data_NWT # _chem_comp.id NWT _chem_comp.name "N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H52 F2 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-06 _chem_comp.pdbx_modified_date 2020-03-20 _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 770.862 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NWT _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 6TTZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NWT C8 C1 C 0 1 N N S 15.982 -14.609 -10.357 -3.056 0.414 0.365 C8 NWT 1 NWT C5 C2 C 0 1 N N N 19.477 -17.202 -8.018 -7.668 -0.964 1.062 C5 NWT 2 NWT C6 C3 C 0 1 N N N 18.418 -17.115 -9.056 -6.581 -0.359 1.534 C6 NWT 3 NWT N6 N1 N 0 1 N N N 13.345 -12.266 -5.830 2.422 2.403 1.429 N6 NWT 4 NWT N1 N2 N 0 1 N N N 16.796 -15.757 -10.068 -4.266 0.334 1.187 N1 NWT 5 NWT C2 C4 C 0 1 N N N 21.693 -19.928 -6.653 -11.357 -0.540 1.993 C2 NWT 6 NWT N3 N3 N 0 1 N N N 13.626 -18.439 -7.916 3.346 -3.416 -0.374 N3 NWT 7 NWT C4 C5 C 0 1 N N N 20.154 -18.529 -7.947 -8.912 -1.046 1.908 C4 NWT 8 NWT C1 C6 C 0 1 N N N 22.593 -19.930 -5.455 -12.539 0.049 1.220 C1 NWT 9 NWT C3 C7 C 0 1 N N N 20.987 -18.600 -6.704 -10.094 -0.457 1.135 C3 NWT 10 NWT C7 C8 C 0 1 N N N 17.716 -15.801 -9.154 -5.366 -0.279 0.709 C7 NWT 11 NWT O1 O1 O 0 1 N N N 18.037 -14.887 -8.437 -5.355 -0.766 -0.406 O1 NWT 12 NWT C9 C9 C 0 1 N N N 15.465 -14.758 -11.801 -3.149 1.627 -0.563 C9 NWT 13 NWT C10 C10 C 0 1 Y N N 16.416 -14.604 -12.829 -4.281 1.428 -1.538 C10 NWT 14 NWT C11 C11 C 0 1 Y N N 17.003 -15.649 -13.511 -5.552 1.865 -1.218 C11 NWT 15 NWT C12 C12 C 0 1 Y N N 17.917 -15.420 -14.528 -6.593 1.683 -2.113 C12 NWT 16 NWT F1 F1 F 0 1 N N N 18.389 -16.258 -15.083 -7.836 2.110 -1.800 F1 NWT 17 NWT C13 C13 C 0 1 Y N N 18.241 -14.121 -14.854 -6.360 1.062 -3.328 C13 NWT 18 NWT C14 C14 C 0 1 Y N N 17.670 -13.059 -14.189 -5.086 0.625 -3.648 C14 NWT 19 NWT F2 F2 F 0 1 N N N 17.949 -11.971 -14.451 -4.857 0.020 -4.833 F2 NWT 20 NWT C15 C15 C 0 1 Y N N 16.771 -13.324 -13.190 -4.046 0.813 -2.753 C15 NWT 21 NWT C16 C16 C 0 1 N N N 14.848 -14.598 -9.308 -1.850 0.556 1.258 C16 NWT 22 NWT O2 O2 O 0 1 N N N 13.748 -14.979 -9.557 -1.988 0.588 2.462 O2 NWT 23 NWT N2 N4 N 0 1 N N N 15.185 -14.145 -8.130 -0.619 0.648 0.718 N2 NWT 24 NWT C17 C17 C 0 1 N N S 14.397 -13.985 -6.909 0.553 0.786 1.586 C17 NWT 25 NWT C18 C18 C 0 1 N N N 14.862 -15.014 -5.873 1.018 -0.599 2.040 C18 NWT 26 NWT O3 O3 O 0 1 N N N 14.765 -16.418 -6.117 1.434 -1.369 0.884 O3 NWT 27 NWT C19 C19 C 0 1 N N N 13.534 -16.927 -6.281 1.490 -2.701 1.030 C19 NWT 28 NWT O4 O4 O 0 1 N N N 12.643 -16.376 -5.687 1.205 -3.208 2.089 O4 NWT 29 NWT C20 C20 C 0 1 N N S 13.218 -18.283 -6.533 1.910 -3.565 -0.131 C20 NWT 30 NWT C21 C21 C 0 1 N N N 14.019 -19.380 -5.858 1.638 -5.037 0.200 C21 NWT 31 NWT C22 C22 C 0 1 N N R 15.258 -19.041 -6.407 3.013 -5.712 0.317 C22 NWT 32 NWT C23 C23 C 0 1 N N N 16.110 -20.265 -6.114 3.187 -6.751 -0.793 C23 NWT 33 NWT C24 C24 C 0 1 N N N 14.707 -19.270 -7.732 4.046 -4.588 0.157 C24 NWT 34 NWT C25 C25 C 0 1 N N N 13.138 -18.178 -9.122 3.929 -2.365 -0.988 C25 NWT 35 NWT O5 O5 O 0 1 N N N 13.773 -18.526 -10.082 3.247 -1.450 -1.398 O5 NWT 36 NWT C26 C26 C 0 1 N N S 11.872 -17.578 -9.293 5.425 -2.326 -1.166 C26 NWT 37 NWT C27 C27 C 0 1 N N N 11.485 -17.410 -10.763 6.108 -2.607 0.174 C27 NWT 38 NWT N4 N5 N 0 1 N N N 11.631 -16.359 -8.552 5.817 -0.990 -1.648 N4 NWT 39 NWT C28 C28 C 0 1 N N N 10.528 -16.204 -7.812 5.992 -0.019 -0.716 C28 NWT 40 NWT O6 O6 O 0 1 N N N 9.939 -17.215 -7.533 5.852 -0.269 0.463 O6 NWT 41 NWT C29 C29 C 0 1 N N S 10.349 -15.029 -7.130 6.362 1.373 -1.159 C29 NWT 42 NWT C30 C30 C 0 1 N N N 8.871 -14.686 -7.075 7.868 1.584 -0.985 C30 NWT 43 NWT C31 C31 C 0 1 N N N 8.315 -14.526 -8.477 8.265 2.989 -1.415 C31 NWT 44 NWT C32 C32 C 0 1 N N N 9.021 -13.427 -9.218 7.201 4.034 -1.118 C32 NWT 45 NWT C33 C33 C 0 1 N N N 10.416 -13.814 -9.255 6.305 3.606 0.043 C33 NWT 46 NWT N5 N6 N 0 1 N N N 10.862 -13.919 -7.880 5.639 2.353 -0.339 N5 NWT 47 NWT C34 C34 C 0 1 N N N 11.633 -12.981 -7.346 4.379 2.099 0.038 C34 NWT 48 NWT O7 O7 O 0 1 N N N 11.945 -12.052 -8.063 3.868 1.046 -0.280 O7 NWT 49 NWT C35 C35 C 0 1 N N S 12.092 -12.856 -6.048 3.580 3.084 0.845 C35 NWT 50 NWT C36 C36 C 0 1 N N N 11.110 -11.865 -5.421 4.425 3.642 1.999 C36 NWT 51 NWT C37 C37 C 0 1 N N N 11.708 -11.802 -4.190 3.519 3.589 3.237 C37 NWT 52 NWT C38 C38 C 0 1 N N N 12.987 -11.245 -4.915 2.224 2.892 2.798 C38 NWT 53 NWT C39 C39 C 0 1 N N N 14.493 -12.796 -6.202 1.666 1.463 0.825 C39 NWT 54 NWT O8 O8 O 0 1 N N N 15.547 -12.227 -5.980 1.880 1.163 -0.331 O8 NWT 55 NWT H1 H1 H 0 1 N N N 16.567 -13.681 -10.272 -2.961 -0.494 -0.231 H1 NWT 56 NWT H2 H2 H 0 1 N N N 19.734 -16.376 -7.371 -7.658 -1.397 0.072 H2 NWT 57 NWT H5 H5 H 0 