data_0CR
# 
_chem_comp.id                                    0CR 
_chem_comp.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
;
_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                         "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-yl)propanoic acid]-cryptophane-A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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 -13.404 1.451  -1.348 N1   0CR 1   
0CR N2   N2   N 0 1 Y N N 20.710 -2.778  26.886 -5.133  -3.063 3.321  N2   0CR 2   
0CR N3   N3   N 0 1 Y N N 20.245 -3.391  25.793 -6.285  -2.934 2.763  N3   0CR 3   
0CR C01  C01  C 0 1 N N N 21.472 -2.986  35.134 2.097   1.673  5.635  C01  0CR 4   
0CR C02  C02  C 0 1 Y N N 21.394 -2.440  33.737 0.770   1.180  5.119  C02  0CR 5   
0CR C03  C03  C 0 1 Y N N 20.758 -3.395  32.704 -0.108  2.063  4.517  C03  0CR 6   
0CR C04  C04  C 0 1 Y N N 20.596 -3.059  31.263 -1.327  1.611  4.040  C04  0CR 7   
0CR C05  C05  C 0 1 Y N N 21.131 -1.591  30.775 -1.672  0.269  4.178  C05  0CR 8   
0CR C06  C06  C 0 1 Y N N 21.761 -0.654  31.854 -0.787  -0.611 4.780  C06  0CR 9   
0CR C07  C07  C 0 1 Y N N 21.908 -1.010  33.273 0.434   -0.156 5.240  C07  0CR 10  
0CR C08  C08  C 0 1 N N N 22.579 0.103   34.162 1.410   -1.125 5.860  C08  0CR 11  
0CR C09  C09  C 0 1 Y N N 24.055 0.267   34.364 2.123   -1.870 4.760  C09  0CR 12  
0CR C10  C10  C 0 1 Y N N 24.773 1.287   33.454 1.486   -2.909 4.106  C10  0CR 13  
0CR C11  C11  C 0 1 Y N N 26.293 1.580   33.519 2.138   -3.591 3.091  C11  0CR 14  
0CR C12  C12  C 0 1 Y N N 27.137 0.756   34.606 3.435   -3.233 2.738  C12  0CR 15  
0CR C13  C13  C 0 1 Y N N 26.400 -0.263  35.513 4.067   -2.190 3.396  C13  0CR 16  
0CR C14  C14  C 0 1 Y N N 24.884 -0.548  35.442 3.407   -1.507 4.400  C14  0CR 17  
0CR C15  C15  C 0 1 N N N 24.331 -1.664  36.497 4.086   -0.354 5.097  C15  0CR 18  
0CR C16  C16  C 0 1 Y N N 24.090 -3.187  36.054 4.001   0.871  4.221  C16  0CR 19  
0CR C17  C17  C 0 1 Y N N 25.266 -4.092  36.266 4.872   1.019  3.157  C17  0CR 20  
0CR C18  C18  C 0 1 Y N N 25.281 -5.567  35.928 4.794   2.141  2.349  C18  0CR 21  
0CR C19  C19  C 0 1 Y N N 23.961 -6.233  35.309 3.840   3.120  2.612  C19  0CR 22  
0CR C20  C20  C 0 1 Y N N 22.771 -5.322  35.087 2.970   2.965  3.679  C20  0CR 23  
0CR C21  C21  C 0 1 Y N N 22.781 -3.794  35.436 3.050   1.840  4.479  C21  0CR 24  
0CR C22  C22  C 0 1 N N N 29.075 -3.662  28.149 1.088   -1.286 -4.504 C22  0CR 25  
