data_NSY # _chem_comp.id NSY _chem_comp.name "N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H64 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-30 _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 941.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSY _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 3H8B _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 NSY C1 C1 C 0 1 N N N 13.224 21.416 41.235 1.268 3.347 -3.198 C1 NSY 1 NSY C2 C2 C 0 1 N N N 13.021 22.644 41.703 0.752 2.273 -2.274 C2 NSY 2 NSY O3 O3 O 0 1 N N N 13.805 23.528 41.592 0.479 2.543 -1.124 O3 NSY 3 NSY C4 C4 C 0 1 Y N N 11.584 19.562 37.386 1.503 7.056 -1.084 C4 NSY 4 NSY C5 C5 C 0 1 Y N N 12.123 18.734 38.637 2.595 6.189 -1.100 C5 NSY 5 NSY C6 C6 C 0 1 Y N N 12.620 19.422 39.812 2.513 4.993 -1.784 C6 NSY 6 NSY C7 C7 C 0 1 Y N N 12.615 20.970 39.906 1.351 4.654 -2.453 C7 NSY 7 NSY C8 C8 C 0 1 Y N N 12.060 21.880 38.687 0.265 5.510 -2.440 C8 NSY 8 NSY C9 C9 C 0 1 Y N N 11.553 21.103 37.451 0.335 6.708 -1.759 C9 NSY 9 NSY C10 C10 C 0 1 Y N N 10.239 16.757 33.941 1.735 10.741 1.025 C10 NSY 10 NSY C11 C11 C 0 1 Y N N 10.569 19.354 34.828 0.492 9.206 -0.329 C11 NSY 11 NSY C12 C12 C 0 1 Y N N 11.098 18.763 36.174 1.583 8.340 -0.345 C12 NSY 12 NSY C13 C13 C 0 1 Y N N 10.159 18.315 33.771 0.573 10.402 0.355 C13 NSY 13 NSY C14 C14 C 0 1 Y N N 11.186 17.057 36.349 2.749 8.684 0.335 C14 NSY 14 NSY C15 C15 C 0 1 Y N N 10.759 16.155 35.265 2.821 9.885 1.012 C15 NSY 15 NSY N16 N16 N 0 1 N N N 11.716 22.786 42.412 0.595 1.014 -2.726 N16 NSY 16 NSY C17 C17 C 0 1 N N S 11.152 23.917 43.068 0.094 -0.030 -1.828 C17 NSY 17 NSY C18 C18 C 0 1 N N N 9.982 23.241 43.687 -1.276 0.352 -1.330 C18 NSY 18 NSY O19 O19 O 0 1 N N N 9.469 22.136 43.203 -1.638 1.509 -1.376 O19 NSY 19 NSY C20 C20 C 0 1 N N N 10.750 24.954 42.135 1.045 -0.180 -0.640 C20 NSY 20 NSY C22 C22 C 0 1 N N N 10.314 29.135 36.826 7.817 -2.074 1.676 C22 NSY 21 NSY C23 C23 C 0 1 Y N N 10.808 29.041 35.620 9.153 -2.575 1.191 C23 NSY 22 NSY C24 C24 C 0 1 Y N N 12.249 28.750 35.322 10.132 -1.672 0.817 C24 NSY 23 NSY C25 C25 C 0 1 Y N N 9.907 29.252 34.472 9.397 -3.935 1.126 C25 NSY 24 NSY C26 C26 C 0 1 Y N N 12.776 28.644 33.935 11.357 -2.125 0.371 C26 NSY 25 NSY C27 C27 C 0 1 Y N N 10.419 29.153 33.067 10.619 -4.398 0.682 C27 NSY 26 NSY C28 C28 C 0 1 Y N N 11.881 28.847 32.752 11.607 -3.494 0.298 C28 NSY 27 NSY N29 N29 N 0 1 N N N 9.499 23.929 44.920 -2.100 -0.592 -0.834 N29 NSY 28 NSY C30 C30 C 0 1 N N R 8.445 23.383 45.660 -3.432 -0.221 -0.349 C30 NSY 29 