data_NSX # _chem_comp.id NSX _chem_comp.name "N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H64 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 957.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSX _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 3H89 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NSX C1 C1 C 0 1 N N N 68.793 29.212 92.427 -1.294 3.453 3.193 C1 NSX 1 NSX C2 C2 C 0 1 N N N 69.806 29.493 93.316 -0.775 2.375 2.277 C2 NSX 2 NSX O3 O3 O 0 1 N N N 70.311 28.614 93.973 -0.502 2.638 1.125 O3 NSX 3 NSX C4 C4 C 0 1 Y N N 70.931 29.303 88.428 -1.539 7.146 1.053 C4 NSX 4 NSX C5 C5 C 0 1 Y N N 70.114 28.037 88.943 -2.628 6.277 1.075 C5 NSX 5 NSX C6 C6 C 0 1 Y N N 69.454 28.059 90.237 -2.543 5.086 1.767 C6 NSX 6 NSX C7 C7 C 0 1 Y N N 69.538 29.308 91.114 -1.380 4.755 2.438 C7 NSX 7 NSX C8 C8 C 0 1 Y N N 70.353 30.596 90.666 -0.296 5.614 2.420 C8 NSX 8 NSX C9 C9 C 0 1 Y N N 71.016 30.514 89.322 -0.370 6.807 1.731 C9 NSX 9 NSX C10 C10 C 0 1 Y N N 72.671 28.779 84.275 -1.777 10.811 -1.091 C10 NSX 10 NSX C11 C11 C 0 1 Y N N 72.533 30.294 86.527 -0.534 9.295 0.283 C11 NSX 11 NSX C12 C12 C 0 1 Y N N 71.565 29.226 87.093 -1.623 8.425 0.305 C12 NSX 12 NSX C13 C13 C 0 1 Y N N 73.044 30.012 85.115 -0.617 10.483 -0.414 C13 NSX 13 NSX C14 C14 C 0 1 Y N N 71.152 27.914 86.220 -2.790 8.761 -0.378 C14 NSX 14 NSX C15 C15 C 0 1 Y N N 71.714 27.727 84.863 -2.861 9.952 -1.072 C15 NSX 15 NSX N16 N16 N 0 1 N N N 70.173 30.911 93.369 -0.614 1.119 2.739 N16 NSX 16 NSX C17 C17 C 0 1 N N S 71.133 31.519 94.173 -0.109 0.071 1.848 C17 NSX 17 NSX C18 C18 C 0 1 N N N 70.251 32.637 94.628 1.260 0.453 1.347 C18 NSX 18 NSX O19 O19 O 0 1 N N N 69.213 33.067 93.937 1.618 1.611 1.385 O19 NSX 19 NSX C20 C20 C 0 1 N N N 72.205 32.036 93.303 -1.060 -0.091 0.660 C20 NSX 20 NSX C22 C22 C 0 1 N N N 75.885 33.168 87.684 -7.826 -2.021 -1.643 C22 NSX 21 NSX C23 C23 C 0 1 Y N N 75.853 32.691 86.434 -9.161 -2.522 -1.153 C23 NSX 22 NSX C24 C24 C 0 1 Y N N 76.089 31.229 86.128 -10.143 -1.619 -0.786 C24 NSX 23 NSX C25 C25 C 0 1 Y N N 75.575 33.619 85.249 -9.401 -3.882 -1.079 C25 NSX 24 NSX C26 C26 C 0 1 Y N N 76.079 30.644 84.767 -11.367 -2.072 -0.337 C26 NSX 25 NSX C27 C27 C 0 1 Y N N 75.564 33.054 83.847 -10.622 -4.346 -0.632 C27 NSX 26 NSX C28 C28 C 0 1 Y N N 75.799 31.500 83.577 -11.612 -3.441 -0.254 C28 NSX 27 NSX N29 N29 N 0 1 N N N 70.659 33.159 95.956 2.086 -0.492 0.858 N29 NSX 28 NSX C30 C30 C 0 1 N N R 69.957 34.194 96.629 3.417 -0.121 0.371 C30 NSX 29 NSX C31 C31 C 0 1 N N N 70.008 35.623 95.786 3.318 0.339 -1.085 C31 NSX 30 NSX C32 C32 C 0 1 N N N 71.293 36.075 94.943 2.487 1.621 -1.160 C32 NSX 31 NSX C33 C33 C 0 1 N N N 71.662 37.574 95.073 2.387 2.081 -2.616 C33 NSX 32 NSX N34 N34 N 0 1 N N N 72.837 38.122 94.357 1.592 3.309 -2.687 N34 NSX 33 NSX C35 C35 C 0 1 N N N 74.141 38.349 95.024 1.365 3.911 -3.902 C35 NSX 34 NSX N36 N36 N 0 1 N N N 74.262 38.713 96.350 1.858 3.390 -4.990 N36 NSX 35 NSX N37 N37 N 0 1 N N N 75.358 38.218 94.379 0.618 5.064 -3.969 N37 NSX 36 NSX C38 C38 C 0 1 N N N 70.525 34.560 97.903 4.335 -1.312 0.460 C38 NSX 37 NSX O39 O39 O 0 1 N N N 69.749 34.980 98.815 3.919 -2.368 0.888 O39 NSX 38 NSX N40 N40 N 0 1 N N N 71.851 34.446 97.984 5.619 -1.205 0.064 N40 NSX 39 NSX C41 C41 C 0 1 N N S 72.615 34.804 99.138 6.512 -2.363 0.151 C41 NSX 40 NSX C42 C42 C 0 1 N N N 72.839 36.339 98.913 7.939 -1.891 0.256 C42 NSX 41 NSX O43 O43 O 0 1 N N N 73.248 36.761 97.847 8.186 -0.704 0.258 O43 NSX 42 NSX C44 C44 C 0 1 N N N 74.009 34.115 99.241 6.351 -3.226 -1.102 C44 NSX 43 NSX C45 C45 C 0 1 Y N N 74.694 34.654 100.556 4.957 -3.799 -1.143 C45 NSX 44 NSX C46 C46 C 0 1 Y N N 74.278 34.099 101.913 3.943 -3.102 -1.773 C46 NSX 45 NSX C47 C47 C 0 1 Y N N 75.820 35.801 100.473 4.697 -5.022 -0.554 C47 NSX 46 NSX C48 C48 C 0 1 Y N N 74.928 34.636 103.163 2.665 -3.625 -1.811 C48 NSX 47 NSX C49 C49 C 0 1 Y N N 76.434 36.302 101.728 3.420 -5.550 -0.590 C49 NSX 48 NSX C50 C50 C 0 1 Y N N 76.007 35.742 103.056 2.399 -4.850 -1.217 C50 NSX 49 NSX O51 O51 O 0 1 N N N 76.561 36.205 104.147 1.143 -5.366 -1.253 O51 NSX 50 NSX C52 C52 C 0 1 Y N N 70.286 39.352 100.296 12.687 -3.066 0.645 C52 NSX 51 NSX C53 C53 C 0 1 Y N N 70.355 39.777 101.864 13.248 -2.832 1.886 C53 NSX 52 NSX C54 C54 C 0 1 Y N N 69.016 39.870 102.618 14.559 -2.405 1.983 C54 NSX 53 NSX C55 C55 C 0 1 Y N N 67.724 39.573 101.893 15.309 -2.211 0.838 C55 NSX 54 NSX C56 C56 C 0 1 Y N N 67.700 39.181 100.434 14.749 -2.446 -0.404 C56 NSX 55 NSX C57 C57 C 0 1 Y N N 68.967 39.065 99.621 13.437 -2.872 -0.500 C57 NSX 56 NSX C58 C58 C 0 1 N N N 71.451 39.230 99.475 11.260 -3.539 0.540 C58 NSX 57 NSX C59 C59 C 0 1 N N N 72.725 38.697 99.938 10.328 -2.329 0.449 C59 NSX 58 NSX N60 N60 N 0 1 N N N 72.523 37.178 100.085 8.941 -2.788 0.347 N60 NSX 59 NSX C62 C62 C 0 1 Y N N 75.810 30.902 82.271 -12.926 -3.934 0.228 C62 NSX 60 NSX C63 C63 C 0 1 Y N N 76.000 29.354 82.104 -13.172 -5.304 0.311 C63 NSX 61 NSX C64 C64 C 0 1 Y N N 75.577 31.685 80.970 -13.917 -3.030 0.606 C64 NSX 62 NSX C65 C65 C 0 1 Y N N 75.985 28.697 80.727 -14.396 -5.757 0.761 C65 NSX 63 NSX C66 C66 C 0 1 Y N