data_1CR
# 
_chem_comp.id                                    1CR 
_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                         "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.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-12 
_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                     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 1.218  0.342   4.339  C01  1CR 1   
1CR C02  C02  C 0 1 Y N N 26.610 -0.801 28.098 0.631  1.503   3.577  C02  1CR 2   
1CR C03  C03  C 0 1 Y N N 26.000 -1.760 27.109 1.402  2.192   2.659  C03  1CR 3   
1CR C04  C04  C 0 1 Y N N 26.563 -3.079 26.865 0.854  3.254   1.958  C04  1CR 4   
1CR C05  C05  C 0 1 Y N N 27.792 -3.487 27.625 -0.470 3.620   2.176  C05  1CR 5   
1CR C06  C06  C 0 1 Y N N 28.407 -2.545 28.612 -1.234 2.928   3.102  C06  1CR 6   
1CR C07  C07  C 0 1 Y N N 27.868 -1.228 28.878 -0.684 1.869   3.801  C07  1CR 7   
1CR C08  C08  C 0 1 N N N 28.649 -0.372 29.941 -1.523 1.112   4.797  C08  1CR 8   
1CR C09  C09  C 0 1 Y N N 28.281 -0.486 31.404 -2.426 0.148   4.072  C09  1CR 9   
1CR C10  C10  C 0 1 Y N N 28.902 -1.582 32.234 -3.590 0.601   3.475  C10  1CR 10  
1CR C11  C11  C 0 1 Y N N 28.612 -1.782 33.682 -4.417 -0.291  2.807  C11  1CR 11  
1CR C12  C12  C 0 1 Y N N 27.657 -0.830 34.317 -4.068 -1.635  2.737  C12  1CR 12  
1CR C13  C13  C 0 1 Y N N 27.034 0.256  33.519 -2.903 -2.083  3.339  C13  1CR 13  
1CR C14  C14  C 0 1 Y N N 27.309 0.469  32.065 -2.085 -1.189  4.007  C14  1CR 14  
1CR C15  C15  C 0 1 N N N 26.551 1.679  31.352 -0.818 -1.679  4.657  C15  1CR 15  
1CR C16  C16  C 0 1 Y N N 25.163 1.180  30.786 0.251  -1.852  3.609  C16  1CR 16  
1CR C17  C17  C 0 1 Y N N 24.074 1.244  31.745 0.255  -2.977  2.803  C17  1CR 17  
1CR C18  C18  C 0 1 Y N N 22.726 0.860  31.477 1.235  -3.127  1.835  C18  1CR 18  
1CR C19  C19  C 0 1 Y N N 22.376 0.350  30.118 2.207  -2.144  1.674  C19  1CR 19  
1CR C20  C20  C 0 1 Y N N 23.440 0.261  29.107 2.199  -1.024  2.487  C20  1CR 20  
1CR C21  C21  C 0 1 Y N N 24.872 0.665  29.388 1.223  -0.882  3.454  C21  1CR 21  
1CR C22  C22  C 0 1 N N N 21.746 -6.562 33.819 -1.534 -1.539  -5.480 C22  1CR 22  
1CR C23  C23  C 0 1 Y N N 21.880 -6.330 32.323 -0.278 -1.019  -4.830 C23  1CR 23  
1CR C24  C24  C 0 1 Y N N 21.166 -5.133 31.800 0.568  -1.887  -4.162 C24  1CR 24  
1CR C25  C25  C 0 1 Y N N 21.163 -4.729 30.409 1.723  -1.408  -3.566 C25  1CR 25  
1CR C26  C26  C 0 1 Y N N 21.939 -5.588 29.405 2.033  -0.054  -3.643 C26  1CR 26  
1CR C27  C27  C 0 1 Y N N 22.646 -6.776 29.927 1.180  0.811   -4.310 C27  1CR 27  
