data_GWT # _chem_comp.id GWT _chem_comp.name "(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H61 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-10-12 _chem_comp.pdbx_modified_date 2019-01-25 _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 673.903 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWT _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 6HWB _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 GWT C4 C1 C 0 1 N N N 65.160 -131.108 40.686 5.737 1.812 1.476 C4 GWT 1 GWT C5 C2 C 0 1 N N N 64.262 -132.168 41.281 5.921 0.307 1.274 C5 GWT 2 GWT C6 C3 C 0 1 N N N 64.734 -132.481 42.669 4.790 -0.231 0.395 C6 GWT 3 GWT C7 C4 C 0 1 N N N 63.883 -133.555 43.381 4.974 -1.737 0.193 C7 GWT 4 GWT C8 C5 C 0 1 N N S 63.679 -134.940 42.711 3.779 -2.297 -0.580 C8 GWT 5 GWT C10 C6 C 0 1 N N N 63.515 -137.590 43.054 5.146 -4.052 -1.718 C10 GWT 6 GWT C24 C7 C 0 1 N N S 61.414 -135.199 39.688 0.154 -1.444 0.302 C24 GWT 7 GWT C26 C8 C 0 1 N N N 60.987 -134.162 37.521 -1.989 -0.439 -0.275 C26 GWT 8 GWT C55 C9 C 0 1 N N N 65.976 -127.606 41.784 5.614 4.726 -1.038 C55 GWT 9 GWT C54 C10 C 0 1 N N N 66.886 -126.553 41.194 5.430 6.232 -0.836 C54 GWT 10 GWT C53 C11 C 0 1 N N N 66.427 -126.198 39.833 6.561 6.770 0.043 C53 GWT 11 GWT C52 C12 C 0 1 N N N 66.451 -127.399 38.980 6.530 6.066 1.401 C52 GWT 12 GWT C51 C13 C 0 1 N N N 65.543 -128.445 39.559 6.714 4.560 1.199 C51 GWT 13 GWT C50 C14 C 0 1 N N N 66.003 -128.809 40.931 5.583 4.022 0.320 C50 GWT 14 GWT C3 C15 C 0 1 N N N 65.099 -129.858 41.519 5.767 2.517 0.118 C3 GWT 15 GWT C2 C16 C 0 1 N N N 65.548 -130.163 42.823 4.637 1.978 -0.761 C2 GWT 16 GWT C1 C17 C 0 1 N N N 64.700 -131.212 43.488 4.820 0.473 -0.963 C1 GWT 17 GWT C9 C18 C 0 1 N N R 63.803 -136.071 43.756 3.962 -3.803 -0.781 C9 GWT 18 GWT O21 O1 O 0 1 N N N 62.841 -135.571 44.724 2.776 -4.355 -1.356 O21 GWT 19 GWT C11 C19 C 0 1 N N N 64.283 -138.614 43.930 5.235 -5.545 -2.042 C11 GWT 20 GWT C12 C20 C 0 1 N N N 64.138 -137.706 41.696 4.947 -3.260 -3.012 C12 GWT 21 GWT O13 O2 O 0 1 N N N 62.183 -137.132 42.788 6.354 -3.629 -1.082 O13 GWT 22 GWT N22 N1 N 0 1 N N N 62.618 -134.973 41.696 2.549 -2.052 0.177 N22 GWT 23 GWT C23 C21 C 0 1 N N N 62.747 -135.281 40.409 1.394 -1.810 -0.474 C23 GWT 24 GWT O49 O3 O 0 1 N N N 63.788 -135.587 39.852 1.352 -1.887 -1.683 O49 GWT 25 GWT C40 C22 C 0 1 N N N 60.710 -136.524 39.950 -0.196 -2.577 1.268 C40 GWT 26 GWT C41 C23 C 0 1 Y N N 59.432 -136.536 39.492 -1.361 -2.161 