0CR   46  
0CR  C47   C47   C  0  1  N  N  N  20.486   -5.384  30.771   -2.048   2.632   2.010  C47   0CR   47  
0CR  C51   C51   C  0  1  N  N  N  23.445   -8.805  31.787   -0.442   4.993  -0.810  C51   0CR   48  
0CR  C52   C52   C  0  1  N  N  N  26.843    1.105  30.312    1.788  -4.457   0.031  C52   0CR   49  
0CR  C56   C56   C  0  1  N  N  N  29.025   -2.238  33.651    5.662  -1.570  -2.482  C56   0CR   50  
0CR  C57   C57   C  0  1  N  N  N  27.407   -6.749  35.369    5.259   1.701   0.066  C57   0CR   51  
0CR  C58   C58   C  0  1  N  N  N  19.668   -1.366  28.719   -3.173  -1.572   3.889  C58   0CR   52  
0CR  C59   C59   C  0  1  N  N  N  23.557    0.656  28.835   -2.891  -3.763  -0.153  C59   0CR   53  
0CR  C60   C60   C  0  1  N  N  N  26.909    2.441  31.169    0.834  -4.270   1.212  C60   0CR   54  
0CR  O01   O01   O  0  1  N  N  N  19.956   -4.098  30.370   -2.196   2.466   3.422  O01   0CR   55  
0CR  O02   O02   O  0  1  N  N  N  20.972   -1.270  29.305   -2.887  -0.183   3.715  O02   0CR   56  
0CR  O03   O03   O  0  1  N  N  N  23.281   -8.538  30.358   -1.423   4.004  -0.490  O03   0CR   57  
0CR  O04   O04   O  0  1  N  N  N  26.964    2.573  32.624    1.507  -4.609   2.427  O04   0CR   58  
0CR  O05   O05   O  0  1  N  N  N  28.617    0.881  34.829    4.083  -3.912   1.748  O05   0CR   59  
0CR  O06   O06   O  0  1  N  N  N  24.354    0.346  27.579   -1.551  -4.157  -0.456  O06   0CR   60  
0CR  O07   O07   O  0  1  N  N  N  26.592   -6.154  36.248    5.648   2.287   1.310  O07   0CR   61  
0CR  O08   O08   O  0  1  N  N  N  23.690   -7.654  34.889    3.762   4.225   1.831  O08   0CR   62  
0CR  O09   O09   O  0  1  N  N  N  29.800   -3.445  33.237    5.346  -0.183  -2.342  O09   0CR   63  
0CR  O10   O10   O  0  1  N  N  N  28.881   -6.160  33.755    4.605   2.461  -2.134  O10   0CR   64  
0CR  O11   O11   O  0  1  N  N  N  21.801   -6.658  28.901   -3.261   2.017   0.013  O11   0CR   65  
0CR  O12   O12   O  0  1  N  N  N  26.781    0.912  28.872    1.038  -4.802  -1.137  O12   0CR   66  
0CR  C61   C61   C  0  1  Y  N  N  12.848   -5.720  23.499  -11.430  -0.446  -1.481  C61   0CR   67  
0CR  C62   C62   C  0  1  Y  N  N  14.255   -6.426  23.349  -10.183   0.065  -1.789  C62   0CR   68  
0CR  C64   C64   C  0  1  Y  N  N  15.542   -5.615  23.764   -9.057  -0.433  -1.161  C64   0CR   69  
0CR  C65   C65   C  0  1  Y  N  N  15.445   -4.110  24.328   -9.178  -1.443  -0.225  C65   0CR   70  
0CR  C66   C66   C  0  1  Y  N  N  14.068   -3.438  24.478  -10.425  -1.954   0.084  C66   0CR   71  
0CR  C67   C67   C  0  1  Y  N  N  12.782   -4.238  24.065  -11.551  -1.456  -0.545  C67   0CR   72  
0CR  C68   C68   C  0  1  N  N  N  16.549   -3.192  24.756   -7.950  -1.987   0.459  C68   0CR   73  
0CR  C69   C69   C  0  1  N  N  N  18.027   -3.645  24.686   -7.679  -1.186   1.734  C69   0CR   74  
0CR  O13   O13   O  0  1  N  N  N  11.352   -7.847  23.918  -13.854  -0.823  -2.200  O13   0CR   75  