NSY C31 C31 C 0 1 N N N 7.044 23.096 44.848 -3.334 0.250 1.103 C31 NSY 30 NSY C32 C32 C 0 1 N N N 6.371 24.116 43.844 -2.507 1.535 1.169 C32 NSY 31 NSY C33 C33 C 0 1 N N N 5.085 24.739 44.413 -2.409 2.005 2.621 C33 NSY 32 NSY N34 N34 N 0 1 N N N 4.301 25.715 43.633 -1.617 3.236 2.684 N34 NSY 33 NSY C35 C35 C 0 1 N N N 4.096 27.087 44.132 -1.391 3.848 3.894 C35 NSY 34 NSY N36 N36 N 0 1 N N N 3.732 27.378 45.443 -1.910 3.305 5.046 N36 NSY 35 NSY N37 N37 N 0 1 N N N 4.264 28.208 43.337 -0.687 4.943 3.950 N37 NSY 36 NSY C38 C38 C 0 1 N N N 8.023 24.113 46.831 -4.347 -1.415 -0.430 C38 NSY 37 NSY O39 O39 O 0 1 N N N 7.421 23.468 47.690 -3.928 -2.473 -0.850 O39 NSY 38 NSY N40 N40 N 0 1 N N N 8.318 25.413 46.934 -5.631 -1.309 -0.035 N40 NSY 39 NSY C41 C41 C 0 1 N N S 7.947 26.182 48.103 -6.520 -2.470 -0.113 C41 NSY 40 NSY C42 C42 C 0 1 N N N 6.393 26.510 47.965 -7.949 -2.003 -0.221 C42 NSY 41 NSY O43 O43 O 0 1 N N N 5.957 27.100 47.008 -8.200 -0.816 -0.232 O43 NSY 42 NSY C44 C44 C 0 1 N N N 8.694 27.546 48.249 -6.357 -3.324 1.146 C44 NSY 43 NSY C45 C45 C 0 1 Y N N 8.165 28.239 49.555 -4.962 -3.892 1.191 C45 NSY 44 NSY C46 C46 C 0 1 Y N N 8.705 27.797 50.911 -3.949 -3.189 1.815 C46 NSY 45 NSY C47 C47 C 0 1 Y N N 7.051 29.411 49.480 -4.697 -5.119 0.612 C47 NSY 46 NSY C48 C48 C 0 1 Y N N 8.183 28.456 52.167 -2.669 -3.710 1.856 C48 NSY 47 NSY C49 C49 C 0 1 Y N N 6.569 30.029 50.733 -3.417 -5.640 0.652 C49 NSY 48 NSY C50 C50 C 0 1 Y N N 7.106 29.575 52.058 -2.403 -4.934 1.272 C50 NSY 49 NSY C52 C52 C 0 1 Y N N 3.157 24.087 49.361 -12.694 -3.194 -0.601 C52 NSY 50 NSY C53 C53 C 0 1 Y N N 2.613 24.006 50.900 -13.256 -2.971 -1.844 C53 NSY 51 NSY C54 C54 C 0 1 Y N N 2.505 22.594 51.493 -14.568 -2.547 -1.944 C54 NSY 52 NSY C55 C55 C 0 1 Y N N 2.890 21.395 50.658 -15.319 -2.348 -0.800 C55 NSY 53 NSY C56 C56 C 0 1 Y N N 3.384 21.529 49.247 -14.757 -2.571 0.443 C56 NSY 54 NSY C57 C57 C 0 1 Y N N 3.523 22.860 48.586 -13.444 -2.994 0.543 C57 NSY 55 NSY C58 C58 C 0 1 N N N 3.329 25.294 48.655 -11.266 -3.662 -0.493 C58 NSY 56 NSY C59 C59 C 0 1 N N N 4.098 26.416 49.160 -10.337 -2.449 -0.411 C59 NSY 57 NSY N60 N60 N 0 1 N N N 5.601 26.078 49.145 -8.948 -2.903 -0.306 N60 NSY 58 NSY C62 C62 C 0 1 Y N N 12.389 28.713 31.436 12.922 -3.987 -0.181 C62 NSY 59 NSY C63 C63 C 0 1 Y N N 13.881 28.368 31.162 13.171 -5.356 -0.254 C63 NSY 60 NSY C64 C64 C 0 1 Y N N 11.531 28.914 30.190 13.910 -3.082 -0.566 C64 NSY 61 NSY C65 C65 C 0 1 Y N N 14.400 28.236 29.730 14.396 -5.808 -0.701 C65 NSY 62 NSY C66 C66 C 0 1 Y N N 12.064 28.789 