1 N N N 18.172 -17.948 -9.698 -6.591 0.073 2.524 H5 NWT 58 NWT H6 H6 H 0 1 N N N 16.642 -16.583 -10.611 -4.275 0.723 2.076 H6 NWT 59 NWT H7 H7 H 0 1 N N N 20.955 -20.740 -6.567 -11.208 0.023 2.914 H7 NWT 60 NWT H8 H8 H 0 1 N N N 22.288 -20.069 -7.567 -11.564 -1.583 2.235 H8 NWT 61 NWT H9 H9 H 0 1 N N N 19.396 -19.326 -7.926 -9.119 -2.089 2.149 H9 NWT 62 NWT H10 H10 H 0 1 N N N 20.799 -18.659 -8.828 -8.763 -0.483 2.829 H10 NWT 63 NWT H11 H11 H 0 1 N N N 23.122 -20.893 -5.395 -13.439 -0.011 1.832 H11 NWT 64 NWT H12 H12 H 0 1 N N N 23.325 -19.114 -5.545 -12.332 1.091 0.979 H12 NWT 65 NWT H13 H13 H 0 1 N N N 21.992 -19.784 -4.545 -12.688 -0.515 0.299 H13 NWT 66 NWT H14 H14 H 0 1 N N N 21.730 -17.789 -6.713 -10.243 -1.021 0.214 H14 NWT 67 NWT H15 H15 H 0 1 N N N 20.339 -18.494 -5.821 -9.887 0.585 0.893 H15 NWT 68 NWT H16 H16 H 0 1 N N N 14.681 -14.002 -11.955 -3.332 2.524 0.028 H16 NWT 69 NWT H17 H17 H 0 1 N N N 15.029 -15.763 -11.898 -2.213 1.738 -1.111 H17 NWT 70 NWT H18 H18 H 0 1 N N N 16.746 -16.664 -13.248 -5.734 2.349 -0.270 H18 NWT 71 NWT H19 H19 H 0 1 N N N 18.954 -13.933 -15.643 -7.171 0.919 -4.027 H19 NWT 72 NWT H20 H20 H 0 1 N N N 16.322 -12.494 -12.664 -3.052 0.472 -3.002 H20 NWT 73 NWT H21 H21 H 0 1 N N N 16.140 -13.861 -8.050 -0.509 0.623 -0.246 H21 NWT 74 NWT H22 H22 H 0 1 N N N 13.342 -14.195 -7.141 0.291 1.386 2.457 H22 NWT 75 NWT H23 H23 H 0 1 N N N 15.925 -14.805 -5.684 1.857 -0.493 2.728 H23 NWT 76 NWT H24 H24 H 0 1 N N N 14.282 -14.818 -4.959 0.197 -1.110 2.543 H24 NWT 77 NWT H25 H25 H 0 1 N N N 12.141 -18.476 -6.415 1.352 -3.281 -1.026 H25 NWT 78 NWT H26 H26 H 0 1 N N N 14.007 -19.297 -4.761 1.100 -5.115 1.145 H26 NWT 79 NWT H27 H27 H 0 1 N N N 13.688 -20.387 -6.153 1.060 -5.501 -0.600 H27 NWT 80 NWT H28 H28 H 0 1 N N N 15.701 -18.058 -6.187 3.118 -6.184 1.294 H28 NWT 81 NWT H29 H29 H 0 1 N N N 16.566 -20.165 -5.118 3.111 -6.261 -1.764 H29 NWT 82 NWT H30 H30 H 0 1 N N N 15.479 -21.166 -6.140 4.166 -7.222 -0.699 H30 NWT 83 NWT H31 H31 H 0 1 N N N 16.902 -20.350 -6.873 2.409 -7.509 -0.706 H31 NWT 84 NWT H32 H32 H 0 1 N N N 14.386 -20.318 -7.822 4.826 -4.899 -0.537 H32 NWT 85 NWT H33 H33 H 0 1 N N N 15.472 -19.054 -8.492 4.485 -4.349 1.125 H33 NWT 86 NWT H34 H34 H 0 1 N N N 11.145 -18.304 -8.900 5.726 -3.079 -1.894 H34 NWT 87 NWT H35 H35 H 0 1 N N N 10.493 -16.939 -10.830 6.108 -3.680 0.364 H35 NWT 88 NWT