0CR  O14   O14   O  0  1  N  N  N  10.201   -5.831  23.198  -12.426   0.761  -3.503  O14   0CR   76  
0CR  S1    S1    S  0  1  N  N  N  11.468   -6.655  23.010  -12.866   0.195  -2.276  S1    0CR   77  
0CR  C70   C70   C  0  1  N  N  N  27.655   -5.788  34.451    4.433   2.709  -0.737  C70   0CR   78  
0CR  C71   C71   C  0  1  Y  N  N  19.650   -2.137  27.524   -4.539  -1.878   3.329  C71   0CR   79  
0CR  C72   C72   C  0  1  Y  N  N  18.535   -2.399  26.756   -5.390  -1.002   2.746  C72   0CR   80  
0CR  N4    N4    N  0  1  Y  N  N  18.901   -3.139  25.741   -6.486  -1.715   2.399  N4    0CR   81  
0CR  CT5   CT5   C  0  1  N  N  N  29.372    1.702  34.125    5.413  -3.489   1.442  CT5   0CR   82  
0CR  CN5   CN5   C  0  1  Y  N  N  30.253    1.407  33.242    5.970  -4.343   0.332  CN5   0CR   83  
0CR  CN6   CN6   C  0  1  Y  N  N  30.521    2.153  32.093    5.339  -5.360  -0.301  CN6   0CR   84  
0CR  NN7   NN7   N  0  1  Y  N  N  31.117    0.324  33.220    7.181  -4.242  -0.225  NN7   0CR   85  
0CR  NN8   NN8   N  0  1  Y  N  N  31.899    0.351  32.136    7.296  -5.140  -1.139  NN8   0CR   86  
0CR  NN9   NN9   N  0  1  Y  N  N  31.514    1.500  31.442    6.214  -5.833  -1.218  NN9   0CR   87  
0CR  CI5   CI5   C  0  1  N  N  N  32.129    1.901  30.194    5.971  -6.942  -2.144  CI5   0CR   88  
0CR  CI6   CI6   C  0  1  N  N  N  32.114    0.866  28.974    6.220  -6.471  -3.579  CI6   0CR   89  
0CR  CO5   CO5   C  0  1  N  N  N  33.369    0.080  28.727    5.970  -7.612  -4.532  CO5   0CR   90  
0CR  O51   O51   O  0  1  N  N  N  34.258   -0.694  29.370    6.127  -7.430  -5.852  O51   0CR   91  
0CR  O52   O52   O  0  1  N  N  N  33.843    0.089  27.490    5.627  -8.690  -4.107  O52   0CR   92  
0CR  CO3   CO3   C  0  1  N  N  N  28.118  -12.338  39.691    3.713   9.105  -3.902  CO3   0CR   93  
0CR  O31   O31   O  0  1  N  N  N  27.425  -12.078  40.722    3.000   9.447  -4.986  O31   0CR   94  
0CR  O32   O32   O  0  1  N  N  N  28.882  -13.400  39.682    4.910   9.269  -3.890  O32   0CR   95  
0CR  CI3   CI3   C  0  1  N  N  N  27.055  -11.793  37.750    4.056   8.220  -1.611  CI3   0CR   96  
0CR  CI4   CI4   C  0  1  N  N  N  28.049  -11.405  38.479    3.022   8.518  -2.699  CI4   0CR   97  
0CR  NN4   NN4   N  0  1  Y  N  N  24.870   -9.083  37.890    2.044   7.422   1.174  NN4   0CR   98  
0CR  NN5   NN5   N  0  1  Y  N  N  25.602   -9.981  38.440    2.401   8.180   0.198  NN5   0CR   99  
0CR  NN6   NN6   N  0  1  Y  N  N  26.211  -10.750  37.547    3.383   7.649  -0.441  NN6   0CR  100  
0CR  CT3   CT3   C  0  1  N  N  N  24.526   -8.697  35.353    2.757   5.186   2.158  CT3   0CR  101  
0CR  CN3   CN3   C  0  1  Y  N  N  24.939   -9.194  36.515    2.825   6.335   1.186  CN3   0CR  102  
0CR  CN4   CN4   C  0  1  Y  N  N  25.812  -10.280  36.311    3.688   6.472   0.152  CN4   0CR  103  
0CR  HN1   HN1   H  0  1  N  N  N  11.121   -7.717  21.119  -13.885   2.193  -1.769  HN1   0CR  104  