28.823 15.131 -3.546 -1.011 C66 NSY 63 NSY C67 C67 C 0 1 Y N N 13.491 28.458 28.599 15.375 -4.906 -1.076 C67 NSY 64 NSY C68 C68 C 0 1 N N N 10.248 28.162 37.799 6.880 -1.926 0.506 C68 NSY 65 NSY C69 C69 C 0 1 N N N 11.419 26.292 42.070 2.401 -0.688 -1.133 C69 NSY 66 NSY C70 C70 C 0 1 N N N 11.513 27.130 41.127 3.352 -0.838 0.056 C70 NSY 67 NSY C71 C71 C 0 1 N N N 10.924 26.978 39.726 4.709 -1.346 -0.437 C71 NSY 68 NSY N72 N72 N 0 1 N N N 11.122 28.099 38.709 5.620 -1.490 0.701 N72 NSY 69 NSY O73 O73 O 0 1 N N N 9.343 27.499 37.641 7.259 -2.201 -0.613 O73 NSY 70 NSY H1 H1 H 0 1 N N N 14.313 21.318 41.113 2.259 3.070 -3.558 H1 NSY 71 NSY H1A H1A H 0 1 N N N 12.815 20.734 41.995 0.591 3.454 -4.045 H1A NSY 72 NSY H5 H5 H 0 1 N N N 12.118 17.654 38.609 3.503 6.454 -0.578 H5 NSY 73 NSY H6 H6 H 0 1 N N N 13.002 18.844 40.640 3.359 4.321 -1.797 H6 NSY 74 NSY H8 H8 H 0 1 N N N 12.045 22.959 38.735 -0.640 5.240 -2.964 H8 NSY 75 NSY H9 H9 H 0 1 N N N 11.165 21.655 36.608 -0.514 7.376 -1.750 H9 NSY 76 NSY H10 H10 H 0 1 N N N 9.931 16.108 33.135 1.795 11.679 1.556 H10 NSY 77 NSY H11 H11 H 0 1 N N N 10.496 20.417 34.652 -0.415 8.944 -0.855 H11 NSY 78 NSY H13 H13 H 0 1 N N N 9.784 18.690 32.830 -0.273 11.074 0.368 H13 NSY 79 NSY H14 H14 H 0 1 N N N 11.561 16.637 37.271 3.598 8.016 0.326 H14 NSY 80 NSY H15 H15 H 0 1 N N N 10.809 15.084 35.395 3.727 10.156 1.533 H15 NSY 81 NSY HN16 HN16 H 0 0 N N N 11.151 21.961 42.429 0.814 0.798 -3.646 HN16 NSY 82 NSY H17 H17 H 0 1 N N N 11.822 24.453 43.757 0.034 -0.975 -2.367 H17 NSY 83 NSY H20 H20 H 0 1 N N N 10.887 24.513 41.136 1.174 0.787 -0.153 H20 NSY 84 NSY H20A H20A H 0 0 N N N 9.698 25.168 42.376 0.627 -0.892 0.072 H20A NSY 85 NSY H22 H22 H 0 1 N N N 10.918 29.927 37.292 7.399 -2.786 2.388 H22 NSY 86 NSY H22A H22A H 0 0 N N N 9.261 29.402 36.655 7.946 -1.107 2.163 H22A NSY 87 NSY H24 H24 H 0 1 N N N 12.931 28.612 36.148 9.937 -0.612 0.873 H24 NSY 88 NSY H25 H25 H 0 1 N N N 8.866 29.481 34.646 8.630 -4.635 1.424 H25 NSY 89 NSY H26 H26 H 0 1 N N N 13.820 28.417 33.779 12.121 -1.420 0.078 H26 NSY 90 NSY H27 H27 H 0 1 N N N 9.730 29.303 32.249 10.808 -5.460 0.632 H27 NSY 91 NSY HN29 HN29 H 0 0 N N N 9.929 24.781 45.218 -1.811 -1.517 -0.797 HN29 NSY 92 NSY H30 H30 H 0 1 N N N 8.952 22.446 45.934 -3.831 0.585 -0.966 H30 NSY 93 NSY H31 H31 H 0 1 N N N 7.248 22.200 44.244 -4.334 0.441 1.492 H31 NSY 94 NSY H31A H31A H 0 0 N N N 6.291 22.937 45.634 -2.853 -0.523 1.704 H31A NSY 95 NSY H32 H32 H 0 1 N N N 7.087 24.924 43.636 -1.506 1.344 0.780 H32 NSY 96 NSY H32A H32A H 0 0 N