N 75.575 31.020 79.640 -15.137 -3.494 1.054 C66 NSX 64 NSX C67 C67 C 0 1 Y N N 75.761 29.550 79.528 -15.377 -4.854 1.129 C67 NSX 65 NSX C68 C68 C 0 1 N N N 74.987 32.881 88.719 -6.890 -1.862 -0.473 C68 NSX 66 NSX C69 C69 C 0 1 N N N 73.672 31.578 93.250 -2.415 -0.599 1.157 C69 NSX 67 NSX C70 C70 C 0 1 N N N 74.484 31.559 92.248 -3.366 -0.760 -0.031 C70 NSX 68 NSX C71 C71 C 0 1 N N N 74.169 32.018 90.813 -4.721 -1.269 0.466 C71 NSX 69 NSX N72 N72 N 0 1 N N N 75.314 32.206 89.774 -5.631 -1.423 -0.672 N72 NSX 70 NSX O73 O73 O 0 1 N N N 73.997 33.328 88.489 -7.269 -2.129 0.648 O73 NSX 71 NSX H1 H1 H 0 1 N N N 68.353 28.217 92.590 -2.284 3.177 3.555 H1 NSX 72 NSX H1A H1A H 0 1 N N N 67.963 29.930 92.494 -0.617 3.568 4.039 H1A NSX 73 NSX H5 H5 H 0 1 N N N 70.050 27.154 88.325 -3.537 6.535 0.551 H5 NSX 74 NSX H6 H6 H 0 1 N N N 68.905 27.194 90.579 -3.387 4.412 1.785 H6 NSX 75 NSX H8 H8 H 0 1 N N N 70.425 31.475 91.289 0.609 5.351 2.946 H8 NSX 76 NSX H9 H9 H 0 1 N N N 71.583 31.366 88.978 0.477 7.477 1.717 H9 NSX 77 NSX H10 H10 H 0 1 N N N 73.077 28.653 83.282 -1.839 11.744 -1.632 H10 NSX 78 NSX H11 H11 H 0 1 N N N 72.824 31.170 87.087 0.373 9.039 0.811 H11 NSX 79 NSX H13 H13 H 0 1 N N N 73.717 30.732 84.674 0.227 11.157 -0.432 H13 NSX 80 NSX H14 H14 H 0 1 N N N 70.471 27.183 86.630 -3.636 8.091 -0.365 H14 NSX 81 NSX H15 H15 H 0 1 N N N 71.452 26.852 84.286 -3.765 10.214 -1.602 H15 NSX 82 NSX HN16 HN16 H 0 0 N N N 69.672 31.517 92.751 -0.832 0.909 3.660 HN16 NSX 83 NSX H17 H17 H 0 1 N N N 71.631 30.922 94.951 -0.047 -0.871 2.394 H17 NSX 84 NSX H20 H20 H 0 1 N N N 71.833 31.845 92.286 -1.192 0.872 0.167 H20 NSX 85 NSX H20A H20A H 0 0 N N N 72.271 33.101 93.572 -0.641 -0.806 -0.047 H20A NSX 86 NSX H22 H22 H 0 1 N N N 76.856 32.829 88.073 -7.406 -2.737 -2.349 H22 NSX 87 NSX H22A H22A H 0 0 N N N 75.803 34.257 87.555 -7.958 -1.058 -2.136 H22A NSX 88 NSX H24 H24 H 0 1 N N N 76.278 30.566 86.959 -9.951 -0.558 -0.850 H24 NSX 89 NSX H25 H25 H 0 1 N N N 75.388 34.670 85.413 -8.633 -4.582 -1.372 H25 NSX 90 NSX H26 H26 H 0 1 N N N 76.276 29.590 84.635 -12.132 -1.367 -0.050 H26 NSX 91 NSX H27 H27 H 0 1 N N N 75.394 33.716 83.011 -10.809 -5.408 -0.574 H27 NSX 92 NSX HN29 HN29 H 0 0 N N N 71.465 32.764 96.397 1.800 -1.418 0.827 HN29 NSX 93 NSX H30 H30 H 0 1 N N N 68.948 33.770 96.737 3.814 0.690 0.981 H30 NSX 94 NSX H31 H31 H 0 1 N N N 69.187 35.561 95.056 4.317 0.530 -1.475 H31 NSX 95 NSX H31A H31A H 0 0 N N N 69.861 36.411 96.539 2.839 -0.439 -1.680 H31A NSX 96 NSX H32 H32 H 0 1 N N N 72.151 35.487 95.300 1.487 1.430 -0.770 