H36 H36 H 0 1 N N N 12.227 -16.774 -11.267 7.135 -2.244 0.142 H36 NWT 89 NWT H37 H37 H 0 1 N N N 11.456 -18.396 -11.249 5.567 -2.097 0.971 H37 NWT 90 NWT H38 H38 H 0 1 N N N 12.302 -15.619 -8.594 5.944 -0.812 -2.593 H38 NWT 91 NWT H39 H39 H 0 1 N N N 10.772 -15.061 -6.115 6.097 1.512 -2.204 H39 NWT 92 NWT H40 H40 H 0 1 N N N 8.737 -13.745 -6.522 8.132 1.441 0.063 H40 NWT 93 NWT H41 H41 H 0 1 N N N 8.330 -15.494 -6.560 8.405 0.857 -1.594 H41 NWT 94 NWT H42 H42 H 0 1 N N N 7.244 -14.285 -8.413 9.182 3.267 -0.896 H42 NWT 95 NWT H43 H43 H 0 1 N N N 8.446 -15.471 -9.025 8.458 2.985 -2.487 H43 NWT 96 NWT H44 H44 H 0 1 N N N 8.902 -12.470 -8.689 7.688 4.975 -0.864 H44 NWT 97 NWT H45 H45 H 0 1 N N N 8.621 -13.334 -10.239 6.587 4.179 -2.006 H45 NWT 98 NWT H46 H46 H 0 1 N N N 10.526 -14.783 -9.763 6.909 3.445 0.936 H46 NWT 99 NWT H47 H47 H 0 1 N N N 11.006 -13.052 -9.786 5.558 4.377 0.236 H47 NWT 100 NWT H48 H48 H 0 1 N N N 12.018 -13.814 -5.513 3.234 3.905 0.207 H48 NWT 101 NWT H49 H49 H 0 1 N N N 11.104 -10.894 -5.937 5.309 3.023 2.152 H49 NWT 102 NWT H50 H50 H 0 1 N N N 10.085 -12.261 -5.372 4.716 4.671 1.789 H50 NWT 103 NWT H51 H51 H 0 1 N N N 11.237 -11.099 -3.487 4.002 3.018 4.030 H51 NWT 104 NWT H52 H52 H 0 1 N N N 11.847 -12.776 -3.698 3.299 4.598 3.584 H52 NWT 105 NWT H53 H53 H 0 1 N N N 13.798 -11.067 -4.193 1.396 3.601 2.821 H53 NWT 106 NWT H54 H54 H 0 1 N N N 12.757 -10.309 -5.446 2.012 2.055 3.463 H54 NWT 107 # # 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 NWT F1 C12 SING N N 1 NWT C13 C12 DOUB Y N 2 NWT C13 C14 SING Y N 3 NWT C12 C11 SING Y N 4 NWT F2 C14 SING N N 5 NWT C14 C15 DOUB Y N 6 NWT C11 C10 DOUB Y N 7 NWT C15 C10 SING Y N 8 NWT C10 C9 SING N N 9 NWT C9 C8 SING N N 10 NWT C27 C26 SING N N 11 NWT C8 N1 SING N N 12 NWT C8 C16 SING N N 13 NWT O5 C25 DOUB N N 14 NWT N1 C7 SING N N 15 NWT O2 C16 DOUB N N 16 NWT C16 N2 SING N N 17 NWT C26 C25 SING N N 18 NWT C26 N4 SING N N 19 NWT C33 C32 SING N N 20 NWT C33 N5 SING N N 21 NWT C32 C31 SING N N 22 NWT C7 C6 SING N N 23 NWT C7 O1 DOUB N N 24 NWT C25 N3 SING N N 25 NWT C6 C5 DOUB N E 26 NWT N4 C28 SING N N 27 NWT C31 C30 SING N N 28 NWT N2 C17 SING N N 29 NWT O7 C34 DOUB N N 30 NWT C5 C4 SING N N 31 NWT C4 C3 SING N N 32 NWT N3 C24 SING N N 33 NWT N3 C20 SING N N 34 NWT N5 C34 SING N N 35 NWT N5 C29 SING N N 36 NWT C28 O6 DOUB N N 37 NWT C28 C29 SING N N 38 