data_GWZ # _chem_comp.id GWZ _chem_comp.name "(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H61 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 723.942 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWZ _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 6HWE _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 GWZ C5 C1 C 0 1 N N N 59.807 -136.453 28.870 -9.382 -1.706 1.224 C5 GWZ 1 GWZ C6 C2 C 0 1 N N N 59.623 -136.317 27.403 -10.664 -1.636 0.390 C6 GWZ 2 GWZ C7 C3 C 0 1 N N N 58.543 -136.602 30.995 -6.973 -1.475 1.124 C7 GWZ 3 GWZ C8 C4 C 0 1 N N N 59.139 -135.429 31.797 -5.842 -0.994 0.252 C8 GWZ 4 GWZ C13 C5 C 0 1 N N N 56.655 -133.474 34.219 -4.717 1.643 -0.713 C13 GWZ 5 GWZ C15 C6 C 0 1 Y N N 55.485 -133.794 36.386 -4.109 3.840 -1.748 C15 GWZ 6 GWZ C17 C7 C 0 1 Y N N 53.227 -132.988 36.594 -4.587 5.913 -0.649 C17 GWZ 7 GWZ C20 C8 C 0 1 N N N 60.205 -134.763 34.669 -2.190 -0.998 0.422 C20 GWZ 8 GWZ C24 C9 C 0 1 N N N 63.170 -133.161 36.083 0.455 -2.637 -0.273 C24 GWZ 9 GWZ C26 C10 C 0 1 N N N 64.860 -131.945 34.716 -0.477 -4.951 -0.408 C26 GWZ 10 GWZ C28 C11 C 0 1 N N N 61.511 -134.318 37.524 1.363 -0.334 -0.125 C28 GWZ 11 GWZ O1 O1 O 0 1 N N N 58.938 -135.075 27.094 -10.587 -2.589 -0.673 O1 GWZ 12 GWZ C2 C12 C 0 1 N N N 57.621 -135.030 27.682 -9.469 -2.392 -1.543 C2 GWZ 13 GWZ C3 C13 C 0 1 N N N 57.752 -135.151 29.189 -8.175 -2.469 -0.729 C3 GWZ 14 GWZ N4 N1 N 0 1 N N N 58.482 -136.393 29.531 -8.222 -1.473 0.352 N4 GWZ 15 GWZ O9 O2 O 0 1 N N N 60.054 -134.718 31.381 -6.056 -0.681 -0.900 O9 GWZ 16 GWZ N10 N2 N 0 1 N N N 58.579 -135.273 32.987 -4.593 -0.913 0.752 N10 GWZ 17 GWZ C11 C14 C 0 1 N N S 59.020 -134.232 33.905 -3.493 -0.446 -0.096 C11 GWZ 18 GWZ C12 C15 C 0 1 N N N 57.923 -133.982 34.918 -3.445 1.083 -0.072 C12 GWZ 19 GWZ C14 C16 C 0 1 Y N N 55.548 -133.332 35.063 -4.669 3.150 -0.689 C14 GWZ 20 GWZ C16 C17 C 0 1 Y N N 54.333 -133.621 37.147 -4.065 5.221 -1.727 C16 GWZ 21 GWZ C18 C18 C 0 1 Y N N 53.275 -132.530 35.278 -5.142 5.222 0.412 C18 GWZ 22 GWZ C19 C19 C 0 1 Y N N 54.429 -132.705 34.519 -5.186 3.841 0.390 C19 GWZ 23 GWZ O21 O3 O 0 1 N N N 60.415 -135.978 34.738 -2.181 -1.711 1.403 O21 GWZ 24 GWZ N22 N3 N 0 1 N N N 60.937 -133.821 35.265 -1.035 -0.699 -0.205 N22 GWZ 25 GWZ C23 C20 C 0 1 N N S 62.058 -134.198 36.108 0.232 -1.235 0.299 C23 GWZ 26 GWZ C25 C21 C 0 1 N N N 63.829 -133.082 34.703 -0.625 -3.582 0.259 C25 GWZ 27 GWZ C27 C22 C 0 1 N N N 64.522 -134.404 34.344 -0.470 -3.733 1.773 C27 GWZ 28 GWZ O29 O4 O 0 1 N N N 60.621 -133.568 37.924 1.133 0.659 -0.783 O29 GWZ 29 GWZ N30 N4 N 0 1 N N N 62.043 -135.316 38.233 2.629 -0.631 0.227 N30 GWZ 30 GWZ C31 C23 C 0 1 N N S 61.673 -135.581 39.625 3.729 0.245 -0.185 C31 GWZ 31 GWZ C32 C24 C 0 1 N N N 60.934 -136.914 39.765 3.873 1.389 0.820 C32 GWZ 32 GWZ C33 C25 C 0 1 Y N N 59.661 -136.814 39.210 2.639 2.253 0.780 C33 GWZ 33 GWZ C34 C26 C 0 1 Y N N 59.441 -137.182 37.883 2.574 3.326 -0.090 C34 GWZ 34 GWZ C35 C27 C 0 1 Y N N 58.163 -137.080 37.334 1.442 4.118 -0.127 C35 GWZ 35 GWZ C36 C28 C 0 1 Y N N 57.104 -136.612 38.109 0.374 3.837 0.705 C36 GWZ 36 GWZ C37 C29 C 0 1 Y N N 57.325 -136.234 39.432 0.438 2.763 1.574 C37 GWZ 37 GWZ C38 C30 C 0 1 Y N N 58.600 -136.338 39.982 1.569 1.968 1.607 C38 GWZ 38 GWZ C39 C31 C 0 1 N N N 62.974 -135.614 40.412 5.010 -0.546 -0.233 C39 GWZ 39 GWZ O40 O5 O 0 1 N N N 64.049 -135.774 39.837 5.006 -1.726 0.049 O40 GWZ 40 GWZ N41 N5 N 0 1 N N N 62.836 -135.442 41.728 6.162 0.057 -0.590 N41 GWZ 41 GWZ C42 C32 C 0 1 N N S 63.984 -135.420 42.643 7.423 -0.686 -0.542 C42 GWZ 42 GWZ C43 C33 C 0 1 N N N 64.010 -134.055 43.353 8.160 -0.527 -1.874 C43 GWZ 43 GWZ C44 C34 C 0 1 N N N 64.016 -132.837 42.405 7.351 -1.197 -2.987 C44 GWZ 44 GWZ C46 C35 C 0 1 N N N 63.952 -131.568 43.279 8.023 -0.932 -4.335 C46 GWZ 45 GWZ C45 C36 C 0 1 N N N 65.257 -132.812 41.487 7.291 -2.705 -2.735 C45 GWZ 46 GWZ C47 C37 C 0 1 N N R 63.861 -136.580 43.672 8.295 -0.140 0.591 C47 GWZ 47 GWZ O48 O6 O 0 1 N N N 62.575 -136.410 44.274 8.517 1.258 0.389 O48 GWZ 48 GWZ C58 C38 C 0 1 N N N 64.736 -139.150 43.888 7.360 -1.852 2.152 C58 GWZ 49 GWZ C51 C39 C 0 1 N N N 63.958 -138.054 43.037 7.585 -0.355 1.929 C51 GWZ 50 GWZ C59 C40 C 0 1 N N N 64.707 -138.148 41.672 8.450 0.205 3.060 C59 GWZ 51 GWZ O60 O7 O 0 1 N N N 62.601 -138.443 42.772 6.325 0.319 1.914 O60 GWZ 52 GWZ H1 H1 H 0 1 N N N 60.287 -137.417 29.093 -9.412 -0.942 2.002 H1 GWZ 53 GWZ H2 H2 H 0 1 N N N 60.441 -135.633 29.240 -9.300 -2.690 1.685 H2 GWZ 54 GWZ H3 H3 H 0 1 N N N 59.025 -137.163 27.032 -11.522 -1.865 1.022 H3 GWZ 55 GWZ H4 H4 H 0 1 N N N 60.607 -136.320 26.912 -10.774 -0.635 -0.025 H4 GWZ 56 GWZ H5 H5 H 0 1 N N N 57.519 -136.778 31.357 -6.761 -2.487 1.470 H5 GWZ 57 GWZ H6 H6 H 0 1 N N N 59.158 -137.494 31.187 -7.076 -0.812 1.984 H6 GWZ 58 GWZ H7 H7 H 0 1 N N N 56.877 -132.493 33.774 -4.786 1.298 -1.744 H7 GWZ 59 GWZ H8 H8 H 0 1 N N N 56.392 -134.186 33.423 -5.587 1.299 -0.155 H8 GWZ 60 GWZ H9 H9 H 0 1 N N N 56.341 -134.290 36.819 -3.701 3.300 -2.590 H9 GWZ 61 GWZ H10 H10 H 0 1 N N N 52.332 -132.851 37.182 -4.552 6.992 -0.632 H10 GWZ 62 GWZ H11 H11 H 0 1 N N N 63.931 -133.435 36.828 