H32 NSX 97 NSX H32A H32A H 0 0 N N N 71.086 35.872 93.882 2.965 2.399 -0.565 H32A NSX 98 NSX H33 H33 H 0 1 N N N 70.792 38.133 94.699 3.387 2.272 -3.005 H33 NSX 99 NSX H33A H33A H 0 0 N N N 71.851 37.747 96.143 1.909 1.303 -3.210 H33A NSX 100 NSX HN34 HN34 H 0 0 N N N 72.747 38.347 93.387 1.225 3.697 -1.877 HN34 NSX 101 NSX HN36 HN36 H 0 0 N N N 75.218 38.822 96.623 1.698 3.815 -5.847 HN36 NSX 102 NSX HN37 HN37 H 0 0 N N N 76.209 38.384 94.878 0.252 5.452 -3.159 HN37 NSX 103 NSX HN3A HN3A H 0 0 N N N 75.387 37.957 93.414 0.459 5.489 -4.826 HN3A NSX 104 NSX HN40 HN40 H 0 0 N N N 72.341 34.088 97.189 5.952 -0.361 -0.278 HN40 NSX 105 NSX H41 H41 H 0 1 N N N 72.092 34.506 100.058 6.258 -2.952 1.032 H41 NSX 106 NSX H44 H44 H 0 1 N N N 73.892 33.022 99.292 6.518 -2.614 -1.989 H44 NSX 107 NSX H44A H44A H 0 0 N N N 74.623 34.362 98.362 7.077 -4.039 -1.080 H44A NSX 108 NSX H46 H46 H 0 1 N N N 73.524 33.328 101.979 4.150 -2.148 -2.235 H46 NSX 109 NSX H47 H47 H 0 1 N N N 76.125 36.201 99.517 5.492 -5.567 -0.066 H47 NSX 110 NSX H48 H48 H 0 1 N N N 74.642 34.250 104.130 1.873 -3.080 -2.303 H48 NSX 111 NSX H49 H49 H 0 1 N N N 77.190 37.072 101.687 3.217 -6.506 -0.131 H49 NSX 112 NSX HO51 HO51 H 0 0 N N N 77.198 36.873 103.921 0.969 -5.925 -2.022 HO51 NSX 113 NSX H53 H53 H 0 1 N N N 71.295 39.984 102.353 12.663 -2.984 2.781 H53 NSX 114 NSX H54 H54 H 0 1 N N N 69.000 40.147 103.662 14.998 -2.221 2.953 H54 NSX 115 NSX H55 H55 H 0 1 N N N 66.791 39.643 102.433 16.333 -1.876 0.913 H55 NSX 116 NSX H56 H56 H 0 1 N N N 66.751 38.978 99.960 15.334 -2.294 -1.298 H56 NSX 117 NSX H57 H57 H 0 1 N N N 68.930 38.783 98.579 12.999 -3.055 -1.470 H57 NSX 118 NSX H58 H58 H 0 1 N N N 71.148 38.564 98.654 11.146 -4.153 -0.353 H58 NSX 119 NSX H58A H58A H 0 0 N N N 71.676 40.257 99.151 11.007 -4.128 1.421 H58A NSX 120 NSX H59 H59 H 0 1 N N N 73.522 38.913 99.212 10.443 -1.714 1.342 H59 NSX 121 NSX H59A H59A H 0 0 N N N 73.005 39.146 100.902 10.582 -1.740 -0.432 H59A NSX 122 NSX HN60 HN60 H 0 0 N N N 72.192 36.777 100.939 8.743 -3.738 0.346 HN60 NSX 123 NSX H63 H63 H 0 1 N N N 76.144 28.741 82.981 -12.406 -6.009 0.023 H63 NSX 124 NSX H64 H64 H 0 1 N N N 75.410 32.751 81.023 -13.730 -1.968 0.548 H64 NSX 125 NSX H65 H65 H 0 1 N N N 76.134 27.632 80.624 -14.587 -6.818 0.825 H65 NSX 126 NSX H66 H66 H 0 1 N N N 75.437 31.611 78.747 -15.905 -2.794 1.348 H66 NSX 127 NSX H67 H67 H 0 1 N N N 75.733 29.089 78.552 -16.333 -5.213 1.481 H67 NSX 128 NSX H69 H69 H 0 1 N N N 74.172 32.243 93.970 -2.283 -1.562 1.650 H69 NSX 129 NSX H70 H70 H 0 1 N N N 75.316 