data_1CR # _chem_comp.id 1CR _chem_comp.name "PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C74 H74 N10 O18 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-12 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1423.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3CYU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1CR C01 C01 C 0 1 N N N 25.921 0.534 28.225 1.214 0.301 4.354 C01 1CR 1 1CR C02 C02 C 0 1 Y N N 26.610 -0.801 28.098 0.618 1.465 3.603 C02 1CR 2 1CR C03 C03 C 0 1 Y N N 26.000 -1.760 27.109 1.390 2.166 2.695 C03 1CR 3 1CR C04 C04 C 0 1 Y N N 26.563 -3.079 26.865 0.844 3.231 1.997 C04 1CR 4 1CR C05 C05 C 0 1 Y N N 27.792 -3.487 27.625 -0.483 3.593 2.213 C05 1CR 5 1CR C06 C06 C 0 1 Y N N 28.407 -2.545 28.612 -1.248 2.894 3.132 C06 1CR 6 1CR C07 C07 C 0 1 Y N N 27.868 -1.228 28.878 -0.696 1.832 3.825 C07 1CR 7 1CR C08 C08 C 0 1 N N N 28.649 -0.372 29.941 -1.530 1.070 4.823 C08 1CR 8 1CR C09 C09 C 0 1 Y N N 28.281 -0.486 31.404 -2.428 0.105 4.090 C09 1CR 9 1CR C10 C10 C 0 1 Y N N 28.902 -1.582 32.234 -3.591 0.561 3.499 C10 1CR 10 1CR C11 C11 C 0 1 Y N N 28.612 -1.782 33.682 -4.416 -0.322 2.821 C11 1CR 11 1CR C12 C12 C 0 1 Y N N 27.657 -0.830 34.317 -4.071 -1.668 2.738 C12 1CR 12 1CR C13 C13 C 0 1 Y N N 27.034 0.256 33.519 -2.905 -2.119 3.336 C13 1CR 13 1CR C14 C14 C 0 1 Y N N 27.309 0.469 32.065 -2.086 -1.232 4.011 C14 1CR 14 1CR C15 C15 C 0 1 N N N 26.551 1.679 31.352 -0.819 -1.726 4.662 C15 1CR 15 1CR C16 C16 C 0 1 Y N N 25.163 1.180 30.786 0.250 -1.886 3.611 C16 1CR 16 1CR C17 C17 C 0 1 Y N N 24.074 1.244 31.745 0.258 -3.007 2.800 C17 1CR 17 1CR C18 C18 C 0 1 Y N N 22.726 0.860 31.477 1.234 -3.152 1.829 C18 1CR 18 1CR C19 C19 C 0 1 Y N N 22.376 0.350 30.118 2.205 -2.168 1.669 C19 1CR 19 1CR C20 C20 C 0 1 Y N N 23.440 0.261 29.107 2.197 -1.052 2.490 C20 1CR 20 1CR C21 C21 C 0 1 Y N N 24.872 0.665 29.388 1.222 -0.913 3.461 C21 1CR 21 1CR C22 C22 C 0 1 N N N 21.746 -6.562 33.819 -1.527 -1.523 -5.494 C22 1CR 22 1CR C23 C23 C 0 1 Y N N 21.880 -6.330 32.323 -0.273 -0.999 -4.841 C23 1CR 23 1CR C24 C24 C 0 1 Y N N 21.166 -5.133 31.800 0.576 -1.867 -4.179 C24 1CR 24 1CR C25 C25 C 0 1 Y N N 21.163 -4.729 30.409 1.727 -1.385 -3.578 C25 1CR 25 1CR C26 C26 C 0 1 Y N N 21.939 -5.588 29.405 2.032 -0.029 -3.650 C26 1CR 26 1CR C27 C27 C 0 1 Y N N 22.646 -6.776 29.927 1.176 0.835 -4.312 C27 1CR 27 1CR C28 C28 C 0 1 Y N N 22.651 -7.190 31.381 0.022 0.350 -4.899 C28 1CR 28 1CR C29 C29 C 0 1 N N N 23.499 -8.534 31.781 -0.922 1.300 -5.592 C29 1CR 29 1CR C30 C30 C 0 1 Y N N 24.984 -7.890 