2.129 C41 GWT 27 GWT C48 C24 C 0 1 Y N N 59.146 -136.875 38.200 -2.654 -2.425 1.715 C48 GWT 28 GWT C47 C25 C 0 1 Y N N 57.830 -136.879 37.777 -3.723 -2.044 2.502 C47 GWT 29 GWT C44 C26 C 0 1 Y N N 56.804 -136.568 38.644 -3.499 -1.397 3.709 C44 GWT 30 GWT O45 O4 O 0 1 N N N 55.534 -136.595 38.182 -4.550 -1.022 4.485 O45 GWT 31 GWT C46 C27 C 0 1 N N N 54.587 -136.263 39.174 -4.244 -0.361 5.715 C46 GWT 32 GWT C43 C28 C 0 1 Y N N 57.107 -136.235 39.950 -2.201 -1.135 4.122 C43 GWT 33 GWT C42 C29 C 0 1 Y N N 58.422 -136.227 40.371 -1.135 -1.522 3.334 C42 GWT 34 GWT N25 N2 N 0 1 N N N 61.709 -134.958 38.285 -0.958 -1.232 -0.627 N25 GWT 35 GWT O39 O5 O 0 1 N N N 59.954 -133.643 37.913 -1.996 0.100 0.812 O39 GWT 36 GWT C27 C30 C 0 1 N N S 61.508 -134.073 36.066 -3.134 -0.222 -1.231 C27 GWT 37 GWT C38 C31 C 0 1 N N N 62.562 -132.983 35.909 -2.608 0.408 -2.522 C38 GWT 38 GWT N28 N3 N 0 1 N N N 60.454 -133.836 35.087 -4.119 0.672 -0.617 N28 GWT 39 GWT C29 C32 C 0 1 N N N 59.528 -134.729 34.825 -5.407 0.628 -1.012 C29 GWT 40 GWT O37 O6 O 0 1 N N N 59.479 -135.816 35.360 -5.751 -0.153 -1.874 O37 GWT 41 GWT C30 C33 C 0 1 N N N 58.500 -134.352 33.792 -6.421 1.547 -0.381 C30 GWT 42 GWT N31 N4 N 1 1 N N N 57.192 -134.285 34.419 -7.741 1.305 -0.978 N31 GWT 43 GWT C36 C34 C 0 1 N N N 57.116 -133.138 35.288 -8.750 2.115 -0.282 C36 GWT 44 GWT C35 C35 C 0 1 N N N 55.779 -133.072 35.924 -10.124 1.861 -0.906 C35 GWT 45 GWT O34 O7 O 0 1 N N N 54.810 -132.962 34.936 -10.073 2.171 -2.302 O34 GWT 46 GWT C33 C36 C 0 1 N N N 54.831 -134.049 34.064 -9.087 1.424 -3.020 C33 GWT 47 GWT C32 C37 C 0 1 N N N 56.168 -134.119 33.412 -7.711 1.678 -2.399 C32 GWT 48 GWT H1 H1 H 0 1 N N N 66.195 -131.479 40.661 4.779 2.000 1.961 H1 GWT 49 GWT H2 H2 H 0 1 N N N 64.827 -130.881 39.663 6.543 2.196 2.102 H2 GWT 50 GWT H3 H3 H 0 1 N N N 63.227 -131.797 41.318 6.879 0.120 0.789 H3 GWT 51 GWT H4 H4 H 0 1 N N N 64.304 -133.077 40.663 5.899 -0.195 2.241 H4 GWT 52 GWT H5 H5 H 0 1 N N N 65.772 -132.841 42.619 3.832 -0.044 0.880 H5 GWT 53 GWT H6 H6 H 0 1 N N N 64.353 -133.739 44.358 5.889 -1.919 -0.371 H6 GWT 54 GWT H7 H7 H 0 1 N N N 62.883 -133.122 43.531 5.042 -2.228 1.164 H7 GWT 55 GWT H8 H8 H 0 1 N N N 64.599 -135.057 42.119 3.712 -1.807 -1.551 H8 GWT 56 GWT H9 H9 H 0 1 N N N 60.817 -134.375 40.105 0.336 -0.529 0.866 H9 GWT 57 GWT H10 H10 H 0 1 N N N 66.322 -127.865 42.796 4.808 4.343 -1.664 H10 GWT 58 GWT H11 H11 H 0 1 N N N 64.949 -127.216 41.836 6.571 4.539 -1.523 H11 GWT 59 