N N 6.118 23.579 42.918 -2.988 2.307 0.568 H32A NSY 97 NSY H33 H33 H 0 1 N N N 4.405 23.896 44.607 -3.409 2.197 3.010 H33 NSY 98 NSY H33A H33A H 0 0 N N N 5.388 25.264 45.331 -1.928 1.233 3.221 H33A NSY 99 NSY HN34 HN34 H 0 0 N N N 3.904 25.443 42.756 -1.251 3.619 1.871 HN34 NSY 100 NSY HN36 HN36 H 0 0 N N N 3.616 28.329 45.730 -2.434 2.490 5.004 HN36 NSY 101 NSY HN3A HN3A H 0 0 N N N 3.586 26.636 46.098 -1.751 3.737 5.900 HN3A NSY 102 NSY HN37 HN37 H 0 0 N N N 4.094 29.054 43.842 -0.528 5.375 4.804 HN37 NSY 103 NSY HN40 HN40 H 0 0 N N N 8.806 25.864 46.187 -5.966 -0.463 0.302 HN40 NSY 104 NSY H41 H41 H 0 1 N N N 8.211 25.579 48.984 -6.265 -3.065 -0.990 H41 NSY 105 NSY H44 H44 H 0 1 N N N 9.778 27.377 48.323 -6.526 -2.706 2.028 H44 NSY 106 NSY H44A H44A H 0 0 N N N 8.493 28.183 47.375 -7.081 -4.138 1.130 H44A NSY 107 NSY H46 H46 H 0 1 N N N 9.453 27.021 50.973 -4.157 -2.232 2.271 H46 NSY 108 NSY H47 H47 H 0 1 N N N 6.665 29.737 48.526 -5.489 -5.670 0.128 H47 NSY 109 NSY H48 H48 H 0 1 N N N 8.555 28.152 53.134 -1.878 -3.161 2.344 H48 NSY 110 NSY H49 H49 H 0 1 N N N 5.826 30.812 50.694 -3.210 -6.599 0.200 H49 NSY 111 NSY H50 H50 H 0 1 N N N 6.735 30.037 52.961 -1.403 -5.342 1.304 H50 NSY 112 NSY H53 H53 H 0 1 N N N 2.347 24.888 51.463 -12.670 -3.127 -2.738 H53 NSY 113 NSY H54 H54 H 0 1 N N N 2.154 22.458 52.505 -15.007 -2.373 -2.915 H54 NSY 114 NSY H55 H55 H 0 1 N N N 2.807 20.409 51.091 -16.344 -2.016 -0.878 H55 NSY 115 NSY H56 H56 H 0 1 N N N 3.646 20.638 48.695 -15.343 -2.414 1.337 H56 NSY 116 NSY H57 H57 H 0 1 N N N 3.880 22.936 47.570 -13.005 -3.169 1.514 H57 NSY 117 NSY H58 H58 H 0 1 N N N 3.826 25.007 47.717 -11.149 -4.270 0.404 H58 NSY 118 NSY H58A H58A H 0 0 N N N 2.312 25.687 48.511 -11.010 -4.256 -1.370 H58A NSY 119 NSY H59 H59 H 0 1 N N N 3.918 27.295 48.524 -10.453 -1.841 -1.309 H59 NSY 120 NSY H59A H59A H 0 0 N N N 3.786 26.635 50.192 -10.592 -1.854 0.466 H59A NSY 121 NSY HN60 HN60 H 0 0 N N N 6.028 25.585 49.903 -8.748 -3.852 -0.298 HN60 NSY 122 NSY H63 H63 H 0 1 N N N 14.557 28.220 31.991 12.408 -6.061 0.039 H63 NSY 123 NSY H64 H64 H 0 1 N N N 10.487 29.159 30.316 13.720 -2.020 -0.515 H64 NSY 124 NSY H65 H65 H 0 1 N N N 15.434 27.980 29.551 14.591 -6.869 -0.757 H65 NSY 125 NSY H66 H66 H 0 1 N N N 11.410 28.940 27.977 15.897 -2.846 -1.309 H66 NSY 126 NSY H67 H67 H 0 1 N N N 13.867 28.379 27.590 16.332 -5.265 -1.425 H67 NSY 127 NSY H69 H69 H 0 1 N N N 10.898 26.863 42.853 2.272 -1.655 -1.619 H69 NSY 128 NSY H70 H70 H 0 1 N N N 11.037 28.039 41.524 3.482 0.129 0.543 H70 NSY 129 NSY