data_KNM # _chem_comp.id KNM _chem_comp.name "ADA-(AHX)3-(LEU)3-VINYL SULFONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H92 N6 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-12 _chem_comp.pdbx_modified_date 2015-12-24 _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 949.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KNM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5A0Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KNM O1 O6 O 0 1 N N N 11.447 -13.462 -22.926 -7.067 1.816 0.998 O6 KNM 1 KNM C1 C7 C 0 1 N N N 11.519 -12.976 -24.042 -7.173 1.695 -0.204 C7 KNM 2 KNM C2 C8 C 0 1 N N N 11.457 -11.492 -24.258 -5.942 1.504 -1.053 C8 KNM 3 KNM N1 N9 N 0 1 N N N 11.654 -13.729 -25.134 -8.391 1.727 -0.780 N9 KNM 4 KNM C3 C10 C 0 1 N N S 12.298 -13.251 -26.344 -9.594 1.796 0.054 C10 KNM 5 KNM C4 C11 C 0 1 N N N 13.016 -14.405 -27.042 -9.947 3.261 0.318 C11 KNM 6 KNM C5 C12 C 0 1 N N N 14.280 -14.823 -26.299 -11.126 3.334 1.290 C12 KNM 7 KNM C6 C13 C 0 1 N N N 14.210 -16.294 -25.909 -10.707 2.759 2.644 C13 KNM 8 KNM C7 C14 C 0 1 N N N 15.527 -14.541 -27.130 -11.552 4.793 1.466 C14 KNM 9 KNM C8 C15 C 0 1 N N N 11.297 -12.584 -27.251 -10.738 1.125 -0.660 C15 KNM 10 KNM N2 N16 N 0 1 N N N 11.200 -13.001 -28.514 -11.819 0.717 0.035 N16 KNM 11 KNM C9 C17 C 0 1 N N S 9.927 -13.399 -29.086 -12.884 -0.030 -0.639 C17 KNM 12 KNM C10 C18 C 0 1 N N N 8.864 -12.346 -28.781 -12.525 -1.516 -0.667 C18 KNM 13 KNM C11 C19 C 0 1 N N N 7.709 -12.954 -27.993 -11.278 -1.723 -1.529 C19 KNM 14 KNM C12 C20 C 0 1 N N N 7.430 -12.151 -26.729 -10.845 -3.189 -1.457 C20 KNM 15 KNM C13 C21 C 0 1 N N N 6.458 -13.075 -28.857 -11.594 -1.356 -2.980 C21 KNM 16 KNM C14 C22 C 0 1 N N N 10.050 -13.660 -30.562 -14.180 0.160 0.107 C22 KNM 17 KNM O2 O23 O 0 1 N N N 10.931 -14.396 -30.965 -14.211 0.851 1.104 O23 KNM 18 KNM N3 N24 N 0 1 N N N 9.180 -13.083 -31.388 -15.304 -0.439 -0.333 N24 KNM 19 KNM C15 C25 C 0 1 N N S 8.881 -13.639 -32.698 -16.584 -0.168 0.326 C25 KNM 20 KNM C16 C26 C 0 1 N N N 6.621 -12.629 -32.216 -16.885 -2.566 0.961 C26 KNM 21 KNM C17 C27 C 0 1 N N N 8.686 -15.148 -32.581 -17.253 1.039 -0.334 C27 KNM 22 KNM C18 C28 C 0 1 N N N 9.603 -15.916 -33.526 -18.518 1.411 0.443 C28 KNM 23 KNM C19 C29 C 0 1 N N N 9.587 -17.407 -33.210 -18.133 1.891 1.844 C29 KNM 24 KNM C20 C30 C 0 1 N N N 