32.101 -1.769 1.997 -4.557 C30 1CR 30 1CR C31 C31 C 0 1 Y N N 25.887 -7.680 30.888 -1.239 3.038 -3.817 C31 1CR 31 1CR C32 C32 C 0 1 Y N N 27.225 -7.127 30.960 -2.017 3.677 -2.865 C32 1CR 32 1CR C33 C33 C 0 1 Y N N 27.771 -6.737 32.274 -3.335 3.277 -2.666 C33 1CR 33 1CR C34 C34 C 0 1 Y N N 26.958 -6.911 33.487 -3.859 2.231 -3.408 C34 1CR 34 1CR C35 C35 C 0 1 Y N N 25.530 -7.491 33.462 -3.072 1.587 -4.345 C35 1CR 35 1CR C36 C36 C 0 1 N N N 24.751 -7.629 34.865 -3.632 0.423 -5.124 C36 1CR 36 1CR C37 C37 C 0 1 Y N N 24.090 -6.296 35.236 -3.588 -0.814 -4.262 C37 1CR 37 1CR C38 C38 C 0 1 Y N N 24.855 -5.381 36.174 -4.553 -1.010 -3.290 C38 1CR 38 1CR C39 C39 C 0 1 Y N N 24.356 -4.115 36.616 -4.515 -2.143 -2.495 C39 1CR 39 1CR C40 C40 C 0 1 Y N N 23.021 -3.665 36.134 -3.506 -3.085 -2.680 C40 1CR 40 1CR C41 C41 C 0 1 Y N N 22.265 -4.550 35.217 -2.543 -2.882 -3.655 C41 1CR 41 1CR C42 C42 C 0 1 Y N N 22.739 -5.819 34.763 -2.583 -1.745 -4.441 C42 1CR 42 1CR C46 C46 C 0 1 N N N 28.433 -3.816 34.999 -5.852 1.518 2.365 C46 1CR 43 1CR C47 C47 C 0 1 N N N 25.608 -1.964 37.171 -5.025 -2.927 -0.310 C47 1CR 44 1CR C51 C51 C 0 1 N N N 26.394 -1.957 35.924 -5.484 -2.065 0.867 C51 1CR 45 1CR C52 C52 C 0 1 N N N 20.813 -1.337 30.283 2.726 -2.797 -0.564 C52 1CR 46 1CR C56 C56 C 0 1 N N N 27.568 -6.203 28.910 -1.885 4.748 -0.741 C56 1CR 47 1CR C57 C57 C 0 1 N N N 24.769 -3.205 25.380 2.954 3.493 0.933 C57 1CR 48 1CR C58 C58 C 0 1 N N N 28.723 -5.666 28.177 -0.638 4.758 0.147 C58 1CR 49 1CR C59 C59 C 0 1 N N N 21.056 2.210 32.671 0.217 -5.223 1.253 C59 1CR 50 1CR C60 C60 C 0 1 N N N 21.344 -2.499 29.668 3.064 -1.777 -1.653 C60 1CR 51 1CR O01 O01 O 0 1 N N N 26.014 -4.034 25.919 1.602 3.921 1.103 O01 1CR 52 1CR O02 O02 O 0 1 N N N 28.175 -4.849 27.198 -1.027 4.627 1.516 O02 1CR 53 1CR O03 O03 O 0 1 N N N 28.131 -6.889 29.890 -1.492 4.686 -2.120 O03 1CR 54 1CR O04 O04 O 0 1 N N N 29.197 -2.836 34.506 -5.561 0.125 2.239 O04 1CR 55 1CR O05 O05 O 0 1 N N N 27.347 -0.980 35.720 -4.875 -2.538 2.071 O05 1CR 56 1CR O06 O06 O 0 1 N N N 25.099 -3.250 37.542 -5.459 -2.335 -1.536 O06 1CR 57 1CR O07 O07 O 0 1 N N N 21.843 1.018 32.571 1.244 -4.254 1.032 O07 1CR 58 1CR O08 O08 O 0 1 N N N 21.063 -0.076 29.676 3.156 -2.299 0.706 O08 1CR 59 1CR O09 O09 O 0 1 N N N 20.496 -3.589 29.904 2.554 -2.233 -2.908 O09 1CR 60 1CR O10 O10 O 0 1 N N N 21.926 -5.171 28.002 3.167 0.446 -3.071 O10 1CR 61 1CR O11 O11 O 0 1 N N N 29.121 -6.197 32.192 -4.107 3.911 -1.743 O11 1CR 62 1CR O12 O12 O 0 1 N N N 22.590 -2.437 36.610 -3.467 -4.202 -1.905 O12 1CR 63 1CR C61 