1CR C28  C28  C 0 1 Y N N 22.651 -7.190 31.381 0.024  0.329   -4.897 C28  1CR 28  
1CR C29  C29  C 0 1 N N N 23.499 -8.534 31.781 -0.914 1.277   -5.598 C29  1CR 29  
1CR C30  C30  C 0 1 Y N N 24.984 -7.890 32.101 -1.765 1.985   -4.573 C30  1CR 30  
1CR C31  C31  C 0 1 Y N N 25.887 -7.680 30.888 -1.236 3.034   -3.844 C31  1CR 31  
1CR C32  C32  C 0 1 Y N N 27.225 -7.127 30.960 -2.011 3.677   -2.890 C32  1CR 32  
1CR C33  C33  C 0 1 Y N N 27.771 -6.737 32.274 -3.325 3.276   -2.679 C33  1CR 33  
1CR C34  C34  C 0 1 Y N N 26.958 -6.911 33.487 -3.851 2.228   -3.417 C34  1CR 34  
1CR C35  C35  C 0 1 Y N N 25.530 -7.491 33.462 -3.067 1.580   -4.355 C35  1CR 35  
1CR C36  C36  C 0 1 N N N 24.751 -7.629 34.865 -3.636 0.415   -5.125 C36  1CR 36  
1CR C37  C37  C 0 1 Y N N 24.090 -6.296 35.236 -3.593 -0.815  -4.254 C37  1CR 37  
1CR C38  C38  C 0 1 Y N N 24.855 -5.381 36.174 -4.555 -1.001  -3.278 C38  1CR 38  
1CR C39  C39  C 0 1 Y N N 24.356 -4.115 36.616 -4.524 -2.136  -2.484 C39  1CR 39  
1CR C40  C40  C 0 1 Y N N 23.021 -3.665 36.134 -3.522 -3.083  -2.664 C40  1CR 40  
1CR C41  C41  C 0 1 Y N N 22.265 -4.550 35.217 -2.556 -2.885  -3.637 C41  1CR 41  
1CR C42  C42  C 0 1 Y N N 22.739 -5.819 34.763 -2.592 -1.750  -4.427 C42  1CR 42  
1CR C46  C46  C 0 1 N N N 28.433 -3.816 34.999 -5.857 1.542   2.337  C46  1CR 43  
1CR C47  C47  C 0 1 N N N 25.608 -1.964 37.171 -5.045 -2.920  -0.299 C47  1CR 44  
1CR C51  C51  C 0 1 N N N 26.394 -1.957 35.924 -5.479 -2.037  0.871  C51  1CR 45  
1CR C52  C52  C 0 1 N N N 20.813 -1.337 30.283 2.736  -2.800  -0.550 C52  1CR 46  
1CR C56  C56  C 0 1 N N N 27.568 -6.203 28.910 -1.876 4.782   -0.785 C56  1CR 47  
1CR C57  C57  C 0 1 N N N 24.769 -3.205 25.380 2.962  3.508   0.886  C57  1CR 48  
1CR C58  C58  C 0 1 N N N 28.723 -5.666 28.177 -0.631 4.782   0.106  C58  1CR 49  
1CR C59  C59  C 0 1 N N N 21.056 2.210  32.671 0.220  -5.201  1.266  C59  1CR 50  
1CR C60  C60  C 0 1 N N N 21.344 -2.499 29.668 3.081  -1.796  -1.653 C60  1CR 51  
1CR O01  O01  O 0 1 N N N 26.014 -4.034 25.919 1.610  3.939   1.058  O01  1CR 52  
1CR O02  O02  O 0 1 N N N 28.175 -4.849 27.198 -1.024 4.645   1.474  O02  1CR 53  
1CR O03  O03  O 0 1 N N N 28.131 -6.889 29.890 -1.484 4.693   -2.156 O03  1CR 54  
1CR O04  O04  O 0 1 N N N 29.197 -2.836 34.506 -5.564 0.148   2.224  O04  1CR 55  
1CR O05  O05  O 0 1 N N N 27.347 -0.980 35.720 -4.870 -2.512  2.074  O05  1CR 56  
1CR O06  O06  O 0 1 N N N 25.099 -3.250 37.542 -5.472 -2.328  -1.528 O06  1CR 57  
1CR O07  O07  O 0 1 N N N 21.843 1.018  32.571 1.248  -4.234  1.044  O07  1CR 58  