H71 H71 H 0 1 N N N 11.387 26.080 39.291 4.580 -2.313 -0.923 H71 NSY 130 NSY H71A H71A H 0 0 N N N 9.837 26.867 39.857 5.127 -0.634 -1.149 H71A NSY 131 NSY HN72 HN72 H 0 0 N N N 11.889 28.738 38.760 5.316 -1.271 1.596 HN72 NSY 132 NSY H69A H69A H 0 0 N N N 12.470 26.050 42.287 2.819 0.024 -1.844 H69A NSY 133 NSY H70A H70A H 0 0 N N N 12.595 27.226 40.957 2.935 -1.550 0.768 H70A NSY 134 # 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 NSY C1 C2 SING N N 1 NSY C7 C1 SING N N 2 NSY C1 H1 SING N N 3 NSY C1 H1A SING N N 4 NSY O3 C2 DOUB N N 5 NSY C2 N16 SING N N 6 NSY C4 C5 DOUB Y N 7 NSY C12 C4 SING Y N 8 NSY C4 C9 SING Y N 9 NSY C5 C6 SING Y N 10 NSY C5 H5 SING N N 11 NSY C6 C7 DOUB Y N 12 NSY C6 H6 SING N N 13 NSY C8 C7 SING Y N 14 NSY C9 C8 DOUB Y N 15 NSY C8 H8 SING N N 16 NSY C9 H9 SING N N 17 NSY C13 C10 DOUB Y N 18 NSY C10 C15 SING Y N 19 NSY C10 H10 SING N N 20 NSY C13 C11 SING Y N 21 NSY C11 C12 DOUB Y N 22 NSY C11 H11 SING N N 23 NSY C12 C14 SING Y N 24 NSY C13 H13 SING N N 25 NSY C15 C14 DOUB Y N 26 NSY C14 H14 SING N N 27 NSY C15 H15 SING N N 28 NSY N16 C17 SING N N 29 NSY N16 HN16 SING N N 30 NSY C20 C17 SING N N 31 NSY C17 C18 SING N N 32 NSY C17 H17 SING N N 33 NSY O19 C18 DOUB N N 34 NSY C18 N29 SING N N 35 NSY C69 C20 SING N N 36 NSY C20 H20 SING N N 37 NSY C20 H20A SING N N 38 NSY C23 C22 SING N N 39 NSY C22 C68 SING N N 40 NSY C22 H22 SING N N 41 NSY C22 H22A SING N N 42 NSY C25 C23 DOUB Y N 43 NSY C24 C23 SING Y N 44 NSY C26 C24 DOUB Y N 45 NSY C24 H24 SING N N 46 NSY C27 C25 SING Y N 47 NSY C25 H25 SING N N 48 NSY C28 C26 SING Y N 49 NSY C26 H26 SING N N 50 NSY C28 C27 DOUB Y N 51 NSY C27 H27 SING N N 52 NSY C62 C28 SING Y N 53 NSY N29 C30 SING N N 54 NSY N29 HN29 SING N N 55 NSY C31 C30 SING N N 56 NSY C30 C38 SING N N 57 NSY C30 H30 SING N N 58 NSY C32 C31 SING N N 59 NSY C31 H31 SING N N 60 NSY C31 H31A SING N N 61 NSY C32 C33 SING N N 62 NSY C32 H32 SING N N 63 NSY C32 H32A SING N N 64 NSY N34 C33 SING N N 65 NSY C33 H33 SING N N 66 NSY C33 H33A SING N N 67 NSY N34 C35 SING N N 68 NSY N34 HN34 SING N N 69 NSY N37 C35 DOUB N N 70 NSY C35 N36 SING N N 71 NSY N36 HN36 SING N N 72 NSY N36 HN3A SING N N 73 NSY N37 HN37 SING N N 74 NSY C38 N40 SING N N 75 NSY C38 O39 DOUB N N 76 NSY N40 C41 SING N N 77 NSY N40 HN40 SING N N 78 NSY C42 C41 SING N N 79 NSY C41 C44 SING N N 80 NSY C41 H41 SING N N 81 NSY O43 C42 DOUB N N 82 NSY C42 N60 SING N N 83 NSY C44 C45 SING N N 84 NSY C44 H44 SING N N 85 NSY C44 H44A SING N N 86 NSY C47 C45 DOUB Y N 87 NSY C45 C46 SING Y N 88 NSY