C61 C 0 1 Y N N 12.848 -5.720 23.499 12.339 0.503 0.917 C61 1CR 64 1CR C62 C62 C 0 1 Y N N 14.255 -6.426 23.349 11.775 -0.276 -0.076 C62 1CR 65 1CR C64 C64 C 0 1 Y N N 15.542 -5.615 23.764 10.696 0.199 -0.798 C64 1CR 66 1CR C65 C65 C 0 1 Y N N 15.445 -4.110 24.328 10.181 1.453 -0.527 C65 1CR 67 1CR C66 C66 C 0 1 Y N N 14.068 -3.438 24.478 10.746 2.232 0.465 C66 1CR 68 1CR C67 C67 C 0 1 Y N N 12.782 -4.238 24.065 11.825 1.757 1.187 C67 1CR 69 1CR C68 C68 C 0 1 N N N 16.549 -3.192 24.756 9.005 1.971 -1.314 C68 1CR 70 1CR C69 C69 C 0 1 N N N 16.876 -3.331 26.256 7.706 1.567 -0.614 C69 1CR 71 1CR N1 N1 N 0 1 N N N 11.865 -7.162 21.491 13.097 -0.910 3.154 N1 1CR 72 1CR O13 O13 O 0 1 N N N 11.352 -7.847 23.918 14.339 -1.086 1.029 O13 1CR 73 1CR O14 O14 O 0 1 N N N 10.201 -5.831 23.198 14.388 1.034 2.351 O14 1CR 74 1CR S1 S1 S 0 1 N N N 11.468 -6.655 23.010 13.709 -0.106 1.842 S1 1CR 75 1CR C70 C70 C 0 1 N N N 21.460 -4.566 27.019 3.416 1.849 -3.185 C70 1CR 76 1CR C71 C71 C 0 1 Y N N 20.348 -3.743 26.797 4.708 2.188 -2.489 C71 1CR 77 1CR C72 C72 C 0 1 Y N N 19.060 -4.205 26.641 5.532 1.328 -1.846 C72 1CR 78 1CR N2 N2 N 0 1 Y N N 20.289 -2.348 26.691 5.270 3.398 -2.390 N2 1CR 79 1CR N3 N3 N 0 1 Y N N 18.987 -2.011 26.476 6.366 3.295 -1.725 N3 1CR 80 1CR N4 N4 N 0 1 Y N N 18.284 -3.189 26.455 6.562 2.071 -1.379 N4 1CR 81 1CR CT5 CT5 C 0 1 N N N 30.040 -5.016 32.240 -5.450 3.447 -1.592 CT5 1CR 82 1CR CN5 CN5 C 0 1 Y N N 31.331 -5.013 31.432 -6.147 4.263 -0.534 CN5 1CR 83 1CR CN6 CN6 C 0 1 Y N N 32.495 -5.731 31.753 -5.618 5.283 0.182 CN6 1CR 84 1CR NN7 NN7 N 0 1 Y N N 31.593 -4.339 30.268 -7.413 4.126 -0.122 NN7 1CR 85 1CR NN8 NN8 N 0 1 Y N N 32.860 -4.611 29.835 -7.650 4.999 0.792 NN8 1CR 86 1CR NN9 NN9 N 0 1 Y N N 33.378 -5.533 30.777 -6.601 5.714 1.006 NN9 1CR 87 1CR CI5 CI5 C 0 1 N N N 34.725 -6.171 30.768 -6.490 6.807 1.975 CI5 1CR 88 1CR CI6 CI6 C 0 1 N N N 36.128 -5.434 30.419 -7.593 7.835 1.714 CI6 1CR 89 1CR CO5 CO5 C 0 1 N N N 36.470 -5.069 28.941 -7.478 8.959 2.712 CO5 1CR 90 1CR O51 O51 O 0 1 N N N 35.787 -5.286 27.947 -6.605 8.940 3.546 O51 1CR 91 1CR O52 O52 O 0 1 N N N 37.576 -4.498 28.606 -8.347 9.981 2.673 O52 1CR 92 1CR CO3 CO3 C 0 1 N N N 26.125 5.402 34.558 -5.131 -10.310 2.170 CO3 1CR 93 1CR O31 O31 O 0 1 N N N 25.547 6.239 35.296 -5.598 -11.562 2.045 O31 1CR 94 1CR O32 O32 O 0 1 N N N 26.808 5.788 33.480 -5.336 -9.687 3.185 O32 1CR 95 1CR CI3 CI3 C 0 1 N N N 24.828 3.177 34.679 -3.940 -8.261 1.441 CI3 1CR 96 1CR CI4 CI4 C 0 1 N N N 26.015 3.925 34.953 -4.352 -9.680 1.044 CI4 1CR 97 1CR NN4 