1CR O08  O08  O 0 1 N N N 21.063 -0.076 29.676 3.161  -2.280  0.712  O08  1CR 59  
1CR O09  O09  O 0 1 N N N 20.496 -3.589 29.904 2.554  -2.254  -2.901 O09  1CR 60  
1CR O10  O10  O 0 1 N N N 21.926 -5.171 28.002 3.170  0.420   -3.066 O10  1CR 61  
1CR O11  O11  O 0 1 N N N 29.121 -6.197 32.192 -4.091 3.909   -1.751 O11  1CR 62  
1CR O12  O12  O 0 1 N N N 22.590 -2.437 36.610 -3.490 -4.200  -1.888 O12  1CR 63  
1CR C61  C61  C 0 1 Y N N 12.848 -5.720 23.499 12.340 0.461   0.925  C61  1CR 64  
1CR C62  C62  C 0 1 Y N N 14.255 -6.426 23.349 11.774 -0.320  -0.065 C62  1CR 65  
1CR C64  C64  C 0 1 Y N N 15.542 -5.615 23.764 10.697 0.156   -0.789 C64  1CR 66  
1CR C65  C65  C 0 1 Y N N 15.445 -4.110 24.328 10.187 1.413   -0.524 C65  1CR 67  
1CR C66  C66  C 0 1 Y N N 14.068 -3.438 24.478 10.754 2.194   0.465  C66  1CR 68  
1CR C67  C67  C 0 1 Y N N 12.782 -4.238 24.065 11.830 1.718   1.190  C67  1CR 69  
1CR C68  C68  C 0 1 N N N 16.549 -3.192 24.756 9.012  1.931   -1.314 C68  1CR 70  
1CR C69  C69  C 0 1 N N N 16.876 -3.331 26.256 7.712  1.536   -0.612 C69  1CR 71  
1CR N1   N1   N 0 1 N N N 11.865 -7.162 21.491 13.093 -0.945  3.168  N1   1CR 72  
1CR O13  O13  O 0 1 N N N 11.352 -7.847 23.918 14.335 -1.134  1.044  O13  1CR 73  
1CR O14  O14  O 0 1 N N N 10.201 -5.831 23.198 14.391 0.991   2.358  O14  1CR 74  
1CR S1   S1   S 0 1 N N N 11.468 -6.655 23.010 13.708 -0.148  1.853  S1   1CR 75  
1CR C70  C70  C 0 1 N N N 21.460 -4.566 27.019 3.423  1.821   -3.186 C70  1CR 76  
1CR C71  C71  C 0 1 Y N N 20.348 -3.743 26.797 4.717  2.159   -2.491 C71  1CR 77  
1CR C72  C72  C 0 1 Y N N 19.060 -4.205 26.641 5.537  1.299   -1.844 C72  1CR 78  
1CR N2   N2   N 0 1 Y N N 20.289 -2.348 26.691 5.283  3.368   -2.397 N2   1CR 79  
1CR N3   N3   N 0 1 Y N N 18.987 -2.011 26.476 6.379  3.263   -1.731 N3   1CR 80  
1CR N4   N4   N 0 1 Y N N 18.284 -3.189 26.455 6.570  2.040   -1.380 N4   1CR 81  
1CR CT5  CT5  C 0 1 N N N 30.040 -5.016 32.240 -5.432 3.443   -1.589 CT5  1CR 82  
1CR CN5  CN5  C 0 1 Y N N 31.331 -5.013 31.432 -6.122 4.258   -0.526 CN5  1CR 83  
1CR CN6  CN6  C 0 1 Y N N 32.495 -5.731 31.753 -5.589 5.279   0.185  CN6  1CR 84  
1CR NN7  NN7  N 0 1 Y N N 31.593 -4.339 30.268 -7.384 4.119   -0.103 NN7  1CR 85  
1CR NN8  NN8  N 0 1 Y N N 32.860 -4.611 29.835 -7.615 4.992   0.812  NN8  1CR 86  
1CR NN9  NN9  N 0 1 Y N N 33.378 -5.533 30.777 -6.566 5.709   1.017  NN9  1CR 87  
1CR CI5  CI5  C 0 1 N N N 34.725 -6.171 30.768 -6.449 6.803   1.985  CI5  1CR 88  
1CR CI6  CI6  C 0 1 N N N 36.128 -5.434 30.419 -7.556 7.828   1.732  CI6  1CR 89  
1CR CO5  CO5  C 0 1 N N N 36.470 -5.069 28.941 -7.436 8.953   2.728  CO5  1CR 90  