32.206 92.562 -3.498 0.203 -0.524 H70 NSX 130 NSX H71 H71 H 0 1 N N N 73.500 31.253 90.391 -4.589 -2.232 0.959 H71 NSX 131 NSX H71A H71A H 0 0 N N N 73.684 33.001 90.910 -5.141 -0.553 1.172 H71A NSX 132 NSX HN72 HN72 H 0 0 N N N 76.232 31.834 89.911 -5.328 -1.210 -1.568 HN72 NSX 133 NSX H69A H69A H 0 0 N N N 73.620 30.522 93.555 -2.835 0.117 1.864 H69A NSX 134 NSX H70A H70A H 0 0 N N N 74.754 30.498 92.139 -2.946 -1.476 -0.738 H70A NSX 135 # 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 NSX C1 C2 SING N N 1 NSX C1 C7 SING N N 2 NSX C2 O3 DOUB N N 3 NSX C2 N16 SING N N 4 NSX C4 C5 DOUB Y N 5 NSX C4 C9 SING Y N 6 NSX C4 C12 SING Y N 7 NSX C5 C6 SING Y N 8 NSX C6 C7 DOUB Y N 9 NSX C7 C8 SING Y N 10 NSX C8 C9 DOUB Y N 11 NSX C10 C13 DOUB Y N 12 NSX C10 C15 SING Y N 13 NSX C11 C12 DOUB Y N 14 NSX C11 C13 SING Y N 15 NSX C12 C14 SING Y N 16 NSX C14 C15 DOUB Y N 17 NSX N16 C17 SING N N 18 NSX C17 C18 SING N N 19 NSX C17 C20 SING N N 20 NSX C18 O19 DOUB N N 21 NSX C18 N29 SING N N 22 NSX C20 C69 SING N N 23 NSX C22 C23 SING N N 24 NSX C22 C68 SING N N 25 NSX C23 C24 DOUB Y N 26 NSX C23 C25 SING Y N 27 NSX C24 C26 SING Y N 28 NSX C25 C27 DOUB Y N 29 NSX C26 C28 DOUB Y N 30 NSX C27 C28 SING Y N 31 NSX C28 C62 SING Y N 32 NSX N29 C30 SING N N 33 NSX C30 C31 SING N N 34 NSX C30 C38 SING N N 35 NSX C31 C32 SING N N 36 NSX C32 C33 SING N N 37 NSX C33 N34 SING N N 38 NSX N34 C35 SING N N 39 NSX C35 N36 DOUB N N 40 NSX C35 N37 SING N N 41 NSX C38 O39 DOUB N N 42 NSX C38 N40 SING N N 43 NSX N40 C41 SING N N 44 NSX C41 C42 SING N N 45 NSX C41 C44 SING N N 46 NSX C42 O43 DOUB N N 47 NSX C42 N60 SING N N 48 NSX C44 C45 SING N N 49 NSX C45 C46 DOUB Y N 50 NSX C45 C47 SING Y N 51 NSX C46 C48 SING Y N 52 NSX C47 C49 DOUB Y N 53 NSX C48 C50 DOUB Y N 54 NSX C49 C50 SING Y N 55 NSX C50 O51 SING N N 56 NSX C52 C53 DOUB Y N 57 NSX C52 C57 SING Y N 58 NSX C52 C58 SING N N 59 NSX C53 C54 SING Y N 60 NSX C54 C55 DOUB Y N 61 NSX C55 C56 SING Y N 62 NSX C56 C57 DOUB Y N 63 NSX C58 C59 SING N N 64 NSX C59 N60 SING N N 65 NSX C62 C63 DOUB Y N 66 NSX C62 C64 SING Y N 67 NSX C63 C65 SING Y N 68 NSX C64 C66 DOUB Y N 69 NSX C65 C67 DOUB Y N 70 NSX C66 C67 SING Y N 71 NSX C68 N72 SING N N 72 NSX C68 O73 DOUB N N 73 NSX C69 C70 SING N N 74 NSX C70 C71 SING N N 75 NSX C71 N72 SING N N 76 NSX C1 H1 SING N N 77 NSX C1 H1A SING N N 78 NSX C5 H5 SING N N 79 NSX C6 H6 SING N N 80 NSX C8 H8 SING N N 81 NSX C9 H9 SING N N 82 NSX C10 H10 SING N N 83 NSX C11 H11 SING N N 84 NSX C13 H13 SING N N 85 NSX C14 H14 SING N N 86 NSX C15 H15 SING N N 87 NSX N16 