NN4 N 0 1 Y N N 22.556 1.368 37.265 -1.710 -7.352 -1.135 NN4 1CR 98 1CR NN5 NN5 N 0 1 Y N N 23.167 2.522 36.991 -2.128 -8.137 -0.207 NN5 1CR 99 1CR NN6 NN6 N 0 1 Y N N 23.849 2.435 35.827 -3.183 -7.648 0.346 NN6 1CR 100 1CR CT3 CT3 C 0 1 N N N 22.415 -1.087 35.998 -2.404 -5.125 -2.151 CT3 1CR 101 1CR CN3 CN3 C 0 1 Y N N 22.819 0.447 36.269 -2.522 -6.291 -1.204 CN3 1CR 102 1CR CN4 CN4 C 0 1 Y N N 23.637 1.127 35.370 -3.471 -6.472 -0.257 CN4 1CR 103 1CR H01 H01 H 0 1 N N N 26.701 1.289 28.402 2.235 0.543 4.649 H01 1CR 104 1CR H01A H01A H 0 0 N N N 25.387 0.718 27.281 0.617 0.096 5.242 H01A 1CR 105 1CR H03 H03 H 0 1 N N N 25.117 -1.459 26.564 2.419 1.883 2.529 H03 1CR 106 1CR H06 H06 H 0 1 N N N 29.290 -2.861 29.148 -2.275 3.178 3.307 H06 1CR 107 1CR H08 H08 H 0 1 N N N 29.704 -0.673 29.864 -0.876 0.518 5.498 H08 1CR 108 1CR H08A H08A H 0 0 N N N 28.491 0.681 29.665 -2.139 1.769 5.397 H08A 1CR 109 1CR H10 H10 H 0 1 N N N 29.594 -2.258 31.753 -3.857 1.605 3.565 H10 1CR 110 1CR H13 H13 H 0 1 N N N 26.347 0.926 34.014 -2.637 -3.163 3.276 H13 1CR 111 1CR H15 H15 H 0 1 N N N 26.379 2.483 32.082 -0.489 -1.005 5.410 H15 1CR 112 1CR H15A H15A H 0 0 N N N 27.168 2.059 30.524 -1.006 -2.687 5.141 H15A 1CR 113 1CR H17 H17 H 0 1 N N N 24.302 1.610 32.735 -0.497 -3.769 2.925 H17 1CR 114 1CR H20 H20 H 0 1 N N N 23.190 -0.108 28.123 2.953 -0.290 2.372 H20 1CR 115 1CR H22 H22 H 0 1 N N N 20.735 -6.235 34.102 -1.888 -0.798 -6.223 H22 1CR 116 1CR H22A H22A H 0 0 N N N 21.893 -7.639 33.988 -1.310 -2.466 -5.996 H22A 1CR 117 1CR H24 H24 H 0 1 N N N 20.615 -4.527 32.503 0.342 -2.920 -4.131 H24 1CR 118 1CR H27 H27 H 0 1 N N N 23.194 -7.387 29.225 1.411 1.888 -4.371 H27 1CR 119 1CR H29 H29 H 0 1 N N N 23.072 -9.054 32.651 -0.349 2.039 -6.152 H29 1CR 120 1CR H29A H29A H 0 0 N N N 23.529 -9.269 30.963 -1.565 0.743 -6.274 H29A 1CR 121 1CR H31 H31 H 0 1 N N N 25.506 -7.961 29.917 -0.219 3.352 -3.981 H31 1CR 122 1CR H34 H34 H 0 1 N N N 27.380 -6.620 34.437 -4.881 1.919 -3.256 H34 1CR 123 1CR H36 H36 H 0 1 N N N 23.977 -8.405 34.775 -4.663 0.635 -5.406 H36 1CR 124 1CR H36A H36A H 0 0 N N N 25.467 -7.910 35.651 -3.033 0.264 -6.021 H36A 1CR 125 1CR H38 H38 H 0 1 N N N 25.825 -5.701 36.526 -5.335 -0.279 -3.151 H38 1CR 126 1CR H41 H41 H 0 1 N N N 21.298 -4.216 34.871 -1.760 -3.612 -3.801 H41 1CR 127 1CR H46 H46 H 0 1 N N N 29.055 -4.506 35.588 -6.790 1.741 1.857 H46 1CR 128 1CR H46A H46A H 0 0 N N N 27.654 -3.384 35.644 -5.939 1.777 3.420 H46A 1CR 129 1CR H46B H46B H 0 0 N N N 27.961 -4.365 34.171 -5.047 2.099 1.914 H46B 1CR 130 1CR H47 