1CR O51  O51  O 0 1 N N N 35.787 -5.286 27.947 -6.556 8.936   3.555  O51  1CR 91  
1CR O52  O52  O 0 1 N N N 37.576 -4.498 28.606 -8.308 9.973   2.696  O52  1CR 92  
1CR CO3  CO3  C 0 1 N N N 26.125 5.402  34.558 -5.198 -10.294 2.189  CO3  1CR 93  
1CR O31  O31  O 0 1 N N N 25.547 6.239  35.296 -5.671 -11.544 2.064  O31  1CR 94  
1CR O32  O32  O 0 1 N N N 26.808 5.788  33.480 -5.402 -9.670  3.203  O32  1CR 95  
1CR CI3  CI3  C 0 1 N N N 24.828 3.177  34.679 -3.994 -8.252  1.460  CI3  1CR 96  
1CR CI4  CI4  C 0 1 N N N 26.015 3.925  34.953 -4.412 -9.670  1.065  CI4  1CR 97  
1CR NN4  NN4  N 0 1 Y N N 22.556 1.368  37.265 -1.753 -7.359  -1.112 NN4  1CR 98  
1CR NN5  NN5  N 0 1 Y N N 23.167 2.522  36.991 -2.178 -8.141  -0.183 NN5  1CR 99  
1CR NN6  NN6  N 0 1 Y N N 23.849 2.435  35.827 -3.230 -7.646  0.367  NN6  1CR 100 
1CR CT3  CT3  C 0 1 N N N 22.415 -1.087 35.998 -2.432 -5.129  -2.131 CT3  1CR 101 
1CR CN3  CN3  C 0 1 Y N N 22.819 0.447  36.269 -2.559 -6.294  -1.184 CN3  1CR 102 
1CR CN4  CN4  C 0 1 Y N N 23.637 1.127  35.370 -3.511 -6.468  -0.238 CN4  1CR 103 
1CR H01  H01  H 0 1 N N N 26.701 1.289  28.402 2.239  0.580   4.637  H01  1CR 104 
1CR H01A H01A H 0 0 N N N 25.352 0.666  27.293 0.616  0.146   5.227  H01A 1CR 105 
1CR H03  H03  H 0 1 N N N 25.117 -1.459 26.564 2.429  1.903   2.489  H03  1CR 106 
1CR H06  H06  H 0 1 N N N 29.290 -2.861 29.148 -2.260 3.217   3.279  H06  1CR 107 
1CR H08  H08  H 0 1 N N N 29.704 -0.673 29.864 -0.872 0.560   5.474  H08  1CR 108 
1CR H08A H08A H 0 0 N N N 28.394 0.667  29.684 -2.128 1.815   5.370  H08A 1CR 109 
1CR H10  H10  H 0 1 N N N 29.594 -2.258 31.753 -3.855 1.646   3.530  H10  1CR 110 
1CR H13  H13  H 0 1 N N N 26.347 0.926  34.014 -2.635 -3.128  3.287  H13  1CR 111 
1CR H15  H15  H 0 1 N N N 26.379 2.483  32.082 -0.486 -0.952  5.398  H15  1CR 112 
1CR H15A H15A H 0 0 N N N 27.167 2.057  30.523 -1.007 -2.635  5.145  H15A 1CR 113 
1CR H17  H17  H 0 1 N N N 24.302 1.610  32.735 -0.503 -3.736  2.929  H17  1CR 114 
1CR H20  H20  H 0 1 N N N 23.190 -0.108 28.123 2.955  -0.262  2.365  H20  1CR 115 
1CR H22  H22  H 0 1 N N N 20.735 -6.235 34.102 -1.890 -0.816  -6.214 H22  1CR 116 
1CR H22A H22A H 0 0 N N N 21.970 -7.630 33.959 -1.321 -2.486  -5.977 H22A 1CR 117 
1CR H24  H24  H 0 1 N N N 20.615 -4.527 32.503 0.328  -2.938  -4.106 H24  1CR 118 
1CR H27  H27  H 0 1 N N N 23.194 -7.387 29.225 1.418  1.863   -4.372 H27  1CR 119 
1CR H29  H29  H 0 1 N N N 23.072 -9.054 32.651 -0.337 2.011   -6.161 H29  1CR 120 
1CR H29A H29A H 0 0 N N N 23.505 -9.310 31.001 -1.556 0.718   -6.280 H29A 1CR 121 