0CR C23  C23  C 0 1 Y N N 28.963 -4.461  29.469 2.034   -0.294 -3.876 C23  0CR 26  
0CR C24  C24  C 0 1 Y N N 29.407 -3.666  30.714 3.260   -0.717 -3.399 C24  0CR 27  
0CR C25  C25  C 0 1 Y N N 29.395 -4.180  32.090 4.130   0.192  -2.819 C25  0CR 28  
0CR C26  C26  C 0 1 Y N N 28.885 -5.679  32.344 3.766   1.532  -2.720 C26  0CR 29  
0CR C27  C27  C 0 1 Y N N 28.439 -6.495  31.109 2.537   1.950  -3.202 C27  0CR 30  
0CR C28  C28  C 0 1 Y N N 28.460 -5.924  29.635 1.673   1.037  -3.779 C28  0CR 31  
0CR C29  C29  C 0 1 N N N 27.941 -6.921  28.404 0.335   1.495  -4.302 C29  0CR 32  
0CR C30  C30  C 0 1 Y N N 26.328 -6.699  28.397 -0.626  1.645  -3.150 C30  0CR 33  
0CR C31  C31  C 0 1 Y N N 25.541 -7.686  29.345 -0.571  2.771  -2.349 C31  0CR 34  
0CR C32  C32  C 0 1 Y N N 24.069 -7.664  29.507 -1.450  2.909  -1.287 C32  0CR 35  
0CR C33  C33  C 0 1 Y N N 23.241 -6.603  28.698 -2.387  1.913  -1.032 C33  0CR 36  
0CR C34  C34  C 0 1 Y N N 23.956 -5.628  27.762 -2.439  0.791  -1.842 C34  0CR 37  
0CR C35  C35  C 0 1 Y N N 25.524 -5.627  27.563 -1.558  0.657  -2.895 C35  0CR 38  
0CR C36  C36  C 0 1 N N N 26.143 -4.518  26.522 -1.612  -0.570 -3.770 C36  0CR 39  
0CR C37  C37  C 0 1 Y N N 26.416 -3.164  27.161 -0.918  -1.710 -3.069 C37  0CR 40  
0CR C38  C38  C 0 1 Y N N 25.259 -2.075  27.063 -1.578  -2.411 -2.076 C38  0CR 41  
0CR C39  C39  C 0 1 Y N N 25.398 -0.706  27.646 -0.940  -3.453 -1.423 C39  0CR 42  
0CR C40  C40  C 0 1 Y N N 26.715 -0.349  28.366 0.364   -3.793 -1.768 C40  0CR 43  
0CR C41  C41  C 0 1 Y N N 27.827 -1.392  28.461 1.018   -3.093 -2.769 C41  0CR 44  
0CR C42  C42  C 0 1 Y N N 27.751 -2.764  27.904 0.375   -2.051 -3.418 C42  0CR 45  
0CR C46  C46  C 0 1 N N N 21.298 -6.414  30.110 -2.810  1.550  1.285  C46  0CR 46  
0CR C47  C47  C 0 1 N N N 20.486 -5.384  30.771 -2.036  2.645  2.020  C47  0CR 47  
0CR C51  C51  C 0 1 N N N 23.445 -8.805  31.787 -0.410  4.997  -0.822 C51  0CR 48  
0CR C52  C52  C 0 1 N N N 26.843 1.105   30.312 1.761   -4.467 0.035  C52  0CR 49  
0CR C56  C56  C 0 1 N N N 29.025 -2.238  33.651 5.642   -1.612 -2.482 C56  0CR 50  
0CR C57  C57  C 0 1 N N N 27.407 -6.749  35.369 5.261   1.690  0.061  C57  0CR 51  
0CR C58  C58  C 0 1 N N N 19.668 -1.366  28.719 -3.159  -1.565 3.899  C58  0CR 52  
0CR C59  C59  C 0 1 N N N 23.557 0.656   28.835 -2.923  -3.739 -0.143 C59  0CR 53  
0CR C60  C60  C 0 1 N N N 26.909 2.441   31.169 0.824   -4.266 1.227  C60  0CR 54  
0CR O01  O01  O 0 1 N N N 19.956 -4.098  30.370 -2.184  2.473  3.431  O01  0CR 55  