11.024 -15.368 -33.486 -19.259 2.528 -0.294 C30 KNM 25 KNM O3 O31 O 0 1 N N N 10.598 -11.685 -26.815 -10.687 0.950 -1.859 O31 KNM 26 KNM C21 C41 C 0 1 N N N 7.616 -13.019 -33.298 -17.495 -1.390 0.194 C41 KNM 27 KNM S1 S42 S 0 1 N N N 6.454 -10.980 -32.207 -17.965 -4.015 0.805 S42 KNM 28 KNM O4 O43 O 0 1 N N N 7.297 -10.416 -31.192 -19.194 -3.737 1.460 O43 KNM 29 KNM O5 O44 O 0 1 N N N 6.823 -10.442 -33.487 -17.980 -4.423 -0.556 O44 KNM 30 KNM C22 C45 C 0 1 N N N 4.868 -10.610 -31.881 -17.064 -5.259 1.771 C45 KNM 31 KNM H1 H1 H 0 1 N N N 12.467 -11.091 -24.428 -6.011 0.554 -1.584 H1 KNM 32 KNM H2 H2 H 0 1 N N N 10.820 -11.261 -25.125 -5.868 2.318 -1.773 H2 KNM 33 KNM H4 H4 H 0 1 N N N 11.296 -14.663 -25.119 -8.471 1.704 -1.746 H4 KNM 34 KNM H5 H5 H 0 1 N N N 13.056 -12.504 -26.068 -9.409 1.291 1.001 H5 KNM 35 KNM H6 H6 H 0 1 N N N 12.334 -15.267 -27.096 -9.086 3.770 0.752 H6 KNM 36 KNM H7 H7 H 0 1 N N N 13.290 -14.090 -28.060 -10.219 3.745 -0.620 H7 KNM 37 KNM H8 H8 H 0 1 N N N 14.345 -14.228 -25.376 -11.961 2.757 0.893 H8 KNM 38 KNM H9 H9 H 0 1 N N N 13.304 -16.473 -25.311 -11.568 2.736 3.312 H9 KNM 39 KNM H10 H10 H 0 1 N N N 14.178 -16.913 -26.818 -10.327 1.746 2.507 H10 KNM 40 KNM H11 H11 H 0 1 N N N 15.098 -16.559 -25.316 -9.926 3.383 3.079 H11 KNM 41 KNM H12 H12 H 0 1 N N N 16.420 -14.852 -26.569 -11.851 5.203 0.502 H12 KNM 42 KNM H13 H13 H 0 1 N N N 15.473 -15.103 -28.074 -12.392 4.845 2.159 H13 KNM 43 KNM H14 H14 H 0 1 N N N 15.587 -13.464 -27.347 -10.717 5.370 1.864 H14 KNM 44 KNM H15 H15 H 0 1 N N N 12.023 -13.040 -29.080 -11.892 0.919 0.981 H15 KNM 45 KNM H16 H16 H 0 1 N N N 9.609 -14.336 -28.606 -12.996 0.337 -1.659 H16 KNM 46 KNM H17 H17 H 0 1 N N N 9.317 -11.537 -28.190 -12.326 -1.862 0.348 H17 KNM 47 KNM H18 H18 H 0 1 N N N 8.479 -11.937 -29.727 -13.355 -2.083 -1.088 H18 KNM 48 KNM H19 H19 H 0 1 N N N 8.007 -13.968 -27.689 -10.472 -1.088 -1.161 H19 KNM 49 KNM H20 H20 H 0 1 N N N 8.349 -12.081 -26.128 -11.651 -3.824 -1.825 H20 KNM 50 KNM H21 H21 H 0 1 N N N 7.094 -11.140 -27.004 -9.957 -3.336 -2.071 H21 KNM 51 KNM H22 H22 H 0 1 N N N 6.645 -12.651 -26.142 -10.620 -3.451 -0.423 H22 KNM 52 KNM H23 H23 H 0 1 N N N 5.643 -13.516 -28.264 -12.400 -1.991 -3.348 H23 KNM 53 KNM H24 H24 H 0 1 N N N 6.157 -12.077 -29.208 -11.902 -0.311 -3.031 H24 KNM 54 KNM H25 H25 H 0 1 N N N 6.671 -13.720 -29.722 -10.705 -1.503 -3.594 H25 KNM 55 KNM H26 H26 H 0 1 N N N 8.719 -12.244 -31.100 -15.266 -1.049 -1.086 H26 KNM 56 KNM H27 H27 H 0 1 N N N 9.722 -13.446 -33.380 -16.412 0.045 1.382 H27 KNM 57 KNM H28 H28 H 0 1 N N N 5.648 -13.097 -32.424 -15.903 -2.798 0.550 H28 KNM 58 KNM H29 H29 H 0 1 N N N 6.989 -12.968 -31.236 -16.784 -2.299 2.014 H29 KNM 59 KNM H30 H30 H 0 1 N N N 7.641 -15.391 -32.824 -16.563 1.884 -0.330 H30 KNM 60 KNM H31 H31 H 0 1 N N N 8.903 -15.455 -31.547 -17.517 0.791 -1.362 H31 KNM 61 KNM H32 H32 H 0 1 N N N 9.220 -15.784 -34.549 -19.164 0.537 0.523 H32 KNM 62 KNM H33 H33 H 0 1 N N N 8.552 -17.779 -33.245 -19.024 2.242 2.365 H33 KNM 63 KNM H34 H34 H 0 1 N N N 10.195 -17.945 -33.952 -17.688 1.067 2.401 H34 KNM 64 KNM H35 H35 H 0 1 N N N 10.002 -17.573 -32.205 -17.414 2.706 1.764 H35 KNM 65 KNM H36 H36 H 0 1 N N N 11.009 -14.293 -33.717 -18.613 3.402 -0.374 H36 KNM 66 KNM H37 H37 H 0 1 N N N 11.448 -15.522 -32.483 -19.533 2.185 -1.292 H37 KNM 67 KNM H38 H38 H 0 1 N N N 11.641 -15.894 -34.229 -20.160 2.792 0.259 H38 KNM 68 KNM H39 H39 H 0 1 N N N 7.894 -12.121 -33.869 -18.477 -1.158 0.606 H39 KNM 69 KNM H40 H40 H 0 1 N N N 7.144 -13.750 -33.971 -17.596 -1.656 -0.858 H40 KNM 70 KNM H41 H41 H 0 1 N N N 4.589 -11.023 -30.901 -16.958 -4.914 2.799 H41 KNM 71 KNM H42 H42 H 0 1 N N N 4.742 -9.517 -31.868 -17.616 -6.198 1.758 H42 KNM 72 KNM H43 H43 H 0 1 N N N 4.223 -11.044 -32.659 -16.077 -5.412 1.335 H43 KNM 73 KNM C23 C1 C 0 1 N N N ? ? ? -4.701 1.499 -0.158 C1 KNM 74 KNM C24 C2 C 0 1 N N N ? ? ? -3.452 1.304 -1.020 C2 KNM 75 KNM C25 C3 C 0 1 N N N ? ? ? -2.211 1.300 -0.126 C3 KNM 76 KNM C26 C4 C 0 1 N N N ? ? ? -0.962 1.105 -0.988 C4 KNM 77 KNM C27 C5 C 0 1 N N N ? ? ? 0.280 1.100 -0.094 C5 KNM 78 KNM N4 N1 N 0 1 N N N ? ? ? 1.475 0.914 -0.919 N1 KNM 79 KNM C28 C6 C 0 1 N N N ? ? ? 2.693 0.877 -0.342 C6 KNM 80 KNM O6 O1 O 0 1 N N N ? ? ? 2.799 0.998 0.860 O1 KNM 81 KNM C29 C16 C 0 1 N N N ? ? ? 3.923 0.685 -1.191 C16 KNM 82 KNM C30 C9 C 0 1 N N N ? ? ? 5.165 0.681 -0.297 C9 KNM 83 KNM C61 C23 C 0 1 N N N ? ? ? 6.414 0.486 -1.159 C23 KNM 84 KNM C62 C24 C 0 1 N N N ? ? ? 7.655 0.481 -0.264 C24 KNM 85 KNM C31 C31 C 0 1 N N N ? ? ? 8.904 0.287 -1.126 C31 KNM 86 KNM N5 N2 N 0 1 N N N ? ? ? 10.092 0.282 -0.270 N2 KNM 87 KNM C32 C32 C 0 1 N N N ? ? ? 11.315 0.124 -0.815 C32 KNM 88 KNM C33 C33 C 0 1 N N N ? ? ? 12.538 0.119 0.066 C33 KNM 89 KNM O7 O2 O 0 1 N N N ? ? ? 11.431 -0.014 -2.014 O2 KNM 90 KNM C34 C34 C 0 1 N N N ? ? ? 13.787 -0.075 -0.796 C34 KNM 91 KNM C35 C35 C 0 1 N N N ? ? ? 15.028 -0.080 0.099 C35 KNM 92 KNM C36 C36 C 0 1 N N N ? ? ? 16.277 -0.275 -0.763 C36 KNM 93 KNM C37 C37 C 0 1 N N N ? ? ? 17.518 -0.279 0.131 C37 KNM 94 KNM N6 N3 N 0 1 N N N ? ? ? 18.714 -0.466 -0.694 N3 KNM 95 KNM C38 C38 C 0 1 N N N ? ? ? 19.932 -0.503 -0.118 C38 KNM 96 KNM C39 C39 C 0 1 N N N ? ? ? 21.162 -0.694 -0.967 C39 KNM 97 KNM O8 O3 O 0 1 N N N ? ? ? 20.038 -0.382 1.085 O3 KNM 98 KNM C40 C40 C 0 1 N N N ? ? ? 22.403 -0.699 -0.072 C40 KNM 99 KNM C42 C42 C 0 1 N N N ? ? ? 23.653 -0.894 -0.934 C42 KNM 100 KNM C43 C43 C 0 1 N N N ? ? ? 22.500 0.634 0.673 C43 KNM 101 KNM C44 C44 C 0 1 N N N ? ? ? 22.299 -1.842 0.939 C44 KNM 102 KNM C47 C47 C 0 1 N N N ? ? ? 23.742 0.629 1.567 C47 KNM 103 KNM C48 C48 C 0 1 N N N ? ? ? 23.637 -0.514 2.579 C48 KNM 104 KNM C51 C51 C 0 1 N N N ? ? ? 24.789 -2.042 0.972 C51 KNM 105 KNM C49 C49 C 0 1 N N N ? ? ? 23.540 -1.847 1.834 C49 KNM 106 KNM C50 C50 C 0 1 N N N ? ? ? 24.991 0.434 0.705 C50 KNM 107 KNM C52 C52 C 0 1 N N N ? ? ? 24.894 -0.899 -0.040 C52 KNM 108 KNM H44 H44 H 0 1 N N N ? ? ? 25.784 -1.037 -0.654 H44 KNM 109 KNM H3 H3 H 0 1 N N N ? ? ? -4.632 2.448 0.372 H3 KNM 110 KNM H45 H45 H 0 1 N N N ? ? ? -4.776 0.684 0.562 H45 KNM 111 KNM H46 H46 H 0 1 N N N ? ? ? -3.521 0.355 -1.551 H46 KNM 112 KNM H47 H47 H 0 1 N N N ? ? ? -3.378 2.119 -1.741 H47 KNM 113 KNM H48 H48 H 0 1 N N N ? ? ? -2.142 2.249 0.405 H48 KNM 114 KNM H49 H49 H 0 1 N N N ? ? ? -2.285 0.485 0.595 H49 KNM 115 KNM H50 H50 H 0 1 N N N ? ? ? -1.031 0.156 -1.519 H50 KNM 116 KNM H51 H51 H 0 1 N N N ? ? ? -0.887 1.920 -1.709 H51 KNM 117 KNM H52 H52 H 0 1 N N N ? ? ? 0.349 2.050 0.437 H52 KNM 118 KNM H53 H53 H 0 1 N N N ? ? ? 0.205 0.286 0.627 H53 KNM 119 KNM H54 H54 H 0 1 N N N ? ? ? 1.391 0.817 -1.880 H54 KNM 120 KNM H55 H55 H 0 1 N N N ? ? ? 3.854 -0.264 -1.722 H55 KNM 121 KNM H56 H56 H 0 1 N N N ? ? ? 3.998 1.500 -1.912 H56 KNM 122 KNM H57 H57 H 0 1 N N N ? ? ? 5.234 1.630 0.234 H57 KNM 123 KNM H58 H58 H 0 1 N N N ? ? ? 5.090 -0.134 0.424 H58 KNM 124 KNM H59 H59 H 0 1 N N N ? ? ? 6.345 -0.463 -1.690 H59 KNM 125 KNM H60 H60 H 0 1 N N N ? ? ? 