0CR  HN1A  HN1A  H  0  0  N  N  N  12.014   -6.367  20.903  -13.278   1.447  -0.392  HN1A  0CR  105  
0CR  H01   H01   H  0  1  N  N  N  20.616   -3.661  35.282    1.944   2.620   6.133  H01   0CR  106  
0CR  H01A  H01A  H  0  0  N  N  N  21.430   -2.137  35.832    2.489   0.938   6.336  H01A  0CR  107  
0CR  H03   H03   H  0  1  N  N  N  20.412   -4.359  33.046    0.145   3.097   4.412  H03   0CR  108  
0CR  H06   H06   H  0  1  N  N  N  22.111    0.317  31.538   -1.065  -1.661   4.878  H06   0CR  109  
0CR  H08   H08   H  0  1  N  N  N  22.254    1.052  33.711    2.120  -0.586   6.455  H08   0CR  110  
0CR  H08A  H08A  H  0  0  N  N  N  22.178   -0.070  35.172    0.857  -1.842   6.481  H08A  0CR  111  
0CR  H10   H10   H  0  1  N  N  N  24.181    1.828  32.730    0.475  -3.199   4.377  H10   0CR  112  
0CR  H13   H13   H  0  1  N  N  N  26.984   -0.808  36.240    5.069  -1.916   3.127  H13   0CR  113  
0CR  H15   H15   H  0  1  N  N  N  25.076   -1.704  37.305    3.574  -0.165   6.045  H15   0CR  114  
0CR  H15A  H15A  H  0  0  N  N  N  23.351   -1.294  36.834    5.120  -0.608   5.280  H15A  0CR  115  
0CR  H17   H17   H  0  1  N  N  N  26.163   -3.663  36.688    5.610   0.257   2.963  H17   0CR  116  
0CR  H20   H20   H  0  1  N  N  N  21.871   -5.747  34.667    2.220   3.718   3.885  H20   0CR  117  
0CR  H22   H22   H  0  1  N  N  N  29.952   -3.000  28.204    0.374  -0.745  -5.114  H22   0CR  118  
0CR  H22A  H22A  H  0  0  N  N  N  29.190   -4.367  27.312    1.676  -1.959  -5.129  H22A  0CR  119  
0CR  H24   H24   H  0  1  N  N  N  29.753   -2.654  30.562    3.563  -1.727  -3.478  H24   0CR  120  
0CR  H27   H27   H  0  1  N  N  N  28.095   -7.507  31.261    2.240   3.009  -3.115  H27   0CR  121  
0CR  H29   H29   H  0  1  N  N  N  28.392   -6.642  27.440    0.444   2.466  -4.798  H29   0CR  122  
0CR  H29A  H29A  H  0  0  N  N  N  28.204   -7.972  28.596   -0.046   0.766  -5.002  H29A  0CR  123  
0CR  H31   H31   H  0  1  N  N  N  26.106   -8.416  29.905    0.138   3.547  -2.541  H31   0CR  124  
0CR  H34   H34   H  0  1  N  N  N  23.365   -4.910  27.214   -3.162  -0.004  -1.650  H34   0CR  125  
0CR  H36   H36   H  0  1  N  N  N  27.094   -4.909  26.132   -2.635  -0.850  -3.963  H36   0CR  126  
0CR  H36A  H36A  H  0  0  N  N  N  25.417   -4.371  25.708   -1.096  -0.365  -4.716  H36A  0CR  127  
0CR  H38   H38   H  0  1  N  N  N  24.341   -2.335  26.557   -2.566  -2.161  -1.814  H38   0CR  128  
0CR  H41   H41   H  0  1  N  N  N  28.736   -1.109  28.972    2.058  -3.336  -3.054  H41   0CR  129  
0CR  H46   H46   H  0  1  N  N  N  22.218   -6.368  30.711   -2.171   0.668   1.135  H46   0CR  130  
0CR  H47   H47   H  0  1  N  N  N  19.569   -5.941  31.013   -0.992   2.571   1.746  H47   0CR  131  
0CR  H51   H51   H  0  1  N  N  N  22.676   -9.518  32.118   -0.615   5.363  -1.820  H51   0CR  132  
0CR  H51A  H51A  H  0  0  N  N  N  24.443   -9.232  31.968   -0.515   5.820  -0.103  H51A  0CR  133  