H47 H 0 1 N N N 26.261 -1.612 37.983 -3.938 -2.997 -0.305 H47 1CR 131 1CR H47A H47A H 0 0 N N N 24.751 -1.289 37.033 -5.454 -3.925 -0.217 H47A 1CR 132 1CR H51 H51 H 0 1 N N N 26.929 -2.918 35.894 -5.192 -1.029 0.695 H51 1CR 133 1CR H51A H51A H 0 0 N N N 25.668 -1.852 35.105 -6.569 -2.125 0.961 H51A 1CR 134 1CR H52 H52 H 0 1 N N N 19.721 -1.464 30.304 1.649 -2.963 -0.543 H52 1CR 135 1CR H52A H52A H 0 0 N N N 21.246 -1.291 31.293 3.234 -3.737 -0.777 H52A 1CR 136 1CR H56 H56 H 0 1 N N N 26.922 -5.400 29.295 -2.495 3.878 -0.498 H56 1CR 137 1CR H56A H56A H 0 0 N N N 26.943 -6.845 28.271 -2.461 5.656 -0.567 H56A 1CR 138 1CR H57 H57 H 0 1 N N N 24.227 -3.802 24.632 2.968 2.458 0.592 H57 1CR 139 1CR H57A H57A H 0 0 N N N 24.096 -2.968 26.217 3.445 4.127 0.194 H57A 1CR 140 1CR H57B H57B H 0 0 N N N 25.123 -2.271 24.918 3.481 3.569 1.885 H57B 1CR 141 1CR H58 H58 H 0 1 N N N 29.383 -5.093 28.845 0.010 3.926 -0.129 H58 1CR 142 1CR H58A H58A H 0 0 N N N 29.317 -6.476 27.728 -0.102 5.697 0.009 H58A 1CR 143 1CR H59 H59 H 0 1 N N N 20.432 2.163 33.576 0.285 -5.599 2.273 H59 1CR 144 1CR H59A H59A H 0 0 N N N 21.721 3.084 32.729 -0.758 -4.760 1.100 H59A 1CR 145 1CR H59B H59B H 0 0 N N N 20.410 2.298 31.785 0.340 -6.049 0.552 H59B 1CR 146 1CR H60 H60 H 0 1 N N N 21.430 -2.331 28.584 2.611 -0.817 -1.404 H60 1CR 147 1CR H60A H60A H 0 0 N N N 22.338 -2.712 30.088 4.146 -1.662 -1.720 H60A 1CR 148 1CR H62 H62 H 0 1 N N N 14.332 -7.435 22.973 12.177 -1.256 -0.288 H62 1CR 149 1CR H64 H64 H 0 1 N N N 16.512 -6.080 23.668 10.255 -0.410 -1.574 H64 1CR 150 1CR H66 H66 H 0 1 N N N 13.988 -2.432 24.862 10.344 3.212 0.677 H66 1CR 151 1CR H67 H67 H 0 1 N N N 11.818 -3.763 24.170 12.265 2.366 1.963 H67 1CR 152 1CR H68 H68 H 0 1 N N N 17.452 -3.437 24.177 9.061 3.057 -1.378 H68 1CR 153 1CR H68A H68A H 0 0 N N N 16.238 -2.155 24.560 9.024 1.546 -2.318 H68A 1CR 154 1CR H69 H69 H 0 1 N N N 16.346 -2.549 26.820 7.650 0.481 -0.550 H69 1CR 155 1CR H69A H69A H 0 0 N N N 16.554 -4.322 26.610 7.687 1.992 0.390 H69A 1CR 156 1CR HN1 HN1 H 0 1 N N N 11.121 -7.717 21.119 12.137 -0.968 3.282 HN1 1CR 157 1CR HN1A HN1A H 0 0 N N N 12.014 -6.367 20.903 13.698 -1.323 3.793 HN1A 1CR 158 1CR H70 H70 H 0 1 N N N 22.290 -3.894 26.757 3.488 2.120 -4.239 H70 1CR 159 1CR H70A H70A H 0 0 N N N 21.269 -5.393 26.319 2.598 2.401 -2.723 H70A 1CR 160 1CR H72 H72 H 0 1 N N N 18.751 -5.240 26.669 5.394 0.263 -1.728 H72 1CR 161 1CR HT5 HT5 H 0 1 N N N 29.453 -4.160 31.877 -5.980 3.552 -2.539 HT5 1CR 162 1CR HT5A HT5A H 0 0 N N N 30.341 -4.908 33.293 -5.441 2.399 -1.295 