0CR O02  O02  O 0 1 N N N 20.972 -1.270  29.305 -2.874  -0.176 3.723  O02  0CR 56  
0CR O03  O03  O 0 1 N N N 23.281 -8.538  30.358 -1.397  4.016  -0.498 O03  0CR 57  
0CR O04  O04  O 0 1 N N N 26.964 2.573   32.624 1.509   -4.602 2.436  O04  0CR 58  
0CR O05  O05  O 0 1 N N N 28.617 0.881   34.829 4.082   -3.906 1.749  O05  0CR 59  
0CR O06  O06  O 0 1 N N N 24.354 0.346   27.579 -1.587  -4.143 -0.446 O06  0CR 60  
0CR O07  O07  O 0 1 N N N 26.592 -6.154  36.248 5.647   2.287  1.301  O07  0CR 61  
0CR O08  O08  O 0 1 N N N 23.690 -7.654  34.889 3.763   4.226  1.824  O08  0CR 62  
0CR O09  O09  O 0 1 N N N 29.800 -3.445  33.237 5.336   -0.223 -2.347 O09  0CR 63  
0CR O10  O10  O 0 1 N N N 28.881 -6.160  33.755 4.615   2.427  -2.149 O10  0CR 64  
0CR O11  O11  O 0 1 N N N 21.801 -6.658  28.901 -3.249  2.043  0.012  O11  0CR 65  
0CR O12  O12  O 0 1 N N N 26.781 0.912   28.872 0.997   -4.809 -1.123 O12  0CR 66  
0CR C61  C61  C 0 1 Y N N 12.848 -5.720  23.499 -11.415 -0.447 -1.475 C61  0CR 67  
0CR C62  C62  C 0 1 Y N N 14.255 -6.426  23.349 -10.168 0.065  -1.783 C62  0CR 68  
0CR C64  C64  C 0 1 Y N N 15.542 -5.615  23.764 -9.042  -0.433 -1.154 C64  0CR 69  
0CR C65  C65  C 0 1 Y N N 15.445 -4.110  24.328 -9.163  -1.442 -0.217 C65  0CR 70  
0CR C66  C66  C 0 1 Y N N 14.068 -3.438  24.478 -10.409 -1.953 0.091  C66  0CR 71  
0CR C67  C67  C 0 1 Y N N 12.782 -4.238  24.065 -11.535 -1.456 -0.538 C67  0CR 72  
0CR C68  C68  C 0 1 N N N 16.549 -3.192  24.756 -7.935  -1.985 0.468  C68  0CR 73  
0CR C69  C69  C 0 1 N N N 18.027 -3.645  24.686 -7.665  -1.183 1.742  C69  0CR 74  
0CR O13  O13  O 0 1 N N N 11.352 -7.847  23.918 -13.839 -0.826 -2.195 O13  0CR 75  
0CR O14  O14  O 0 1 N N N 10.201 -5.831  23.198 -12.411 0.758  -3.498 O14  0CR 76  
0CR S1   S1   S 0 1 N N N 11.468 -6.655  23.010 -12.851 0.192  -2.271 S1   0CR 77  
0CR C70  C70  C 0 1 N N N 27.655 -5.788  34.451 4.442   2.691  -0.755 C70  0CR 78  
0CR C71  C71  C 0 1 Y N N 19.650 -2.137  27.524 -4.524  -1.872 3.339  C71  0CR 79  
0CR C72  C72  C 0 1 Y N N 18.535 -2.399  26.756 -5.376  -0.997 2.754  C72  0CR 80  
0CR N4   N4   N 0 1 Y N N 18.901 -3.139  25.741 -6.471  -1.711 2.408  N4   0CR 81  
0CR CT5  CT5  C 0 1 N N N 29.372 1.702   34.125 5.412   -3.484 1.440  CT5  0CR 82  
0CR CN5  CN5  C 0 1 Y N N 30.253 1.407   33.242 5.965   -4.339 0.328  CN5  0CR 83  
0CR CN6  CN6  C 0 1 Y N N 30.521 2.153   32.093 5.332   -5.355 -0.303 CN6  0CR 84  
0CR NN7  NN7  N 0 1 Y N N 31.117 0.324   33.220 7.175   -4.239 -0.232 NN7  0CR 85  