1CR H31  H31  H 0 1 N N N 25.506 -7.961 29.917 -0.219 3.354   -4.017 H31  1CR 122 
1CR H34  H34  H 0 1 N N N 27.380 -6.620 34.437 -4.873 1.916   -3.260 H34  1CR 123 
1CR H36  H36  H 0 1 N N N 23.977 -8.405 34.775 -4.668 0.630   -5.403 H36  1CR 124 
1CR H36A H36A H 0 0 N N N 25.470 -7.905 35.650 -3.042 0.246   -6.024 H36A 1CR 125 
1CR H38  H38  H 0 1 N N N 25.825 -5.701 36.526 -5.330 -0.262  -3.135 H38  1CR 126 
1CR H41  H41  H 0 1 N N N 21.298 -4.216 34.871 -1.775 -3.617  -3.779 H41  1CR 127 
1CR H46  H46  H 0 1 N N N 28.223 -4.551 34.208 -6.797 1.757   1.829  H46  1CR 128 
1CR H46A H46A H 0 0 N N N 28.961 -4.310 35.828 -5.943 1.811   3.390  H46A 1CR 129 
1CR H46B H46B H 0 0 N N N 27.486 -3.393 35.367 -5.056 2.120   1.878  H46B 1CR 130 
1CR H47  H47  H 0 1 N N N 26.261 -1.612 37.983 -3.959 -3.014  -0.300 H47  1CR 131 
1CR H47A H47A H 0 0 N N N 24.736 -1.316 37.000 -5.495 -3.908  -0.196 H47A 1CR 132 
1CR H51  H51  H 0 1 N N N 26.929 -2.918 35.894 -5.167 -1.009  0.686  H51  1CR 133 
1CR H51A H51A H 0 0 N N N 25.645 -1.759 35.143 -6.564 -2.075  0.973  H51A 1CR 134 
1CR H52  H52  H 0 1 N N N 19.721 -1.464 30.304 1.658  -2.965  -0.532 H52  1CR 135 
1CR H52A H52A H 0 0 N N N 21.325 -1.281 31.255 3.245  -3.744  -0.745 H52A 1CR 136 
1CR H56  H56  H 0 1 N N N 26.922 -5.400 29.295 -2.504 3.928   -0.531 H56  1CR 137 
1CR H56A H56A H 0 0 N N N 26.905 -6.815 28.281 -2.435 5.704   -0.626 H56A 1CR 138 
1CR H57  H57  H 0 1 N N N 24.070 -3.014 26.207 2.973  2.471   0.549  H57  1CR 139 
1CR H57A H57A H 0 0 N N N 25.118 -2.247 24.966 3.452  4.137   0.142  H57A 1CR 140 
1CR H57B H57B H 0 0 N N N 24.258 -3.781 24.594 3.492  3.588   1.835  H57B 1CR 141 
1CR H58  H58  H 0 1 N N N 29.383 -5.093 28.845 0.014  3.949   -0.172 H58  1CR 142 
1CR H58A H58A H 0 0 N N N 29.346 -6.464 27.747 -0.091 5.720   -0.025 H58A 1CR 143 
1CR H59  H59  H 0 1 N N N 20.854 2.429  33.730 0.284  -5.572  2.290  H59  1CR 144 
1CR H59A H59A H 0 0 N N N 21.605 3.050  32.221 -0.755 -4.739  1.108  H59A 1CR 145 
1CR H59B H59B H 0 0 N N N 20.104 2.066  32.139 0.345  -6.031  0.571  H59B 1CR 146 
1CR H60  H60  H 0 1 N N N 21.430 -2.331 28.584 2.646  -0.826  -1.409 H60  1CR 147 
1CR H60A H60A H 0 0 N N N 22.337 -2.713 30.090 4.164  -1.699  -1.729 H60A 1CR 148 
1CR H62  H62  H 0 1 N N N 14.332 -7.435 22.973 12.172 -1.302  -0.272 H62  1CR 149 
1CR H64  H64  H 0 1 N N N 16.512 -6.080 23.668 10.255 -0.454  -1.563 H64  1CR 150 
1CR H66  H66  H 0 1 N N N 13.988 -2.432 24.862 10.355 3.177   0.672  H66  1CR 151 
1CR H67  H67  H 0 1 N N N 11.818 -3.763 24.170 12.273 2.329   1.963  H67  1CR 152 