HT5A 1CR 163 1CR HN6 HN6 H 0 1 N N N 32.646 -6.336 32.635 -4.614 5.673 0.110 HN6 1CR 164 1CR HI5 HI5 H 0 1 N N N 34.859 -6.537 31.797 -6.596 6.409 2.985 HI5 1CR 165 1CR HI5A HI5A H 0 0 N N N 34.643 -6.968 30.015 -5.516 7.286 1.874 HI5A 1CR 166 1CR HI6 HI6 H 0 1 N N N 36.120 -4.484 30.974 -7.487 8.233 0.705 HI6 1CR 167 1CR HI6A HI6A H 0 0 N N N 36.923 -6.115 30.757 -8.567 7.356 1.816 HI6A 1CR 168 1CR HO52 HO52 H 0 0 N N N 37.599 -4.380 27.664 -8.234 10.679 3.333 HO52 1CR 169 1CR HO31 HO31 H 0 0 N N N 25.688 7.114 34.954 -6.092 -11.923 2.794 HO31 1CR 170 1CR HI3 HI3 H 0 1 N N N 24.163 3.894 34.176 -4.832 -7.667 1.642 HI3 1CR 171 1CR HI3A HI3A H 0 0 N N N 25.167 2.352 34.035 -3.319 -8.299 2.336 HI3A 1CR 172 1CR HI4 HI4 H 0 1 N N N 26.825 3.410 34.415 -3.461 -10.274 0.843 HI4 1CR 173 1CR HI4A HI4A H 0 0 N N N 26.142 3.897 36.045 -4.973 -9.642 0.149 HI4A 1CR 174 1CR HT3 HT3 H 0 1 N N N 22.895 -1.249 35.021 -2.464 -5.483 -3.179 HT3 1CR 175 1CR HT3A HT3A H 0 0 N N N 21.318 -1.007 36.005 -1.447 -4.626 -1.995 HT3A 1CR 176 1CR HN4 HN4 H 0 1 N N N 24.045 0.711 34.461 -4.294 -5.811 -0.028 HN4 1CR 177 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1CR C02 C01 SING N N 1 1CR C01 C21 SING N N 2 1CR C01 H01 SING N N 3 1CR C01 H01A SING N N 4 1CR C03 C02 DOUB Y N 5 1CR C02 C07 SING Y N 6 1CR C04 C03 SING Y N 7 1CR C03 H03 SING N N 8 1CR O01 C04 SING N N 9 1CR C04 C05 DOUB Y N 10 1CR O02 C05 SING N N 11 1CR C05 C06 SING Y N 12 1CR C06 C07 DOUB Y N 13 1CR C06 H06 SING N N 14 1CR C07 C08 SING N N 15 1CR C08 C09 SING N N 16 1CR C08 H08 SING N N 17 1CR C08 H08A SING N N 18 1CR C09 C14 DOUB Y N 19 1CR C09 C10 SING Y N 20 1CR C10 C11 DOUB Y N 21 1CR C10 H10 SING N N 22 1CR C11 C12 SING Y N 23 1CR C11 O04 SING N N 24 1CR C13 C12 DOUB Y N 25 1CR C12 O05 SING N N 26 1CR C14 C13 SING Y N 27 1CR C13 H13 SING N N 28 1CR C15 C14 SING N N 29 1CR C16 C15 SING N N 30 1CR C15 H15 SING N N 31 1CR C15 H15A SING N N 32 1CR C21 C16 DOUB Y N 33 1CR C16 C17 SING Y N 34 1CR C18 C17 DOUB Y N 35 1CR C17 H17 SING N N 36 1CR C19 C18 SING Y N 37 1CR C18 O07 SING N N 38 1CR C20 C19 DOUB Y N 39 1CR O08 C19 SING N N 40 1CR C20 C21 SING Y N 41 1CR C20 H20 SING N N 42 1CR C23 C22 SING N N 43 1CR C22 C42 SING N N 44 1CR C22 H22 SING N N 45 1CR C22 H22A SING N N 46 1CR C28 C23 DOUB Y N 47 1CR C24 C23 SING Y N 48 1CR C25 C24 DOUB Y N 49 1CR C24 H24 SING N N 50 1CR C26 C25 SING Y N 51 1CR O09 C25 SING N N 52 1CR O10 C26 SING N N 53 1CR C26 C27 DOUB Y N 54 1CR C27 C28 SING Y N 55 1CR C27 H27 SING N N 56 1CR C28 C29 SING N N 57 1CR C29 C30 SING N N 58 