0CR NN8  NN8  N 0 1 Y N N 31.899 0.351   32.136 7.286   -5.136 -1.147 NN8  0CR 86  
0CR NN9  NN9  N 0 1 Y N N 31.514 1.500   31.442 6.204   -5.829 -1.223 NN9  0CR 87  
0CR CI5  CI5  C 0 1 N N N 32.129 1.901   30.194 5.957   -6.937 -2.149 CI5  0CR 88  
0CR CI6  CI6  C 0 1 N N N 32.114 0.866   28.974 6.203   -6.467 -3.584 CI6  0CR 89  
0CR CO5  CO5  C 0 1 N N N 33.369 0.080   28.727 5.949   -7.607 -4.536 CO5  0CR 90  
0CR O51  O51  O 0 1 N N N 34.258 -0.694  29.370 6.103   -7.425 -5.857 O51  0CR 91  
0CR O52  O52  O 0 1 N N N 33.843 0.089   27.490 5.607   -8.685 -4.111 O52  0CR 92  
0CR CO3  CO3  C 0 1 N N N 28.118 -12.338 39.691 3.694   9.095  -3.918 CO3  0CR 93  
0CR O31  O31  O 0 1 N N N 27.425 -12.078 40.722 2.976   9.434  -5.000 O31  0CR 94  
0CR O32  O32  O 0 1 N N N 28.882 -13.400 39.682 4.891   9.258  -3.911 O32  0CR 95  
0CR CI3  CI3  C 0 1 N N N 27.055 -11.793 37.750 4.044   8.214  -1.627 CI3  0CR 96  
0CR CI4  CI4  C 0 1 N N N 28.049 -11.405 38.479 3.006   8.510  -2.711 CI4  0CR 97  
0CR NN4  NN4  N 0 1 Y N N 24.870 -9.083  37.890 2.043   7.422  1.168  NN4  0CR 98  
0CR NN5  NN5  N 0 1 Y N N 25.602 -9.981  38.440 2.396   8.178  0.189  NN5  0CR 99  
0CR NN6  NN6  N 0 1 Y N N 26.211 -10.750 37.547 3.376   7.645  -0.453 NN6  0CR 100 
0CR CT3  CT3  C 0 1 N N N 24.526 -8.697  35.353 2.759   5.188  2.154  CT3  0CR 101 
0CR CN3  CN3  C 0 1 Y N N 24.939 -9.194  36.515 2.824   6.335  1.178  CN3  0CR 102 
0CR CN4  CN4  C 0 1 Y N N 25.812 -10.280 36.311 3.684   6.469  0.141  CN4  0CR 103 
0CR HN1  HN1  H 0 1 N N N 11.945 -6.370  20.885 -13.871 2.191  -1.766 HN1  0CR 104 
0CR HN1A HN1A H 0 0 N N N 12.738 -7.649  21.520 -13.264 1.446  -0.388 HN1A 0CR 105 
0CR H01  H01  H 0 1 N N N 20.616 -3.661  35.282 1.959   2.631  6.136  H01  0CR 106 
0CR H01A H01A H 0 0 N N N 21.467 -2.122  35.815 2.505   0.949  6.341  H01A 0CR 107 
0CR H03  H03  H 0 1 N N N 20.412 -4.359  33.046 0.157   3.105  4.419  H03  0CR 108 
0CR H06  H06  H 0 1 N N N 22.111 0.317   31.538 -1.052  -1.652 4.889  H06  0CR 109 
0CR H08  H08  H 0 1 N N N 22.254 1.052   33.711 2.136   -0.577 6.461  H08  0CR 110 
0CR H08A H08A H 0 0 N N N 22.264 -0.214  35.167 0.871   -1.832 6.491  H08A 0CR 111 
0CR H10  H10  H 0 1 N N N 24.181 1.828   32.730 0.482   -3.189 4.387  H10  0CR 112 
0CR H13  H13  H 0 1 N N N 26.984 -0.808  36.240 5.075   -1.912 3.125  H13  0CR 113 
0CR H15  H15  H 0 1 N N N 25.076 -1.704  37.305 3.589   -0.158 6.047  H15  0CR 114 