HN16 SING N N 88 NSX C17 H17 SING N N 89 NSX C20 H20 SING N N 90 NSX C20 H20A SING N N 91 NSX C22 H22 SING N N 92 NSX C22 H22A SING N N 93 NSX C24 H24 SING N N 94 NSX C25 H25 SING N N 95 NSX C26 H26 SING N N 96 NSX C27 H27 SING N N 97 NSX N29 HN29 SING N N 98 NSX C30 H30 SING N N 99 NSX C31 H31 SING N N 100 NSX C31 H31A SING N N 101 NSX C32 H32 SING N N 102 NSX C32 H32A SING N N 103 NSX C33 H33 SING N N 104 NSX C33 H33A SING N N 105 NSX N34 HN34 SING N N 106 NSX N36 HN36 SING N N 107 NSX N37 HN37 SING N N 108 NSX N37 HN3A SING N N 109 NSX N40 HN40 SING N N 110 NSX C41 H41 SING N N 111 NSX C44 H44 SING N N 112 NSX C44 H44A SING N N 113 NSX C46 H46 SING N N 114 NSX C47 H47 SING N N 115 NSX C48 H48 SING N N 116 NSX C49 H49 SING N N 117 NSX O51 HO51 SING N N 118 NSX C53 H53 SING N N 119 NSX C54 H54 SING N N 120 NSX C55 H55 SING N N 121 NSX C56 H56 SING N N 122 NSX C57 H57 SING N N 123 NSX C58 H58 SING N N 124 NSX C58 H58A SING N N 125 NSX C59 H59 SING N N 126 NSX C59 H59A SING N N 127 NSX N60 HN60 SING N N 128 NSX C63 H63 SING N N 129 NSX C64 H64 SING N N 130 NSX C65 H65 SING N N 131 NSX C66 H66 SING N N 132 NSX C67 H67 SING N N 133 NSX C69 H69 SING N N 134 NSX C70 H70 SING N N 135 NSX C71 H71 SING N N 136 NSX C71 H71A SING N N 137 NSX N72 HN72 SING N N 138 NSX C69 H69A SING N N 139 NSX C70 H70A SING N N 140 # 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 NSX SMILES ACDLabs 11.02 "O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccc(O)cc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6" NSX SMILES_CANONICAL CACTVS 3.352 "NC(=N)NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6" NSX SMILES CACTVS 3.352 "NC(=N)NCCC[CH](NC(=O)[CH](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[CH](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6" NSX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6" NSX SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6" NSX InChI InChI 1.03 ;InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1 ; NSX InChIKey InChI 1.03 IFVMSTPAHOWZAK-HLRAQNEOSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier NSX "SYSTEMATIC NAME" ACDLabs 11.02 "N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide" NSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-N-[(2R)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]amino]-1-oxo-pentan-2-yl]-2,6-bis[2-(4-phenylphenyl)ethanoylamino]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NSX "Create component" 2009-07-22 PDBJ NSX "Modify aromatic_flag" 2011-06-04 RCSB NSX "Modify descriptor" 2011-06-04 RCSB #