6.488 1.301 -1.879 H60 KNM 126 KNM H61 H61 H 0 1 N N N ? ? ? 7.724 1.431 0.266 H61 KNM 127 KNM H62 H62 H 0 1 N N N ? ? ? 7.580 -0.333 0.456 H62 KNM 128 KNM H63 H63 H 0 1 N N N ? ? ? 8.835 -0.663 -1.657 H63 KNM 129 KNM H64 H64 H 0 1 N N N ? ? ? 8.979 1.101 -1.847 H64 KNM 130 KNM H65 H65 H 0 1 N N N ? ? ? 10.000 0.393 0.689 H65 KNM 131 KNM H66 H66 H 0 1 N N N ? ? ? 12.607 1.069 0.597 H66 KNM 132 KNM H67 H67 H 0 1 N N N ? ? ? 12.463 -0.695 0.787 H67 KNM 133 KNM H68 H68 H 0 1 N N N ? ? ? 13.718 -1.025 -1.327 H68 KNM 134 KNM H69 H69 H 0 1 N N N ? ? ? 13.861 0.739 -1.516 H69 KNM 135 KNM H70 H70 H 0 1 N N N ? ? ? 15.097 0.869 0.630 H70 KNM 136 KNM H71 H71 H 0 1 N N N ? ? ? 14.953 -0.895 0.819 H71 KNM 137 KNM H72 H72 H 0 1 N N N ? ? ? 16.208 -1.224 -1.294 H72 KNM 138 KNM H73 H73 H 0 1 N N N ? ? ? 16.352 0.540 -1.484 H73 KNM 139 KNM H74 H74 H 0 1 N N N ? ? ? 17.587 0.670 0.662 H74 KNM 140 KNM H75 H75 H 0 1 N N N ? ? ? 17.444 -1.094 0.852 H75 KNM 141 KNM H76 H76 H 0 1 N N N ? ? ? 18.630 -0.562 -1.656 H76 KNM 142 KNM H77 H77 H 0 1 N N N ? ? ? 21.093 -1.644 -1.497 H77 KNM 143 KNM H78 H78 H 0 1 N N N ? ? ? 21.237 0.120 -1.687 H78 KNM 144 KNM H79 H79 H 0 1 N N N ? ? ? 23.583 -1.843 -1.465 H79 KNM 145 KNM H80 H80 H 0 1 N N N ? ? ? 23.727 -0.079 -1.655 H80 KNM 146 KNM H81 H81 H 0 1 N N N ? ? ? 22.575 1.448 -0.048 H81 KNM 147 KNM H82 H82 H 0 1 N N N ? ? ? 21.611 0.772 1.287 H82 KNM 148 KNM H83 H83 H 0 1 N N N ? ? ? 21.409 -1.704 1.553 H83 KNM 149 KNM H84 H84 H 0 1 N N N ? ? ? 22.230 -2.792 0.408 H84 KNM 150 KNM H85 H85 H 0 1 N N N ? ? ? 23.811 1.578 2.098 H85 KNM 151 KNM H86 H86 H 0 1 N N N ? ? ? 24.521 -0.518 3.216 H86 KNM 152 KNM H87 H87 H 0 1 N N N ? ? ? 22.747 -0.376 3.193 H87 KNM 153 KNM H88 H88 H 0 1 N N N ? ? ? 25.673 -2.045 1.609 H88 KNM 154 KNM H89 H89 H 0 1 N N N ? ? ? 24.720 -2.991 0.441 H89 KNM 155 KNM H90 H90 H 0 1 N N N ? ? ? 23.465 -2.662 2.554 H90 KNM 156 KNM H91 H91 H 0 1 N N N ? ? ? 25.065 1.249 -0.015 H91 KNM 157 KNM H92 H92 H 0 1 N N N ? ? ? 25.875 0.431 1.343 H92 KNM 158 # 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 KNM C18 C20 SING N N 1 KNM C18 C19 SING N N 2 KNM C18 C17 SING N N 3 KNM O5 S1 DOUB N N 4 KNM C21 C15 SING N N 5 KNM C21 C16 SING N N 6 KNM C15 C17 SING N N 7 KNM C15 N3 SING N N 8 KNM C16 S1 SING N N 9 KNM S1 C22 SING N N 10 KNM S1 O4 DOUB N N 11 KNM N3 C14 SING N N 12 KNM O2 C14 