0CR H15A H15A H 0 0 N N N 23.313 -1.309  36.718 5.132   -0.602 5.277  H15A 0CR 115 
0CR H17  H17  H 0 1 N N N 26.163 -3.663  36.688 5.613   0.259  2.957  H17  0CR 116 
0CR H20  H20  H 0 1 N N N 21.871 -5.747  34.667 2.229   3.723  3.886  H20  0CR 117 
0CR H22  H22  H 0 1 N N N 29.952 -3.000  28.204 0.358   -0.757 -5.116 H22  0CR 118 
0CR H22A H22A H 0 0 N N N 29.179 -4.372  27.315 1.651   -1.980 -5.129 H22A 0CR 119 
0CR H24  H24  H 0 1 N N N 29.753 -2.654  30.562 3.540   -1.757 -3.478 H24  0CR 120 
0CR H27  H27  H 0 1 N N N 28.095 -7.507  31.261 2.253   2.990  -3.128 H27  0CR 121 
0CR H29  H29  H 0 1 N N N 28.392 -6.642  27.440 0.450   2.454  -4.807 H29  0CR 122 
0CR H29A H29A H 0 0 N N N 28.228 -7.972  28.555 -0.052  0.757  -5.005 H29A 0CR 123 
0CR H31  H31  H 0 1 N N N 26.106 -8.416  29.905 0.157   3.543  -2.551 H31  0CR 124 
0CR H34  H34  H 0 1 N N N 23.365 -4.910  27.214 -3.168  0.018  -1.648 H34  0CR 125 
0CR H36  H36  H 0 1 N N N 27.094 -4.909  26.132 -2.652  -0.837 -3.959 H36  0CR 126 
0CR H36A H36A H 0 0 N N N 25.392 -4.359  25.734 -1.111  -0.365 -4.716 H36A 0CR 127 
0CR H38  H38  H 0 1 N N N 24.341 -2.335  26.557 -2.590  -2.146 -1.809 H38  0CR 128 
0CR H41  H41  H 0 1 N N N 28.736 -1.109  28.972 2.029   -3.359 -3.041 H41  0CR 129 
0CR H46  H46  H 0 1 N N N 22.218 -6.368  30.711 -2.164  0.685  1.135  H46  0CR 130 
0CR H47  H47  H 0 1 N N N 19.569 -5.941  31.013 -0.980  2.582  1.756  H47  0CR 131 
0CR H51  H51  H 0 1 N N N 23.486 -9.891  31.955 -0.582  5.366  -1.833 H51  0CR 132 
0CR H51A H51A H 0 0 N N N 24.379 -8.344  32.141 -0.476  5.825  -0.117 H51A 0CR 133 
0CR H51B H51B H 0 0 N N N 22.593 -8.381  32.339 0.582   4.548  -0.764 H51B 0CR 134 
0CR H52  H52  H 0 1 N N N 27.771 0.585   30.592 2.312   -3.546 -0.153 H52  0CR 135 
0CR H56  H56  H 0 1 N N N 28.834 -2.278  34.734 6.630   -1.809 -2.067 H56  0CR 136 
0CR H56A H56A H 0 0 N N N 29.602 -1.332  33.413 4.898   -2.202 -1.945 H56A 0CR 137 
0CR H56B H56B H 0 0 N N N 28.067 -2.215  33.111 5.630   -1.886 -3.537 H56B 0CR 138 
0CR H57  H57  H 0 1 N N N 28.335 -7.091  35.851 6.153   1.408  -0.499 H57  0CR 139 
0CR H57A H57A H 0 0 N N N 26.961 -7.651  34.925 4.660   0.802  0.257  H57A 0CR 140 
0CR H58  H58  H 0 1 N N N 18.996 -1.843  29.448 -2.410  -2.159 3.375  H58  0CR 141 
0CR H58A H58A H 0 0 N N N 19.346 -0.347  28.459 -3.139  -1.809 4.961  H58A 0CR 142 
0CR H59  H59  H 0 1 N N N 24.240 0.731   29.694 -3.322  -4.369 0.652  H59  0CR 143 
0CR H59A H59A H 0 0 N N N 23.025 1.610   28.705 -2.924  -2.699 0.184  H59A 0CR 144 