0.401 -2.599 -1.361 H11 GWZ 63 GWZ H12 H12 H 0 1 N N N 62.748 -132.177 36.335 1.437 -3.000 0.030 H12 GWZ 64 GWZ H13 H13 H 0 1 N N N 64.361 -130.999 34.973 0.508 -5.361 -0.182 H13 GWZ 65 GWZ H14 H14 H 0 1 N N N 65.638 -132.164 35.463 -1.246 -5.625 -0.030 H14 GWZ 66 GWZ H15 H15 H 0 1 N N N 65.321 -131.857 33.721 -0.587 -4.844 -1.487 H15 GWZ 67 GWZ H16 H16 H 0 1 N N N 57.136 -134.076 27.429 -9.463 -3.167 -2.310 H16 GWZ 68 GWZ H17 H17 H 0 1 N N N 57.015 -135.863 27.296 -9.544 -1.413 -2.016 H17 GWZ 69 GWZ H18 H18 H 0 1 N N N 58.305 -134.283 29.578 -8.074 -3.466 -0.300 H18 GWZ 70 GWZ H19 H19 H 0 1 N N N 56.750 -135.180 29.641 -7.324 -2.263 -1.377 H19 GWZ 71 GWZ H21 H21 H 0 1 N N N 57.836 -135.884 33.261 -4.422 -1.163 1.673 H21 GWZ 72 GWZ H22 H22 H 0 1 N N N 59.279 -133.305 33.373 -3.652 -0.789 -1.118 H22 GWZ 73 GWZ H23 H23 H 0 1 N N N 57.695 -134.920 35.445 -2.575 1.428 -0.630 H23 GWZ 74 GWZ H24 H24 H 0 1 N N N 58.264 -133.228 35.643 -3.375 1.429 0.959 H24 GWZ 75 GWZ H25 H25 H 0 1 N N N 54.299 -133.978 38.166 -3.623 5.760 -2.551 H25 GWZ 76 GWZ H26 H26 H 0 1 N N N 52.415 -132.039 34.847 -5.550 5.762 1.253 H26 GWZ 77 GWZ H27 H27 H 0 1 N N N 54.457 -132.351 33.499 -5.624 3.302 1.217 H27 GWZ 78 GWZ H28 H28 H 0 1 N N N 60.714 -132.855 35.132 -1.043 -0.128 -0.989 H28 GWZ 79 GWZ H29 H29 H 0 1 N N N 62.462 -135.171 35.791 0.197 -1.288 1.387 H29 GWZ 80 GWZ H30 H30 H 0 1 N N N 63.060 -132.862 33.948 -1.609 -3.173 0.033 H30 GWZ 81 GWZ H31 H31 H 0 1 N N N 63.781 -135.217 34.336 -0.575 -2.758 2.248 H31 GWZ 82 GWZ H32 H32 H 0 1 N N N 64.983 -134.318 33.349 -1.239 -4.406 2.152 H32 GWZ 83 GWZ H33 H33 H 0 1 N N N 65.299 -134.625 35.090 0.515 -4.142 1.999 H33 GWZ 84 GWZ H34 H34 H 0 1 N N N 62.722 -135.907 37.796 2.813 -1.425 0.753 H34 GWZ 85 GWZ H35 H35 H 0 1 N N N 61.035 -134.771 40.008 3.517 0.654 -1.173 H35 GWZ 86 GWZ H36 H36 H 0 1 N N N 60.847 -137.172 40.831 3.997 0.979 1.822 H36 GWZ 87 GWZ H37 H37 H 0 1 N N N 61.499 -137.700 39.242 4.746 1.990 0.564 H37 GWZ 88 GWZ H38 H38 H 0 1 N N N 60.260 -137.546 37.281 3.408 3.545 -0.740 H38 GWZ 89 GWZ H39 H39 H 0 1 N N N 57.994 -137.364 36.306 1.391 4.956 -0.806 H39 GWZ 90 GWZ H40 H40 H 0 1 N N N 56.113 -136.542 37.685 -0.510 4.456 0.677 H40 GWZ 91 GWZ H41 H41 H 0 1 N N N 56.507 -135.860 40.031 -0.396 2.544 2.224 H41 GWZ 92 GWZ H42 H42 H 0 1 N N N 58.768 -136.049 41.009 1.617 1.128 2.283 H42 GWZ 93 GWZ H43 H43 H 0 1 N N N 61.917 -135.324 42.105 6.155 0.983 -0.878 H43 GWZ 94 GWZ H44 H44 H 0 1 N N N 64.918 -135.547 42.076 7.217 -1.742 -0.365 H44 GWZ 95 GWZ H45 H45 H 0 1 N N N 64.916 -134.009 43.976 