DOUB N N 13 KNM C14 C9 SING N N 14 KNM C9 C10 SING N N 15 KNM C9 N2 SING N N 16 KNM C13 C11 SING N N 17 KNM C10 C11 SING N N 18 KNM N2 C8 SING N N 19 KNM C11 C12 SING N N 20 KNM C8 O3 DOUB N N 21 KNM C8 C3 SING N N 22 KNM C7 C5 SING N N 23 KNM C4 C3 SING N N 24 KNM C4 C5 SING N N 25 KNM C3 N1 SING N N 26 KNM C5 C6 SING N N 27 KNM N1 C1 SING N N 28 KNM C2 C1 SING N N 29 KNM C1 O1 DOUB N N 30 KNM C2 H1 SING N N 31 KNM C2 H2 SING N N 32 KNM N1 H4 SING N N 33 KNM C3 H5 SING N N 34 KNM C4 H6 SING N N 35 KNM C4 H7 SING N N 36 KNM C5 H8 SING N N 37 KNM C6 H9 SING N N 38 KNM C6 H10 SING N N 39 KNM C6 H11 SING N N 40 KNM C7 H12 SING N N 41 KNM C7 H13 SING N N 42 KNM C7 H14 SING N N 43 KNM N2 H15 SING N N 44 KNM C9 H16 SING N N 45 KNM C10 H17 SING N N 46 KNM C10 H18 SING N N 47 KNM C11 H19 SING N N 48 KNM C12 H20 SING N N 49 KNM C12 H21 SING N N 50 KNM C12 H22 SING N N 51 KNM C13 H23 SING N N 52 KNM C13 H24 SING N N 53 KNM C13 H25 SING N N 54 KNM N3 H26 SING N N 55 KNM C15 H27 SING N N 56 KNM C16 H28 SING N N 57 KNM C16 H29 SING N N 58 KNM C17 H30 SING N N 59 KNM C17 H31 SING N N 60 KNM C18 H32 SING N N 61 KNM C19 H33 SING N N 62 KNM C19 H34 SING N N 63 KNM C19 H35 SING N N 64 KNM C20 H36 SING N N 65 KNM C20 H37 SING N N 66 KNM C20 H38 SING N N 67 KNM C21 H39 SING N N 68 KNM C21 H40 SING N N 69 KNM C22 H41 SING N N 70 KNM C22 H42 SING N N 71 KNM C22 H43 SING N N 72 KNM C2 C23 SING N N 73 KNM C23 C24 SING N N 74 KNM C24 C25 SING N N 75 KNM C25 C26 SING N N 76 KNM C26 C27 SING N N 77 KNM C27 N4 SING N N 78 KNM N4 C28 SING N N 79 KNM C28 O6 DOUB N N 80 KNM C28 C29 SING N N 81 KNM C29 C30 SING N N 82 KNM C30 C61 SING N N 83 KNM C61 C62 SING N N 84 KNM C62 C31 SING N N 85 KNM C31 N5 SING N N 86 KNM N5 C32 SING N N 87 KNM C32 C33 SING N N 88 KNM C32 O7 DOUB N N 89 KNM C33 C34 SING N N 90 KNM C34 C35 SING N N 91 KNM C35 C36 SING N N 92 KNM C36 C37 SING N N 93 KNM C37 N6 SING N N 94 KNM N6 C38 SING N N 95 KNM C38 C39 SING N N 96 KNM C38 O8 DOUB N N 97 KNM C39 C40 SING N N 98 KNM C40 C42 SING N N 99 KNM C40 C43 SING N N 100 KNM C40 C44 SING N N 101 KNM C42 C52 SING N N 102 KNM C43 C47 SING N N 103 KNM C47 C48 SING N N 104 KNM C52 C51 SING N N 105 KNM C48 C49 SING N N 106 KNM C49 C51 SING N N 107 KNM C44 C49 SING N N 108 KNM C47 C50 SING N N 109 KNM C50 C52 SING N N 110 KNM C52 H44 SING N N 111 KNM C23 