0CR  H51B  H51B  H  0  0  N  N  N  23.340   -7.866  32.350    0.553   4.551  -0.750  H51B  0CR  134  
0CR  H52   H52   H  0  1  N  N  N  27.771    0.585  30.592    2.332  -3.530  -0.147  H52   0CR  135  
0CR  H56   H56   H  0  1  N  N  N  29.480   -1.801  34.552    6.652  -1.760  -2.067  H56   0CR  136  
0CR  H56A  H56A  H  0  0  N  N  N  29.038   -1.498  32.838    4.924  -2.167  -1.947  H56A  0CR  137  
0CR  H56B  H56B  H  0  0  N  N  N  27.986   -2.526  33.868    5.653  -1.840  -3.538  H56B  0CR  138  
0CR  H57   H57   H  0  1  N  N  N  28.335   -7.091  35.851    6.149   1.428  -0.501  H57   0CR  139  
0CR  H57A  H57A  H  0  0  N  N  N  26.929   -7.627  34.910    4.661   0.810   0.255  H57A  0CR  140  
0CR  H58   H58   H  0  1  N  N  N  18.996   -1.843  29.448   -2.424  -2.166   3.365  H58   0CR  141  
0CR  H58A  H58A  H  0  0  N  N  N  19.321   -0.350  28.480   -3.153  -1.817   4.951  H58A  0CR  142  
0CR  H59   H59   H  0  1  N  N  N  22.829    1.453  28.621   -3.286  -4.398   0.640  H59   0CR  143  
0CR  H59A  H59A  H  0  0  N  N  N  23.024   -0.249  29.164   -2.898  -2.724   0.177  H59A  0CR  144  
0CR  H59B  H59B  H  0  0  N  N  N  24.241    0.988  29.630   -3.510  -3.866  -1.044  H59B  0CR  145  
0CR  H60   H60   H  0  1  N  N  N  27.836    2.925  30.828    0.509  -3.230   1.255  H60   0CR  146  
0CR  H62   H62   H  0  1  N  N  N  14.332   -7.435  22.973  -10.089   0.854  -2.521  H62   0CR  147  
0CR  H64   H64   H  0  1  N  N  N  16.512   -6.080  23.668   -8.083  -0.034  -1.402  H64   0CR  148  
0CR  H66   H66   H  0  1  N  N  N  13.988   -2.432  24.862  -10.519  -2.743   0.815  H66   0CR  149  
0CR  H67   H67   H  0  1  N  N  N  11.818   -3.763  24.170  -12.525  -1.856  -0.304  H67   0CR  150  
0CR  H68   H68   H  0  1  N  N  N  16.474   -2.308  24.106   -8.111  -3.034   0.715  H68   0CR  151  
0CR  H68A  H68A  H  0  0  N  N  N  16.355   -2.961  25.814   -7.094  -1.904  -0.211  H68A  0CR  152  
0CR  H69   H69   H  0  1  N  N  N  18.037   -4.743  24.750   -7.519  -0.139   1.478  H69   0CR  153  
0CR  H69A  H69A  H  0  0  N  N  N  18.433   -3.293  23.726   -8.535  -1.269   2.404  H69A  0CR  154  
0CR  H70   H70   H  0  1  N  N  N  27.780   -4.813  34.945    3.380   2.605  -0.476  H70   0CR  155  
0CR  H70A  H70A  H  0  0  N  N  N  26.820   -5.718  33.739    4.767   3.720  -0.504  H70A  0CR  156  
0CR  H72   H72   H  0  1  N  N  N  17.532   -2.053  26.958   -5.227   0.054   2.589  H72   0CR  157  
0CR  HT5   HT5   H  0  1  N  N  N  28.644    2.314  33.572    5.399  -2.446   1.126  HT5   0CR  158  
0CR  HT5A  HT5A  H  0  0  N  N  N  29.943    2.249  34.889    6.040  -3.592   2.329  HT5A  0CR  159  
0CR  HN6   HN6   H  0  1  N  N  N  30.035    3.067  31.785    4.339  -5.721  -0.111  HN6   0CR  160  
0CR  HI5   HI5   H  0  1  N  N  N  31.592    2.798  29.852    6.645  -7.765  -1.910  HI5   0CR  161  
0CR  HI5A  HI5A  H  0  0  N  N  N  33.186    2.110  30.417    4.938  -7.277  -2.046  HI5A  0CR  162  