0CR H59B H59B H 0 0 N N N 22.829 -0.149  29.015 -3.544  -3.841 -1.033 H59B 0CR 145 
0CR H60  H60  H 0 1 N N N 27.836 2.925   30.828 0.506   -3.224 1.268  H60  0CR 146 
0CR H62  H62  H 0 1 N N N 14.332 -7.435  22.973 -10.074 0.853  -2.515 H62  0CR 147 
0CR H64  H64  H 0 1 N N N 16.512 -6.080  23.668 -8.068  -0.033 -1.395 H64  0CR 148 
0CR H66  H66  H 0 1 N N N 13.988 -2.432  24.862 -10.504 -2.741 0.823  H66  0CR 149 
0CR H67  H67  H 0 1 N N N 11.818 -3.763  24.170 -12.509 -1.856 -0.298 H67  0CR 150 
0CR H68  H68  H 0 1 N N N 16.474 -2.308  24.106 -8.095  -3.032 0.724  H68  0CR 151 
0CR H68A H68A H 0 0 N N N 16.373 -3.073  25.835 -7.079  -1.902 -0.202 H68A 0CR 152 
0CR H69  H69  H 0 1 N N N 18.037 -4.743  24.750 -7.504  -0.136 1.485  H69  0CR 153 
0CR H69A H69A H 0 0 N N N 18.423 -3.236  23.745 -8.521  -1.266 2.412  H69A 0CR 154 
0CR H70  H70  H 0 1 N N N 27.780 -4.813  34.945 3.387   2.594  -0.496 H70  0CR 155 
0CR H70A H70A H 0 0 N N N 26.817 -5.701  33.743 4.779   3.703  -0.533 H70A 0CR 156 
0CR H72  H72  H 0 1 N N N 17.532 -2.053  26.958 -5.213  0.059  2.597  H72  0CR 157 
0CR HT5  HT5  H 0 1 N N N 28.644 2.314   33.572 5.399   -2.441 1.124  HT5  0CR 158 
0CR HT5A HT5A H 0 0 N N N 30.036 2.062   34.925 6.041   -3.588 2.324  HT5A 0CR 159 
0CR HN6  HN6  H 0 1 N N N 30.035 3.067   31.785 4.332   -5.715 -0.111 HN6  0CR 160 
0CR HI5  HI5  H 0 1 N N N 31.592 2.798   29.852 6.631   -7.762 -1.916 HI5  0CR 161 
0CR HI5A HI5A H 0 0 N N N 33.194 2.026   30.438 4.925   -7.272 -2.048 HI5A 0CR 162 
0CR HI6  HI6  H 0 1 N N N 31.315 0.139   29.179 5.529   -5.642 -3.816 HI6  0CR 163 
0CR HI6A HI6A H 0 0 N N N 31.978 1.483   28.074 7.235   -6.132 -3.685 HI6A 0CR 164 
0CR HO51 HO51 H 0 0 N N N 34.926 -0.984  28.760 5.929   -8.186 -6.428 HO51 0CR 165 
0CR HO31 HO31 H 0 0 N N N 27.577 -12.744 41.382 3.461   9.806  -5.750 HO31 0CR 166 
0CR HI3  HI3  H 0 1 N N N 27.430 -12.156 36.782 4.776   7.502  -2.009 HI3  0CR 167 
0CR HI3A HI3A H 0 0 N N N 26.519 -12.605 38.262 4.549   9.138  -1.345 HI3A 0CR 168 
0CR HI4  HI4  H 0 1 N N N 28.985 -11.460 37.904 2.275   9.221  -2.329 HI4  0CR 169 
0CR HI4A HI4A H 0 0 N N N 27.911 -10.362 38.800 2.502   7.585  -2.993 HI4A 0CR 170 
0CR HT3  HT3  H 0 1 N N N 24.021 -9.574  34.922 1.776   4.721  2.100  HT3  0CR 171 
0CR HT3A HT3A H 0 0 N N N 25.460 -8.149  35.159 2.930   5.560  3.164  HT3A 0CR 172 
0CR HN4  HN4  H 0 1 N N N 26.117 -10.677 35.354 4.458   5.776  -0.153 HN4  0CR 173 
0CR H71  H71  H 0 1 N N N 20.463 -7.121  29.998 -3.676  1.257  1.879  H71  0CR 174 