C46 C48 DOUB Y N 89 NSY C46 H46 SING N N 90 NSY C47 C49 SING Y N 91 NSY C47 H47 SING N N 92 NSY C50 C48 SING Y N 93 NSY C48 H48 SING N N 94 NSY C49 C50 DOUB Y N 95 NSY C49 H49 SING N N 96 NSY C50 H50 SING N N 97 NSY C57 C52 DOUB Y N 98 NSY C58 C52 SING N N 99 NSY C52 C53 SING Y N 100 NSY C53 C54 DOUB Y N 101 NSY C53 H53 SING N N 102 NSY C55 C54 SING Y N 103 NSY C54 H54 SING N N 104 NSY C56 C55 DOUB Y N 105 NSY C55 H55 SING N N 106 NSY C57 C56 SING Y N 107 NSY C56 H56 SING N N 108 NSY C57 H57 SING N N 109 NSY C58 C59 SING N N 110 NSY C58 H58 SING N N 111 NSY C58 H58A SING N N 112 NSY N60 C59 SING N N 113 NSY C59 H59 SING N N 114 NSY C59 H59A SING N N 115 NSY N60 HN60 SING N N 116 NSY C64 C62 DOUB Y N 117 NSY C63 C62 SING Y N 118 NSY C65 C63 DOUB Y N 119 NSY C63 H63 SING N N 120 NSY C66 C64 SING Y N 121 NSY C64 H64 SING N N 122 NSY C67 C65 SING Y N 123 NSY C65 H65 SING N N 124 NSY C67 C66 DOUB Y N 125 NSY C66 H66 SING N N 126 NSY C67 H67 SING N N 127 NSY O73 C68 DOUB N N 128 NSY C68 N72 SING N N 129 NSY C70 C69 SING N N 130 NSY C69 H69 SING N N 131 NSY C71 C70 SING N N 132 NSY C70 H70 SING N N 133 NSY N72 C71 SING N N 134 NSY C71 H71 SING N N 135 NSY C71 H71A SING N N 136 NSY N72 HN72 SING N N 137 NSY C69 H69A SING N N 138 NSY C70 H70A SING N N 139 # 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 NSY SMILES ACDLabs 11.02 "O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccccc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6" NSY 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](Cc5ccccc5)C(=O)NCCc6ccccc6" NSY 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](Cc5ccccc5)C(=O)NCCc6ccccc6" NSY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6" NSY SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCNC(=O)C(Cc2ccccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6" NSY InChI InChI 1.03 ;InChI=1S/C57H64N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-12,16-23,26-33,49-51H,13-15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/t49-,50+,51-/m0/s1 ; NSY InChIKey InChI 1.03 YLNSEFZQVOPLSQ-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 NSY "SYSTEMATIC NAME" ACDLabs 11.02 "N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide" NSY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-N-[(2R)-5-carbamimidamido-1-oxo-1-[[(2S)-1-oxo-1-(phenethylamino)-3-phenyl-propan-2-yl]amino]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 NSY "Create component" 2009-07-30 PDBJ NSY "Modify aromatic_flag" 2011-06-04 RCSB NSY "Modify descriptor" 2011-06-04 RCSB #