GWT H12 H12 H 0 1 N N N 66.868 -125.656 41.831 5.451 6.734 -1.803 H12 GWT 60 GWT H13 H13 H 0 1 N N N 67.912 -126.945 41.142 4.472 6.419 -0.350 H13 GWT 61 GWT H14 H14 H 0 1 N N N 65.401 -125.804 39.883 7.518 6.583 -0.442 H14 GWT 62 GWT H15 H15 H 0 1 N N N 67.094 -125.433 39.409 6.430 7.843 0.187 H15 GWT 63 GWT H16 H16 H 0 1 N N N 66.109 -127.136 37.968 7.336 6.449 2.027 H16 GWT 64 GWT H17 H17 H 0 1 N N N 67.477 -127.792 38.930 5.573 6.253 1.887 H17 GWT 65 GWT H18 H18 H 0 1 N N N 64.517 -128.051 39.610 7.672 4.373 0.714 H18 GWT 66 GWT H19 H19 H 0 1 N N N 65.561 -129.339 38.919 6.693 4.059 2.167 H19 GWT 67 GWT H20 H20 H 0 1 N N N 67.029 -129.202 40.880 4.626 4.209 0.805 H20 GWT 68 GWT H21 H21 H 0 1 N N N 64.066 -129.481 41.540 6.725 2.329 -0.367 H21 GWT 69 GWT H22 H22 H 0 1 N N N 66.583 -130.530 42.764 3.679 2.165 -0.275 H22 GWT 70 GWT H23 H23 H 0 1 N N N 65.518 -129.247 43.431 4.658 2.480 -1.728 H23 GWT 71 GWT H24 H24 H 0 1 N N N 63.663 -130.852 43.563 5.778 0.286 -1.448 H24 GWT 72 GWT H25 H25 H 0 1 N N N 65.092 -131.415 44.496 4.015 0.089 -1.589 H25 GWT 73 GWT H26 H26 H 0 1 N N N 64.819 -136.079 44.176 4.154 -4.277 0.181 H26 GWT 74 GWT H27 H27 H 0 1 N N N 62.791 -136.170 45.460 2.543 -3.978 -2.216 H27 GWT 75 GWT H28 H28 H 0 1 N N N 63.884 -138.593 44.955 6.078 -5.722 -2.709 H28 GWT 76 GWT H29 H29 H 0 1 N N N 64.159 -139.623 43.509 5.376 -6.109 -1.120 H29 GWT 77 GWT H30 H30 H 0 1 N N N 65.351 -138.353 43.948 4.313 -5.867 -2.527 H30 GWT 78 GWT H31 H31 H 0 1 N N N 63.646 -137.005 41.005 4.045 -3.608 -3.516 H31 GWT 79 GWT H32 H32 H 0 1 N N N 65.209 -137.464 41.762 4.847 -2.201 -2.778 H32 GWT 80 GWT H33 H33 H 0 1 N N N 64.016 -138.734 41.324 5.808 -3.409 -3.665 H33 GWT 81 GWT H34 H34 H 0 1 N N N 62.209 -136.445 42.132 7.147 -3.758 -1.620 H34 GWT 82 GWT H35 H35 H 0 1 N N N 61.697 -134.738 42.007 2.566 -2.064 1.147 H35 GWT 83 GWT H36 H36 H 0 1 N N N 61.271 -137.326 39.449 -0.464 -3.469 0.700 H36 GWT 84 GWT H37 H37 H 0 1 N N N 60.697 -136.708 41.034 0.664 -2.794 1.901 H37 GWT 85 GWT H38 H38 H 0 1 N N N 59.940 -137.137 37.516 -2.828 -2.928 0.775 H38 GWT 86 GWT H39 H39 H 0 1 N N N 57.602 -137.130 36.752 -4.733 -2.249 2.178 H39 GWT 87 GWT H40 H40 H 0 1 N N N 53.575 -136.301 38.743 -5.170 -0.116 6.236 H40 GWT 88 GWT H41 H41 H 0 1 N N N 54.659 -136.981 40.004 -3.638 -1.017 6.339 H41 GWT 89 GWT H42 H42 H 0 1 N N N 54.788 -135.248 39.548 -3.691 0.556 5.507 H42 GWT 90 GWT H43 H43 H 0 1 N N N 56.316 -135.981 40.641 -2.024 -0.631 5.061 H43 GWT 