8.278 0.533 -2.099 H45 GWZ 96 GWZ H46 H46 H 0 1 N N N 63.120 -133.985 43.995 9.141 -0.996 -1.805 H46 GWZ 97 GWZ H47 H47 H 0 1 N N N 63.114 -132.877 41.776 6.340 -0.790 -2.998 H47 GWZ 98 GWZ H48 H48 H 0 1 N N N 63.061 -131.610 43.923 9.034 -1.339 -4.325 H48 GWZ 99 GWZ H49 H49 H 0 1 N N N 64.854 -131.509 43.906 7.447 -1.410 -5.128 H49 GWZ 100 GWZ H50 H50 H 0 1 N N N 63.896 -130.680 42.632 8.066 0.142 -4.515 H50 GWZ 101 GWZ H51 H51 H 0 1 N N N 65.280 -133.726 40.875 8.302 -3.113 -2.724 H51 GWZ 102 GWZ H52 H52 H 0 1 N N N 65.209 -131.932 40.829 6.812 -2.895 -1.774 H52 GWZ 103 GWZ H53 H53 H 0 1 N N N 66.167 -132.760 42.102 6.715 -3.183 -3.528 H53 GWZ 104 GWZ H54 H54 H 0 1 N N N 64.657 -136.475 44.424 9.251 -0.663 0.598 H54 GWZ 105 GWZ H55 H55 H 0 1 N N N 62.434 -137.093 44.919 8.964 1.469 -0.442 H55 GWZ 106 GWZ H56 H56 H 0 1 N N N 64.309 -139.200 44.901 8.322 -2.360 2.204 H56 GWZ 107 GWZ H57 H57 H 0 1 N N N 64.637 -140.131 43.400 6.818 -2.003 3.086 H57 GWZ 108 GWZ H58 H58 H 0 1 N N N 65.800 -138.877 43.952 6.778 -2.259 1.325 H58 GWZ 109 GWZ H59 H59 H 0 1 N N N 65.760 -137.860 41.810 8.610 1.271 2.902 H59 GWZ 110 GWZ H60 H60 H 0 1 N N N 64.656 -139.181 41.296 7.944 0.051 4.014 H60 GWZ 111 GWZ H61 H61 H 0 1 N N N 64.234 -137.470 40.947 9.410 -0.310 3.072 H61 GWZ 112 GWZ H62 H62 H 0 1 N N N 62.097 -138.403 43.576 6.388 1.266 1.725 H62 GWZ 113 # 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 GWZ O1 C6 SING N N 1 GWZ O1 C2 SING N N 2 GWZ C6 C5 SING N N 3 GWZ C2 C3 SING N N 4 GWZ C5 N4 SING N N 5 GWZ C3 N4 SING N N 6 GWZ N4 C7 SING N N 7 GWZ C7 C8 SING N N 8 GWZ O9 C8 DOUB N N 9 GWZ C8 N10 SING N N 10 GWZ N10 C11 SING N N 11 GWZ C11 C20 SING N N 12 GWZ C11 C12 SING N N 13 GWZ C13 C12 SING N N 14 GWZ C13 C14 SING N N 15 GWZ C27 C25 SING N N 16 GWZ C19 C14 DOUB Y N 17 GWZ C19 C18 SING Y N 18 GWZ C20 O21 DOUB N N 19 GWZ C20 N22 SING N N 20 GWZ C25 C26 SING N N 21 GWZ C25 C24 SING N N 22 GWZ C14 C15 SING Y N 23 GWZ N22 C23 SING N N 24 GWZ C18 C17 DOUB Y N 25 GWZ C24 C23 SING N N 26 GWZ C23 C28 SING N N 27 GWZ C15 C16 DOUB Y N 28 GWZ C17 C16 SING Y N 29 GWZ C35 C34 DOUB Y N 30 GWZ C35 C36 SING Y N 31 GWZ C28 O29 DOUB N N 32 GWZ C28 N30 SING N N 33 GWZ C34 C33 SING Y N 34 GWZ C36 C37 DOUB Y N 35 GWZ N30 C31 SING N N 36 GWZ C33 C32 SING N N 37 GWZ C33 C38 DOUB Y N 38 GWZ C37 C38 SING Y N 39 GWZ C31 C32 SING N N 40 GWZ C31 C39 SING N N 41 GWZ O40 C39 DOUB N N 42 GWZ C39 N41 SING N N 43 GWZ C45 C44 SING N N 44 GWZ C59 C51 SING N N 45 GWZ N41 C42 SING N N 46 GWZ C44 C46 SING N N 47 GWZ C44 C43 SING N N 48 GWZ C42 C43 SING N N 49 GWZ C42 C47 SING N N 50 GWZ O60 C51 SING N N 51 GWZ C51 C47 SING N N 52 GWZ C51 C58 SING N N 53 GWZ C47 O48 SING N N 54 GWZ C5 H1 SING N N 55 GWZ C5 H2 SING N N 56 GWZ C6 H3 SING N N 57 GWZ C6 H4 SING N N 58 GWZ C7 H5 SING N N 59 GWZ C7 H6 SING N N 60 GWZ C13 H7 SING N N 61 GWZ C13 H8 SING N N 62 GWZ C15 H9 SING N N 63 GWZ C17 H10 SING N N 64 GWZ C24 H11 SING N N 65 GWZ C24 H12 SING N N 66 GWZ C26 H13 SING N N 67 GWZ C26 H14 SING N N 68 GWZ C26 H15 SING N N 69 GWZ C2 H16 SING N N 70 GWZ C2 H17 SING N N 71 GWZ C3 H18 SING N N 72 GWZ C3 H19 SING N N 73 GWZ N10 H21 SING N N 74 GWZ C11 H22 SING N N 75 GWZ C12 H23 SING N N 76 GWZ C12 H24 SING N N 77 GWZ C16 H25 SING N N 78 GWZ C18 H26 SING N N 79 GWZ C19 H27 SING N N 80 GWZ N22 H28 SING N N 81 GWZ C23 H29 SING N N 82 GWZ C25 H30 SING N N 83 GWZ C27 H31 SING N N 84 GWZ C27 H32 SING N N 85 GWZ C27 H33 SING N N 86 GWZ N30 H34 SING N N 87 GWZ C31 H35 SING N N 88 GWZ C32 H36 SING N N 89 GWZ C32 H37 SING N N 90 GWZ C34 H38 SING N N 91 GWZ C35 H39 SING N N 92 GWZ C36 H40 SING N N 93 GWZ C37 H41 SING N N 94 GWZ C38 H42 SING N N 95 GWZ N41 H43 SING N N 96 GWZ C42 H44 SING N N 97 GWZ C43 H45 SING N N 98 GWZ C43 H46 SING N N 99 GWZ C44 H47 SING N N 100 GWZ C46 H48 SING N N 101 GWZ C46 H49 SING N N 102 GWZ C46 H50 SING N N 103 GWZ C45 H51 SING N N 104 GWZ C45 H52 SING N N 105 GWZ C45 H53 SING N N 106 GWZ C47 H54 SING N N 107 GWZ O48 H55 SING N N 108 GWZ C58 H56 SING N N 109 GWZ C58 H57 SING N N 110 GWZ C58 H58 SING N N 111 GWZ C59 H59 SING N N 112 GWZ C59 H60 SING N N 113 GWZ C59 H61 SING N N 114 GWZ O60 H62 SING N N 115 # 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 GWZ InChI InChI 1.03 ;InChI=1S/C40H61N5O7/c1-27(2)23-32(36(47)40(5,6)51)42-39(50)34(25-30-15-11-8-12-16-30)44-38(49)33(24-28(3)4)43-37(48)31(18-17-29-13-9-7-10-14-29)41-35(46)26-45-19-21-52-22-20-45/h7-16,27-28,31-34,36,47,51H,17-26H2,1-6H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,36+/m0/s1 ; GWZ InChIKey InChI 1.03 OXAAUYRSFCOFLZ-PXAMCWLLSA-N GWZ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)C(C)(C)O" GWZ SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)C(C)(C)O" GWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H]([C@H](C(C)(C)O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3" GWZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(C(C)(C)O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3" # 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 GWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWZ "Create component" 2018-10-12 RCSB GWZ "Initial release" 2019-01-30 RCSB #