0CR  HI6   HI6   H  0  1  N  N  N  31.315    0.139  29.179    5.546  -5.648  -3.813  HI6   0CR  163  
0CR  HI6A  HI6A  H  0  0  N  N  N  31.914    1.447  28.062    7.252  -6.136  -3.677  HI6A  0CR  164  
0CR  HO51  HO51  H  0  0  N  N  N  34.926   -0.984  28.760    5.955  -8.191  -6.424  HO51  0CR  165  
0CR  HO31  HO31  H  0  0  N  N  N  27.577  -12.744  41.382    3.487   9.820  -5.733  HO31  0CR  166  
0CR  HI3   HI3   H  0  1  N  N  N  27.430  -12.156  36.782    4.789   7.509  -1.992  HI3   0CR  167  
0CR  HI3A  HI3A  H  0  0  N  N  N  26.519  -12.605  38.263    4.559   9.144  -1.326  HI3A  0CR  168  
0CR  HI4   HI4   H  0  1  N  N  N  28.985  -11.460  37.904    2.288   9.229  -2.318  HI4   0CR  169  
0CR  HI4A  HI4A  H  0  0  N  N  N  27.896  -10.366  38.808    2.518   7.594  -2.984  HI4A  0CR  170  
0CR  HT3   HT3   H  0  1  N  N  N  24.021   -9.574  34.922    1.774   4.719   2.100  HT3   0CR  171  
0CR  HT3A  HT3A  H  0  0  N  N  N  25.486   -8.409  34.899    2.924   5.556   3.170  HT3A  0CR  172  
0CR  HN4   HN4   H  0  1  N  N  N  26.117  -10.677  35.354    4.464   5.780  -0.140  HN4   0CR  173  
0CR  H71   H71   H  0  1  N  N  N  20.662   -7.300  30.251   -3.684   1.237   1.878  H71   0CR  174  
0CR  H721  H721  H  0  0  N  N  N  21.122   -5.110  31.626   -2.440   3.606   1.717  H721  0CR  175  
0CR  H73   H73   H  0  1  N  N  N  25.917    0.629  30.666    2.494  -5.256   0.257  H73   0CR  176  
0CR  H74   H74   H  0  1  N  N  N  25.987    2.974  30.893   -0.034  -4.917   1.085  H74   0CR  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
0CR  N1   S1    SING  N  N    1  
0CR  N1   HN1   SING  N  N    2  
0CR  N1   HN1A  SING  N  N    3  
0CR  N2   C71   SING  Y  N    4  
0CR  N3   N2    DOUB  Y  N    5  
0CR  C01  C21   SING  N  N    6  
0CR  C01  H01   SING  N  N    7  
0CR  C01  H01A  SING  N  N    8  
0CR  C02  C01   SING  N  N    9  
0CR  C03  C02   DOUB  Y  N   10  
0CR  C03  H03   SING  N  N   11  
0CR  C04  C03   SING  Y  N   12  
0CR  C05  C04   DOUB  Y  N   13  
0CR  C05  C06   SING  Y  N   14  
0CR  C06  C07   DOUB  Y  N   15  
0CR  C06  H06   SING  N  N   16  
0CR  C07  C02   SING  Y  N   17  
0CR  C07  C08   SING  N  N   18  
0CR  C08  C09   SING  N  N   19  
0CR  C08  H08   SING  N  N   20  
0CR  C08  H08A  SING  N  N   21  
0CR  C09  C14   SING  Y  N   22  
0CR  C10  C09   DOUB  Y  N   23  
0CR  C10  C11   SING  Y  N   24  
0CR  C10  H10   SING  N  N   25  
0CR  C11  C12   DOUB  Y  N   26  
0CR  C12  O05   SING  N  N   27  
0CR  C12  C13   SING  Y  N   28  
0CR  C13  H13   SING  N  N   29  
0CR  C14  C13   DOUB  Y  N   30  
0CR  C14  C15   SING  N  N   31  
0CR  C15  H15   SING  N  N   32  
0CR  C15  H15A  SING  N  N   33  
0CR  C16  C15   SING  N  N   34  
0CR  C16  C17   SING  Y  N   35  
0CR  C17  H17   SING  N  N   36  
0CR  C18  C17   DOUB  Y  N   37  
0CR  C18  O07   SING  N  N   38  
0CR  C19  C18   SING  Y  N   39  
0CR  C20  C19   DOUB  Y  N   40  
0CR  C20  C21   SING  Y  N   41  
0CR  C20  H20   SING  N  N   42  
0CR  C21  C16   DOUB  Y  N   43  
0CR  C22  C23   SING  N  N   44  
0CR  C22  H22   SING  N  N   45  
0CR  C22  H22A  SING  N  N   46  
0CR  C23  C28   DOUB  Y  N   47  
0CR  C23  C24   SING  Y  N   48  
0CR  C24  C25   DOUB  Y  N   49  
0CR  C24  H24   SING  N  N   50  
0CR  C25  C26   SING  Y  N   51  
0CR  C25  O09   SING  N  N   52  
0CR  C26  O10   SING  N  N   53  
0CR  C27  C26   DOUB  Y  N   54  
0CR  C27  H27   SING  N  N   55  
0CR  C28  C27   SING  Y  N   56  
0CR  C29  C28   SING  N  N   57  
0CR  C29  H29   SING  N  N   58  
0CR  C29  H29A  SING  N  N   59  
0CR  C30  C29   SING  N  N   60  
0CR  C30  C31   SING  Y  N   61  
0CR  C31  C32   DOUB  Y  N   62  
0CR  C31  H31   SING  N  N   63  
0CR  C32  O03   SING  N  N   64  
0CR  C33  C32   SING  Y  N   65  
0CR  C33  O11   SING  N  N   66  
0CR  C34  C33   DOUB  Y  N   67  
0CR  C34  H34   SING  N  N   68  
0CR  C35  C30   DOUB  Y  N   69  
0CR  C35  C34   SING  Y  N   70  
0CR  C36  C35   SING  N  N   71  
0CR  C36  C37   SING  N  N   72  
0CR  C36  H36   SING  N  N   73  
0CR  C36  H36A  SING  N  N   74  
0CR  C37  C42   SING  Y  N   75  
0CR  C38  C37   DOUB  Y  N   76  
0CR  C38  C39   SING  Y  N   77  
0CR  C38  H38   SING  N  N   78  
0CR  C39  C40   DOUB  Y  N   79  
0CR  C40  C41   SING  Y  N   80  
0CR  C40  O12   SING  N  N   81  
0CR  C41  H41   SING  N  N   82  
0CR  C42  C22   SING  N  N   83  
0CR  C42  C41   DOUB  Y  N   84  
0CR  C46  C47   SING  N  N   85  
0CR  C46  H46   SING  N  N   86  
0CR  C47  H47   SING  N  N   87  
0CR  C51  H51   SING  N  N   88  
0CR  C51  H51A  SING  N  N   89  
0CR  C51  H51B  SING  N  N   90  
0CR  C52  C60   SING  N  N   91  
0CR  C52  H52   SING  N  N   92  
0CR  C56  H56   SING  N  N   93  
0CR  C56  H56A  SING  N  N   94  
0CR  C56  H56B  SING  N  N   95  
0CR  C57  O07   SING  N  N   96  
0CR  C57  H57   SING  N  N   97  
0CR  C57  H57A  SING  N  N   98  
0CR  C58  O02   SING  N  N   99  
0CR  C58  H58   SING  N  N  100  
0CR  C58  H58A  SING  N  N  101  
0CR  C59  H59   SING  N  N  102  
0CR  C59  H59A  SING  N  N  103  
0CR  C59  H59B  SING  N  N  104  
0CR  C60  O04   SING  N  N  105  
0CR  C60  H60   SING  N  N  106  
0CR  O01  C04   SING  N  N  107  
0CR  O01  C47   SING  N  N  108  
0CR  O02  C05   SING  N  N  109  
0CR  O03  C51   SING  N  N  110  
0CR  O04  C11   SING  N  N  111  
0CR  O06  C39   SING  N  N  112  
0CR  O06  C59   SING  N  N  113  
0CR  O08  C19   SING  N  N  114  
0CR  O08  CT3   SING  N  N  115  
0CR  O09  C56   SING  N  N  116  
0CR  O10  C70   SING  N  N  117  
0CR  O11  C46   SING  N  N  118  
0CR  O12  C52   SING  N  N  119  
0CR  C61  C67   SING  Y  N  120  
0CR  C62  C61   DOUB  Y  N  121  
0CR  C62  C64   SING  Y  N  122  
0CR  C62  H62   SING  N  N  123  
0CR  C64  C65   DOUB  Y  N  124  
0CR  C64  H64   SING  N  N  125  
0CR  C65  C66   SING  Y  N  126  
0CR  C65  C68   SING  N  N  127  
0CR  C66  H66   SING  N  N  128  
0CR  C67  C66   DOUB  Y  N  129  