H3 SING N N 112 KNM C23 H45 SING N N 113 KNM C24 H46 SING N N 114 KNM C24 H47 SING N N 115 KNM C25 H48 SING N N 116 KNM C25 H49 SING N N 117 KNM C26 H50 SING N N 118 KNM C26 H51 SING N N 119 KNM C27 H52 SING N N 120 KNM C27 H53 SING N N 121 KNM N4 H54 SING N N 122 KNM C29 H55 SING N N 123 KNM C29 H56 SING N N 124 KNM C30 H57 SING N N 125 KNM C30 H58 SING N N 126 KNM C61 H59 SING N N 127 KNM C61 H60 SING N N 128 KNM C62 H61 SING N N 129 KNM C62 H62 SING N N 130 KNM C31 H63 SING N N 131 KNM C31 H64 SING N N 132 KNM N5 H65 SING N N 133 KNM C33 H66 SING N N 134 KNM C33 H67 SING N N 135 KNM C34 H68 SING N N 136 KNM C34 H69 SING N N 137 KNM C35 H70 SING N N 138 KNM C35 H71 SING N N 139 KNM C36 H72 SING N N 140 KNM C36 H73 SING N N 141 KNM C37 H74 SING N N 142 KNM C37 H75 SING N N 143 KNM N6 H76 SING N N 144 KNM C39 H77 SING N N 145 KNM C39 H78 SING N N 146 KNM C42 H79 SING N N 147 KNM C42 H80 SING N N 148 KNM C43 H81 SING N N 149 KNM C43 H82 SING N N 150 KNM C44 H83 SING N N 151 KNM C44 H84 SING N N 152 KNM C47 H85 SING N N 153 KNM C48 H86 SING N N 154 KNM C48 H87 SING N N 155 KNM C51 H88 SING N N 156 KNM C51 H89 SING N N 157 KNM C49 H90 SING N N 158 KNM C50 H91 SING N N 159 KNM C50 H92 SING N N 160 # 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 KNM InChI InChI 1.03 ;InChI=1S/C51H92N6O8S/c1-36(2)26-42(21-25-66(7,64)65)55-49(62)44(28-38(5)6)57-50(63)43(27-37(3)4)56-47(60)20-12-8-9-15-22-52-45(58)18-13-10-16-23-53-46(59)19-14-11-17-24-54-48(61)35-51-32-39-29-40(33-51)31-41(30-39)34-51/h36-44H,8-35H2,1-7H3,(H,52,58)(H,53,59)(H,54,61)(H,55,62)(H,56,60)(H,57,63)/t39?,40?,41?,42-,43+,44+,51?/m1/s1 ; KNM InChIKey InChI 1.03 BVBBFBDIMMETKA-GNKIUVBNSA-N KNM SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2" KNM SMILES CACTVS 3.385 "CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2" KNM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(C1)CC(C3)C2" KNM SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(C1)CC(C3)C2" # 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 KNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[6-[6-[2-(1-adamantyl)ethanoylamino]hexanoylamino]hexanoylamino]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]heptanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KNM "Create component" 2015-05-12 EBI KNM "Initial release" 2015-12-29 RCSB #