1CR H68  H68  H 0 1 N N N 17.452 -3.437 24.177 9.072  3.018   -1.382 H68  1CR 153 
1CR H68A H68A H 0 0 N N N 16.218 -2.158 24.576 9.030  1.502   -2.315 H68A 1CR 154 
1CR H69  H69  H 0 1 N N N 16.346 -2.549 26.820 7.652  0.449   -0.543 H69  1CR 155 
1CR H69A H69A H 0 0 N N N 16.555 -4.322 26.610 7.694  1.965   0.390  H69A 1CR 156 
1CR HN1  HN1  H 0 1 N N N 11.945 -6.370 20.885 12.133 -0.999  3.296  HN1  1CR 157 
1CR HN1A HN1A H 0 0 N N N 12.738 -7.649 21.520 13.692 -1.357  3.809  HN1A 1CR 158 
1CR H70  H70  H 0 1 N N N 22.290 -3.894 26.757 3.497  2.088   -4.241 H70  1CR 159 
1CR H70A H70A H 0 0 N N N 21.040 -5.456 26.528 2.607  2.379   -2.727 H70A 1CR 160 
1CR H72  H72  H 0 1 N N N 18.751 -5.240 26.669 5.396  0.235   -1.722 H72  1CR 161 
1CR HT5  HT5  H 0 1 N N N 29.453 -4.160 31.877 -5.969 3.545   -2.532 HT5  1CR 162 
1CR HT5A HT5A H 0 0 N N N 30.390 -5.006 33.283 -5.418 2.394   -1.291 HT5A 1CR 163 
1CR HN6  HN6  H 0 1 N N N 32.646 -6.336 32.635 -4.586 5.671   0.105  HN6  1CR 164 
1CR HI5  HI5  H 0 1 N N N 34.859 -6.537 31.797 -6.546 6.405   2.996  HI5  1CR 165 
1CR HI5A HI5A H 0 0 N N N 34.626 -6.832 29.895 -5.477 7.283   1.875  HI5A 1CR 166 
1CR HI6  HI6  H 0 1 N N N 36.120 -4.484 30.974 -7.459 8.225   0.722  HI6  1CR 167 
1CR HI6A HI6A H 0 0 N N N 36.888 -6.183 30.684 -8.528 7.347   1.842  HI6A 1CR 168 
1CR HO52 HO52 H 0 0 N N N 37.599 -4.380 27.664 -8.190 10.672  3.354  HO52 1CR 169 
1CR HO31 HO31 H 0 0 N N N 25.688 7.114  34.954 -6.169 -11.902 2.812  HO31 1CR 170 
1CR HI3  HI3  H 0 1 N N N 24.163 3.894  34.176 -4.882 -7.653  1.660  HI3  1CR 171 
1CR HI3A HI3A H 0 0 N N N 25.256 2.296  34.179 -3.375 -8.293  2.357  HI3A 1CR 172 
1CR HI4  HI4  H 0 1 N N N 26.825 3.410  34.415 -3.524 -10.269 0.866  HI4  1CR 173 
1CR HI4A HI4A H 0 0 N N N 26.041 3.958  36.052 -5.031 -9.629  0.168  HI4A 1CR 174 
1CR HT3  HT3  H 0 1 N N N 22.895 -1.249 35.021 -2.492 -5.488  -3.158 HT3  1CR 175 
1CR HT3A HT3A H 0 0 N N N 21.395 -0.963 36.390 -1.472 -4.636  -1.974 HT3A 1CR 176 
1CR HN4  HN4  H 0 1 N N N 24.045 0.711  34.461 -4.331 -5.802  -0.012 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 N N 7   
1CR C03 H03  SING Y N 8   
1CR O01 C04  SING Y N 9   
1CR C04 C05  DOUB Y N 10  
1CR O02 C05  SING Y N 11  
1CR C05 C06  SING N N 12  
1CR C06 C07  DOUB N 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 Y N 17  
1CR C08 H08A SING Y N 18  
1CR C09 C14  DOUB Y N 19  
1CR C09 C10  SING N N 20  
1CR C10 C11  DOUB Y N 21  
1CR C10 H10  SING N N 22  
1CR C11 C12  SING N N 23  
1CR C11 O04  SING Y N 24  
1CR C13 C12  DOUB N N 25  
1CR C12 O05  SING Y N 26  