91 GWT H44 H44 H 0 1 N N N 58.658 -135.977 41.395 -0.124 -1.322 3.657 H44 GWT 92 GWT H45 H45 H 0 1 N N N 62.498 -135.419 37.879 -0.953 -1.663 -1.497 H45 GWT 93 GWT H46 H46 H 0 1 N N N 61.988 -135.035 35.832 -3.604 -1.179 -1.459 H46 GWT 94 GWT H47 H47 H 0 1 N N N 62.906 -132.952 34.864 -3.435 0.566 -3.213 H47 GWT 95 GWT H48 H48 H 0 1 N N N 62.126 -132.010 36.181 -2.138 1.365 -2.294 H48 GWT 96 GWT H49 H49 H 0 1 N N N 63.415 -133.200 36.569 -1.875 -0.257 -2.978 H49 GWT 97 GWT H50 H50 H 0 1 N N N 60.436 -132.964 34.598 -3.845 1.296 0.073 H50 GWT 98 GWT H51 H51 H 0 1 N N N 58.753 -133.371 33.363 -6.467 1.356 0.691 H51 GWT 99 GWT H52 H52 H 0 1 N N N 58.487 -135.109 32.994 -6.128 2.583 -0.553 H52 GWT 100 GWT H53 H53 H 0 1 N N N 57.023 -135.121 34.941 -7.975 0.328 -0.892 H53 GWT 101 GWT H54 H54 H 0 1 N N N 57.887 -133.220 36.068 -8.773 1.839 0.772 H54 GWT 102 GWT H55 H55 H 0 1 N N N 57.285 -132.224 34.700 -8.497 3.171 -0.377 H55 GWT 103 GWT H56 H56 H 0 1 N N N 55.605 -133.986 36.510 -10.395 0.813 -0.776 H56 GWT 104 GWT H57 H57 H 0 1 N N N 55.730 -132.196 36.587 -10.867 2.492 -0.420 H57 GWT 105 GWT H58 H58 H 0 1 N N N 54.645 -134.976 34.626 -9.322 0.361 -2.962 H58 GWT 106 GWT H59 H59 H 0 1 N N N 54.053 -133.922 33.297 -9.080 1.740 -4.063 H59 GWT 107 GWT H60 H60 H 0 1 N N N 56.352 -133.189 32.853 -7.458 2.734 -2.493 H60 GWT 108 GWT H61 H61 H 0 1 N N N 56.193 -134.974 32.720 -6.962 1.077 -2.917 H61 GWT 109 # 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 GWT C4 C5 SING N N 1 GWT C4 C3 SING N N 2 GWT C5 C6 SING N N 3 GWT C6 C7 SING N N 4 GWT C6 C1 SING N N 5 GWT C7 C8 SING N N 6 GWT C8 C9 SING N N 7 GWT C8 N22 SING N N 8 GWT C10 C11 SING N N 9 GWT C10 C12 SING N N 10 GWT C10 O13 SING N N 11 GWT C24 C23 SING N N 12 GWT C24 C40 SING N N 13 GWT C24 N25 SING N N 14 GWT C26 N25 SING N N 15 GWT C26 O39 DOUB N N 16 GWT C26 C27 SING N N 17 GWT C55 C54 SING N N 18 GWT C55 C50 SING N N 19 GWT C54 C53 SING N N 20 GWT C53 C52 SING N N 21 GWT C52 C51 SING N N 22 GWT C51 C50 SING N N 23 GWT C50 C3 SING N N 24 GWT C3 C2 SING N N 25 GWT C2 C1 SING N N 26 GWT C9 O21 SING N N 27 GWT N22 C23 SING N N 28 GWT C23 O49 DOUB N N 29 GWT C40 C41 SING N N 30 GWT C41 C48 DOUB Y N 31 GWT C41 C42 SING Y N 32 GWT C48 C47 SING Y N 33 GWT C47 C44 DOUB Y N 34 GWT C44 O45 SING N N 35 GWT C44 C43 SING Y N 36 GWT O45 C46 SING N N 37 GWT C43 C42 DOUB Y N 38 GWT C27 C38 SING N N 39 GWT C27 N28 SING N N 40 GWT N28 C29 SING N N 41 GWT C29 O37 DOUB N N 42 GWT C29 C30 SING