NWT C24 C22 SING N N 39 NWT C34 C35 SING N N 40 NWT C29 C30 SING N N 41 NWT C17 C39 SING N N 42 NWT C17 C18 SING N N 43 NWT C3 C2 SING N N 44 NWT C2 C1 SING N N 45 NWT C20 C19 SING N N 46 NWT C20 C21 SING N N 47 NWT C22 C23 SING N N 48 NWT C22 C21 SING N N 49 NWT C19 O3 SING N N 50 NWT C19 O4 DOUB N N 51 NWT C39 O8 DOUB N N 52 NWT C39 N6 SING N N 53 NWT O3 C18 SING N N 54 NWT C35 N6 SING N N 55 NWT C35 C36 SING N N 56 NWT N6 C38 SING N N 57 NWT C36 C37 SING N N 58 NWT C38 C37 SING N N 59 NWT C8 H1 SING N N 60 NWT C5 H2 SING N N 61 NWT C6 H5 SING N N 62 NWT N1 H6 SING N N 63 NWT C2 H7 SING N N 64 NWT C2 H8 SING N N 65 NWT C4 H9 SING N N 66 NWT C4 H10 SING N N 67 NWT C1 H11 SING N N 68 NWT C1 H12 SING N N 69 NWT C1 H13 SING N N 70 NWT C3 H14 SING N N 71 NWT C3 H15 SING N N 72 NWT C9 H16 SING N N 73 NWT C9 H17 SING N N 74 NWT C11 H18 SING N N 75 NWT C13 H19 SING N N 76 NWT C15 H20 SING N N 77 NWT N2 H21 SING N N 78 NWT C17 H22 SING N N 79 NWT C18 H23 SING N N 80 NWT C18 H24 SING N N 81 NWT C20 H25 SING N N 82 NWT C21 H26 SING N N 83 NWT C21 H27 SING N N 84 NWT C22 H28 SING N N 85 NWT C23 H29 SING N N 86 NWT C23 H30 SING N N 87 NWT C23 H31 SING N N 88 NWT C24 H32 SING N N 89 NWT C24 H33 SING N N 90 NWT C26 H34 SING N N 91 NWT C27 H35 SING N N 92 NWT C27 H36 SING N N 93 NWT C27 H37 SING N N 94 NWT N4 H38 SING N N 95 NWT C29 H39 SING N N 96 NWT C30 H40 SING N N 97 NWT C30 H41 SING N N 98 NWT C31 H42 SING N N 99 NWT C31 H43 SING N N 100 NWT C32 H44 SING N N 101 NWT C32 H45 SING N N 102 NWT C33 H46 SING N N 103 NWT C33 H47 SING N N 104 NWT C35 H48 SING N N 105 NWT C36 H49 SING N N 106 NWT C36 H50 SING N N 107 NWT C37 H51 SING N N 108 NWT C37 H52 SING N N 109 NWT C38 H53 SING N N 110 NWT C38 H54 SING N N 111 # # 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 NWT InChI InChI 1.03 "InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t23-,24+,28+,29+,30+,31+,32+/m1/s1" NWT InChIKey InChI 1.03 BAEUBYUDIYWBPI-CSGPBTBZSA-N NWT SMILES_CANONICAL CACTVS 3.385 "CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O" NWT SMILES CACTVS 3.385 "CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O" NWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C" NWT SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NWT "Create component" 2020-01-06 PDBE NWT "Other modification" 2020-01-24 PDBE NWT "Initial release" 2020-03-25 RCSB ##