1CR C14 C13  SING N 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 Y N 31  
1CR C15 H15A SING N N 32  
1CR C21 C16  DOUB Y N 33  
1CR C16 C17  SING N N 34  
1CR C18 C17  DOUB Y N 35  
1CR C17 H17  SING Y 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 N N 41  
1CR C20 H20  SING N N 42  
1CR C23 C22  SING N N 43  
1CR C22 C42  SING Y N 44  
1CR C22 H22  SING N N 45  
1CR C22 H22A SING Y 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 N N 54  
1CR C27 C28  SING N N 55  
1CR C27 H27  SING Y N 56  
1CR C28 C29  SING Y N 57  
1CR C29 C30  SING Y N 58  
1CR C29 H29  SING N N 59  
1CR C29 H29A SING Y N 60  
1CR C31 C30  DOUB Y N 61  
1CR C30 C35  SING N 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 N 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 Y N 72  
1CR C36 H36  SING N N 73  
1CR C36 H36A SING Y N 74  
1CR C42 C37  DOUB N 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 N N 79  
1CR C39 O06  SING N N 80  
1CR C41 C40  DOUB N N 81  
1CR C40 O12  SING N N 82  
1CR C42 C41  SING N 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 Y N 119 
1CR CT3 O12  SING Y N 120 
1CR S1  C61  SING Y N 121 
1CR C62 C61  DOUB N N 122 
1CR C61 C67  SING Y N 123 
1CR C62 C64  SING N N 124 
1CR C62 H62  SING Y N 125 
1CR C64 C65  DOUB N 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 N 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 Y N 146 
1CR C72 C71  DOUB N N 147 
1CR N2  C71  SING Y N 148 
1CR N4  C72  SING Y N 149 
1CR C72 H72  SING Y N 150 
1CR N3  N2   DOUB Y N 151 
1CR N4  N3   SING N N 152 
1CR CN5 CT5  SING N N 153 
1CR CT5 HT5  SING N N 154 
1CR CT5 HT5A SING Y N 155 
1CR NN7 CN5  SING N N 156 
1CR CN5 CN6  DOUB Y N 157 
1CR NN9 CN6  SING Y N 158 
1CR CN6 HN6  SING Y N 159 
1CR NN8 NN7  DOUB Y N 160 
1CR NN8 NN9  SING N 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 Y N 181 
1CR CN3 NN4  SING Y N 182 
1CR NN5 NN4  DOUB N N 183 
1CR NN6 NN5  SING N N 184 
1CR CN4 NN6  SING N N 185 
1CR CT3 CN3  SING N N 186 
1CR CT3 HT3  SING Y N 187 
1CR CT3 HT3A SING Y 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              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 
1CR 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
;
1CR InChIKey         InChI                1.02b SAIYTGCUDKIERP-PAABGTBJCC 
1CR 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 
1CR 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 
1CR 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 
1CR 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           1CR 
_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)
;
# 