1CR C29 H29 SING N N 59 1CR C29 H29A SING N N 60 1CR C31 C30 DOUB Y N 61 1CR C30 C35 SING Y N 62 1CR C31 C32 SING Y N 63 1CR C31 H31 SING N N 64 1CR O03 C32 SING N N 65 1CR C32 C33 DOUB Y N 66 1CR O11 C33 SING N N 67 1CR C33 C34 SING Y N 68 1CR C35 C34 DOUB Y N 69 1CR C34 H34 SING N N 70 1CR C35 C36 SING N N 71 1CR C36 C37 SING N N 72 1CR C36 H36 SING N N 73 1CR C36 H36A SING N N 74 1CR C42 C37 DOUB Y N 75 1CR C37 C38 SING Y N 76 1CR C38 C39 DOUB Y N 77 1CR C38 H38 SING N N 78 1CR C40 C39 SING Y N 79 1CR C39 O06 SING N N 80 1CR C41 C40 DOUB Y N 81 1CR C40 O12 SING N N 82 1CR C42 C41 SING Y N 83 1CR C41 H41 SING N N 84 1CR O04 C46 SING N N 85 1CR C46 H46 SING N N 86 1CR C46 H46A SING N N 87 1CR C46 H46B SING N N 88 1CR C51 C47 SING N N 89 1CR C47 O06 SING N N 90 1CR C47 H47 SING N N 91 1CR C47 H47A SING N N 92 1CR O05 C51 SING N N 93 1CR C51 H51 SING N N 94 1CR C51 H51A SING N N 95 1CR C60 C52 SING N N 96 1CR O08 C52 SING N N 97 1CR C52 H52 SING N N 98 1CR C52 H52A SING N N 99 1CR C58 C56 SING N N 100 1CR C56 O03 SING N N 101 1CR C56 H56 SING N N 102 1CR C56 H56A SING N N 103 1CR C57 O01 SING N N 104 1CR C57 H57 SING N N 105 1CR C57 H57A SING N N 106 1CR C57 H57B SING N N 107 1CR O02 C58 SING N N 108 1CR C58 H58 SING N N 109 1CR C58 H58A SING N N 110 1CR O07 C59 SING N N 111 1CR C59 H59 SING N N 112 1CR C59 H59A SING N N 113 1CR C59 H59B SING N N 114 1CR C60 O09 SING N N 115 1CR C60 H60 SING N N 116 1CR C60 H60A SING N N 117 1CR C70 O10 SING N N 118 1CR O11 CT5 SING N N 119 1CR CT3 O12 SING N N 120 1CR S1 C61 SING N N 121 1CR C62 C61 DOUB Y N 122 1CR C61 C67 SING Y N 123 1CR C62 C64 SING Y N 124 1CR C62 H62 SING N N 125 1CR C64 C65 DOUB Y N 126 1CR C64 H64 SING N N 127 1CR C65 C66 SING Y N 128 1CR C65 C68 SING N N 129 1CR C67 C66 DOUB Y N 130 1CR C66 H66 SING N N 131 1CR C67 H67 SING N N 132 1CR C68 C69 SING N N 133 1CR C68 H68 SING N N 134 1CR C68 H68A SING N N 135 1CR C69 N4 SING N N 136 1CR C69 H69 SING N N 137 1CR C69 H69A SING N N 138 1CR N1 S1 SING N N 139 1CR N1 HN1 SING N N 140 1CR N1 HN1A SING N N 141 1CR S1 O13 DOUB N N 142 1CR S1 O14 DOUB N N 143 1CR C71 C70 SING N N 144 1CR C70 H70 SING N N 145 1CR C70 H70A SING N N 146 1CR C72 C71 DOUB Y N 147 1CR N2 C71 SING Y N 148 1CR N4 C72 SING Y N 149 1CR C72 H72 SING N N 150 1CR N3 N2 DOUB Y N 151 1CR N4 N3 SING Y N 152 1CR CN5 CT5 SING N N 153 1CR CT5 HT5 SING N N 154 1CR CT5 HT5A SING N N 155 1CR NN7 CN5 SING Y N 156 1CR CN5 CN6 DOUB Y N 157 1CR NN9 CN6 SING Y N 158 1CR CN6 HN6 SING N N 159 1CR NN8 NN7 DOUB Y N 160 1CR NN8 NN9 SING Y N 161 1CR CI5 