N N 43 GWT C30 N31 SING N N 44 GWT N31 C36 SING N N 45 GWT N31 C32 SING N N 46 GWT C36 C35 SING N N 47 GWT C35 O34 SING N N 48 GWT O34 C33 SING N N 49 GWT C33 C32 SING N N 50 GWT C9 C10 SING N N 51 GWT C4 H1 SING N N 52 GWT C4 H2 SING N N 53 GWT C5 H3 SING N N 54 GWT C5 H4 SING N N 55 GWT C6 H5 SING N N 56 GWT C7 H6 SING N N 57 GWT C7 H7 SING N N 58 GWT C8 H8 SING N N 59 GWT C24 H9 SING N N 60 GWT C55 H10 SING N N 61 GWT C55 H11 SING N N 62 GWT C54 H12 SING N N 63 GWT C54 H13 SING N N 64 GWT C53 H14 SING N N 65 GWT C53 H15 SING N N 66 GWT C52 H16 SING N N 67 GWT C52 H17 SING N N 68 GWT C51 H18 SING N N 69 GWT C51 H19 SING N N 70 GWT C50 H20 SING N N 71 GWT C3 H21 SING N N 72 GWT C2 H22 SING N N 73 GWT C2 H23 SING N N 74 GWT C1 H24 SING N N 75 GWT C1 H25 SING N N 76 GWT C9 H26 SING N N 77 GWT O21 H27 SING N N 78 GWT C11 H28 SING N N 79 GWT C11 H29 SING N N 80 GWT C11 H30 SING N N 81 GWT C12 H31 SING N N 82 GWT C12 H32 SING N N 83 GWT C12 H33 SING N N 84 GWT O13 H34 SING N N 85 GWT N22 H35 SING N N 86 GWT C40 H36 SING N N 87 GWT C40 H37 SING N N 88 GWT C48 H38 SING N N 89 GWT C47 H39 SING N N 90 GWT C46 H40 SING N N 91 GWT C46 H41 SING N N 92 GWT C46 H42 SING N N 93 GWT C43 H43 SING N N 94 GWT C42 H44 SING N N 95 GWT N25 H45 SING N N 96 GWT C27 H46 SING N N 97 GWT C38 H47 SING N N 98 GWT C38 H48 SING N N 99 GWT C38 H49 SING N N 100 GWT N28 H50 SING N N 101 GWT C30 H51 SING N N 102 GWT C30 H52 SING N N 103 GWT N31 H53 SING N N 104 GWT C36 H54 SING N N 105 GWT C36 H55 SING N N 106 GWT C35 H56 SING N N 107 GWT C35 H57 SING N N 108 GWT C33 H58 SING N N 109 GWT C33 H59 SING N N 110 GWT C32 H60 SING N N 111 GWT C32 H61 SING N N 112 # 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 GWT InChI InChI 1.03 ;InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26-,29-,31-,32-,34+/m0/s1 ; GWT InChIKey InChI 1.03 NFVZHPQTUYEZDK-NNJWJGHISA-O GWT SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[C@@H](O)C(C)(C)O)cc1" GWT SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](CC3)C4CCCCC4)[CH](O)C(C)(C)O)cc1" GWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CCC(CC2)C3CCCCC3)[C@H](C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4" GWT SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC(CC2)C3CCCCC3)C(C(C)(C)O)O)NC(=O)C[NH+]4CCOCC4" # 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 GWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWT "Create component" 2018-10-12 RCSB GWT "Initial release" 2019-01-30 RCSB #