0CR H721 H721 H 0 0 N N N 21.293 -4.986  31.403 -2.424  3.621  1.730  H721 0CR 175 
0CR H73  H73  H 0 1 N N N 25.809 0.816   30.553 2.463   -5.271 0.256  H73  0CR 176 
0CR H74  H74  H 0 1 N N N 25.891 2.818   30.992 -0.050  -4.908 1.114  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 N N 120 
0CR C62 C61  DOUB N N 121 
0CR C62 C64  SING N N 122 
0CR C62 H62  SING N N 123 
0CR C64 C65  DOUB Y N 124 
0CR C64 H64  SING Y N 125 
0CR C65 C66  SING Y N 126 
0CR C65 C68  SING N N 127 
0CR C66 H66  SING Y N 128 
0CR C67 C66  DOUB N N 129 
0CR C67 H67  SING Y N 130 
0CR C68 H68  SING N N 131 
0CR C68 H68A SING N N 132 
0CR C69 C68  SING Y 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 N N 144 
0CR C72 H72  SING N N 145 
0CR N4  N3   SING N N 146 
0CR N4  C72  SING N N 147 
0CR CT5 O05  SING Y N 148 
0CR CT5 HT5  SING N N 149 
0CR CT5 HT5A SING Y N 150 
0CR CN5 CT5  SING Y N 151 
0CR CN6 CN5  DOUB N N 152 
0CR CN6 HN6  SING N N 153 
0CR NN7 CN5  SING N N 154 
0CR NN8 NN7  DOUB N N 155 
0CR NN9 CN6  SING Y N 156 
0CR NN9 NN8  SING N N 157 
0CR CI5 NN9  SING Y N 158 
0CR CI5 HI5  SING Y N 159 
0CR CI5 HI5A SING Y N 160 
0CR CI6 CI5  SING Y 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 N N 177 
0CR NN6 CI3  SING N N 178 
0CR NN6 NN5  SING N N 179 
0CR CT3 CN3  SING N N 180 
0CR CT3 HT3  SING Y N 181 
0CR CT3 HT3A SING N N 182 
0CR CN3 NN4  SING Y N 183 
0CR CN4 NN6  SING N N 184 
0CR CN4 CN3  DOUB N N 185 
0CR CN4 HN4  SING N N 186 
0CR C46 H71  SING Y N 187 
0CR C47 H721 SING Y N 188 
0CR C52 H73  SING Y 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              10.04 O=C(O)CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(OC)cc7c(c2)Cc9cc(OC)c8OCCOc5cc(c(cc5OCc3nnn(c3)CCc4ccc(cc4)S(=O)(=O)N)Cc%11cc(OCCOc6c(OC)cc(c(c6)C7)Cc9c8)c(OCc%10nnn(c%10)CCC(=O)O)cc%11C%12)C%13 
0CR InChI            InChI                1.02b 
;InChI=1/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)/f/h85,87H,75H2
;
0CR InChIKey         InChI                1.02b SAIYTGCUDKIERP-PAABGTBJCC 
0CR SMILES_CANONICAL CACTVS               3.341 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               3.341 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" 1.5.0 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" 1.5.0 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 
# 
_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   10.04 
_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)
;
# 