NN9 SING N N 162 1CR CI6 CI5 SING N N 163 1CR CI5 HI5 SING N N 164 1CR CI5 HI5A SING N N 165 1CR CO5 CI6 SING N N 166 1CR CI6 HI6 SING N N 167 1CR CI6 HI6A SING N N 168 1CR O51 CO5 DOUB N N 169 1CR O52 CO5 SING N N 170 1CR O52 HO52 SING N N 171 1CR O32 CO3 DOUB N N 172 1CR CO3 CI4 SING N N 173 1CR CO3 O31 SING N N 174 1CR O31 HO31 SING N N 175 1CR CI3 CI4 SING N N 176 1CR CI3 NN6 SING N N 177 1CR CI3 HI3 SING N N 178 1CR CI3 HI3A SING N N 179 1CR CI4 HI4 SING N N 180 1CR CI4 HI4A SING N N 181 1CR CN3 NN4 SING Y N 182 1CR NN5 NN4 DOUB Y N 183 1CR NN6 NN5 SING Y N 184 1CR CN4 NN6 SING Y N 185 1CR CT3 CN3 SING N N 186 1CR CT3 HT3 SING N N 187 1CR CT3 HT3A SING N N 188 1CR CN4 CN3 DOUB Y N 189 1CR CN4 HN4 SING N N 190 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1CR SMILES ACDLabs 11.02 "O=C(O)CCn1nnc(c1)COc%14cc%13c%12cc%14OCCOc2c(OC)cc6c(c2)Cc7cc(OC)c8OCCOc4cc(c(cc4OCc3nnn(c3)CCC(=O)O)Cc%11cc(OCCOc5c(OC)cc(c(c5)C6)Cc7c8)c(OCc9nnn(c9)CCc%10ccc(cc%10)S(=O)(=O)N)cc%11C%12)C%13" 1CR SMILES_CANONICAL CACTVS 3.352 "COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC" 1CR SMILES CACTVS 3.352 "COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC" 1CR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(cc1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1OC)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)CCC(=O)O" 1CR SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc2c3cc1OCCOc4cc5c(cc4OCc6cn(nn6)CCc7ccc(cc7)S(=O)(=O)N)Cc8cc9c(cc8Cc1cc(c(cc1C5)OCc1cn(nn1)CCC(=O)O)OCCOc1cc(c(cc1OC)Cc1cc(c(cc1C3)OC)OCCO9)C2)OCc1cn(nn1)CCC(=O)O" 1CR InChI InChI 1.03 "InChI=1S/C74H74N10O18S/c1-91-61-26-45-21-49-30-66-63(93-3)28-47(49)22-50-31-65-62(92-2)27-46(50)20-48(45)29-64(61)94-14-17-97-67-32-51-24-55-36-71(101-42-58-39-83(80-77-58)12-9-73(85)86)69(99-19-16-96-66)34-53(55)25-56-37-72(102-43-59-40-84(81-78-59)13-10-74(87)88)68(98-18-15-95-65)33-52(56)23-54(51)35-70(67)100-41-57-38-82(79-76-57)11-8-44-4-6-60(7-5-44)103(75,89)90/h4-7,26-40H,8-25,41-43H2,1-3H3,(H,85,86)(H,87,88)(H2,75,89,90)" 1CR InChIKey InChI 1.03 SAIYTGCUDKIERP-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 1CR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 11.02 _pdbx_chem_comp_identifier.identifier "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1CR "Create component" 2008-05-12 RCSB 1CR "Modify aromatic_flag" 2011-06-04 RCSB 1CR "Modify descriptor" 2011-06-04 RCSB 1CR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1CR _pdbx_chem_comp_synonyms.name "3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##