0CR  C67  H67   SING  N  N  130  
0CR  C68  H68   SING  N  N  131  
0CR  C68  H68A  SING  N  N  132  
0CR  C69  C68   SING  N  N  133  
0CR  C69  N4    SING  N  N  134  
0CR  C69  H69   SING  N  N  135  
0CR  C69  H69A  SING  N  N  136  
0CR  S1   C61   SING  N  N  137  
0CR  S1   O13   DOUB  N  N  138  
0CR  S1   O14   DOUB  N  N  139  
0CR  C70  C57   SING  N  N  140  
0CR  C70  H70   SING  N  N  141  
0CR  C70  H70A  SING  N  N  142  
0CR  C71  C58   SING  N  N  143  
0CR  C72  C71   DOUB  Y  N  144  
0CR  C72  H72   SING  N  N  145  
0CR  N4   N3    SING  Y  N  146  
0CR  N4   C72   SING  Y  N  147  
0CR  CT5  O05   SING  N  N  148  
0CR  CT5  HT5   SING  N  N  149  
0CR  CT5  HT5A  SING  N  N  150  
0CR  CN5  CT5   SING  N  N  151  
0CR  CN6  CN5   DOUB  Y  N  152  
0CR  CN6  HN6   SING  N  N  153  
0CR  NN7  CN5   SING  Y  N  154  
0CR  NN8  NN7   DOUB  Y  N  155  
0CR  NN9  CN6   SING  Y  N  156  
0CR  NN9  NN8   SING  Y  N  157  
0CR  CI5  NN9   SING  N  N  158  
0CR  CI5  HI5   SING  N  N  159  
0CR  CI5  HI5A  SING  N  N  160  
0CR  CI6  CI5   SING  N  N  161  
0CR  CI6  HI6   SING  N  N  162  
0CR  CI6  HI6A  SING  N  N  163  
0CR  CO5  CI6   SING  N  N  164  
0CR  CO5  O51   SING  N  N  165  
0CR  O51  HO51  SING  N  N  166  
0CR  O52  CO5   DOUB  N  N  167  
0CR  CO3  O31   SING  N  N  168  
0CR  O31  HO31  SING  N  N  169  
0CR  O32  CO3   DOUB  N  N  170  
0CR  CI3  CI4   SING  N  N  171  
0CR  CI3  HI3   SING  N  N  172  
0CR  CI3  HI3A  SING  N  N  173  
0CR  CI4  CO3   SING  N  N  174  
0CR  CI4  HI4   SING  N  N  175  
0CR  CI4  HI4A  SING  N  N  176  
0CR  NN4  NN5   DOUB  Y  N  177  
0CR  NN6  CI3   SING  N  N  178  
0CR  NN6  NN5   SING  Y  N  179  
0CR  CT3  CN3   SING  N  N  180  
0CR  CT3  HT3   SING  N  N  181  
0CR  CT3  HT3A  SING  N  N  182  
0CR  CN3  NN4   SING  Y  N  183  
0CR  CN4  NN6   SING  Y  N  184  
0CR  CN4  CN3   DOUB  Y  N  185  
0CR  CN4  HN4   SING  N  N  186  
0CR  C46  H71   SING  N  N  187  
0CR  C47  H721  SING  N  N  188  
0CR  C52  H73   SING  N  N  189  
0CR  C60  H74   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
0CR  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"  
0CR  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"  
0CR  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"  
0CR  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"  
0CR  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"  
0CR  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)"  
0CR  InChIKey          InChI                 1.03   SAIYTGCUDKIERP-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          0CR
_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
0CR  "Create component"      2008-04-28  RCSB  
0CR  "Modify aromatic_flag"  2011-06-04  RCSB  
0CR  "Modify descriptor"     2011-06-04  RCSB  
0CR  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     0CR
_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  ?
_pdbx_chem_comp_synonyms.type        ?
##
