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 ? ##