data_EBU # _chem_comp.id EBU _chem_comp.name "pepide inhibtor" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H56 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2017-03-28 _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 845.000 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EBU _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 5MWJ _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 EBU N1 N1 N 0 1 N N N 54.115 -14.221 59.128 3.847 0.999 0.306 N1 EBU 1 EBU N2 N2 N 0 1 N N N 55.188 -14.458 55.883 1.247 0.008 -0.740 N2 EBU 2 EBU N3 N3 N 0 1 N N N 59.023 -17.146 58.592 2.125 -4.737 -2.686 N3 EBU 3 EBU N4 N4 N 0 1 N N N 59.693 -19.491 58.512 1.418 -6.862 -2.082 N4 EBU 4 EBU O5 O1 O 0 1 N N N 54.605 -16.373 58.613 2.595 0.032 1.862 O5 EBU 5 EBU C1 C1 C 0 1 N N N 54.532 -15.456 59.436 3.669 0.112 1.306 C1 EBU 6 EBU C C2 C 0 1 N N S 54.897 -15.693 60.921 4.807 -0.779 1.733 C EBU 7 EBU C39 C3 C 0 1 N N N 56.217 -15.032 61.274 4.925 -1.956 0.762 C39 EBU 8 EBU C40 C4 C 0 1 Y N N 56.589 -15.150 62.730 6.136 -2.780 1.116 C40 EBU 9 EBU C45 C5 C 0 1 Y N N 57.454 -16.149 63.164 6.022 -3.828 2.009 C45 EBU 10 EBU C44 C6 C 0 1 Y N N 57.888 -16.189 64.483 7.133 -4.584 2.334 C44 EBU 11 EBU C43 C7 C 0 1 Y N N 57.467 -15.227 65.383 8.358 -4.292 1.765 C43 EBU 12 EBU C42 C8 C 0 1 Y N N 56.586 -14.243 64.970 8.472 -3.243 0.871 C42 EBU 13 EBU C41 C9 C 0 1 Y N N 56.141 -14.213 63.655 7.360 -2.491 0.542 C41 EBU 14 EBU N N5 N 0 1 N N N 55.004 -17.143 61.184 4.550 -1.286 3.088 N EBU 15 EBU C2 C10 C 0 1 N N S 53.747 -13.859 57.765 2.741 1.871 -0.105 C2 EBU 16 EBU C26 C11 C 0 1 N N N 52.792 -12.654 57.756 3.316 3.137 -0.745 C26 EBU 17 EBU C27 C12 C 0 1 Y N N 52.546 -12.095 56.387 2.286 4.238 -0.722 C27 EBU 18 EBU C34 C13 C 0 1 Y N N 53.232 -11.002 55.752 2.529 5.671 -0.537 C34 EBU 19 EBU C35 C14 C 0 1 Y N N 54.208 -10.094 56.167 3.673 6.447 -0.329 C35 EBU 20 EBU C36 C15 C 0 1 Y N N 54.734 -9.176 55.261 3.557 7.801 -0.189 C36 EBU 21 EBU C37 C16 C 0 1 Y N N 54.289 -9.149 53.953 2.315 8.417 -0.248 C37 EBU 22 EBU C38 C17 C 0 1 Y N N 53.308 -10.034 53.521 1.173 7.670 -0.449 C38 EBU 23 EBU C33 C18 C 0 1 Y N N 52.785 -10.957 54.429 1.268 6.291 -0.598 C33 EBU 24 EBU N9 N6 N 0 1 Y N N 51.844 -11.963 54.268 0.335 5.301 -0.815 N9 EBU 25 EBU C28 C19 C 0 1 Y N N 51.714 -12.630 55.453 0.961 4.086 -0.871 C28 EBU 26 EBU C29 C20 C 0 1 N N N 51.048 -12.255 53.073 -1.104 5.521 -0.981 C29 EBU 27 EBU C30 C21 C 0 1 N N N 51.862 -12.854 51.939 -1.877 4.405 -0.272 C30 EBU 28 EBU C31 C22 C 0 1 N N N 53.046 -13.720 52.346 -1.819 3.126 -1.110 C31 EBU 29 EBU C32 C23 C 0 1 N N N 54.022 -13.947 51.188 -3.230 2.669 -1.467 C32 EBU 30 EBU C13 C24 C 0 1 N N S 55.532 -13.429 51.515 -3.454 1.209 -1.061 C13 EBU 31 EBU C12 C25 C 0 1 N N N 55.412 -11.902 51.341 -4.659 0.664 -1.851 C12 EBU 32 EBU C11 C26 C 0 1 N N N 56.631 -11.379 52.073 -4.065 -0.143 -3.012 C11 EBU 33 EBU C10 C27 C 0 1 N N N 56.751 -12.273 53.291 -2.560 -0.218 -2.736 C10 EBU 34 EBU N6 N7 N 0 1 N N N 56.140 -13.543 52.855 -2.299 0.390 -1.421 N6 EBU 35 EBU C9 C28 C 0 1 N N N 56.071 -14.641 53.663 -1.174 0.169 -0.713 C9 EBU 36 EBU O3 O2 O 0 1 N N N 55.646 -15.708 53.268 -1.081 0.447 0.464 O3 EBU 37 EBU C4 C29 C 0 1 N N S 56.441 -14.524 55.140 0.025 -0.452 -1.388 C4 EBU 38 EBU C5 C30 C 0 1 N N N 57.250 -15.779 55.501 -0.048 -1.976 -1.264 C5 EBU 39 EBU C6 C31 C 0 1 N N N 57.740 -15.852 56.949 1.099 -2.608 -2.054 C6 EBU 40 EBU C7 C32 C 0 1 N N N 58.474 -17.152 57.242 1.026 -4.131 -1.930 C7 EBU 41 EBU C8 C33 C 0 1 N N N 59.616 -18.276 59.255 2.264 -6.104 -2.721 C8 EBU 42 EBU N5 N8 N 0 1 N N N 60.047 -18.112 60.475 3.296 -6.672 -3.431 N5 EBU 43 EBU C3 C34 C 0 1 N N N 55.008 -13.640 56.924 1.875 1.136 -1.096 C3 EBU 44 EBU O4 O3 O 0 1 N N N 55.826 -12.786 57.251 1.735 1.569 -2.220 O4 EBU 45 EBU C14 C35 C 0 1 N N N 56.398 -14.215 50.414 -3.767 1.135 0.408 C14 EBU 46 EBU O2 O4 O 0 1 N N N 56.061 -14.193 49.234 -4.238 2.098 0.977 O2 EBU 47 EBU N7 N9 N 0 1 N N N 57.535 -14.790 50.814 -3.526 -0.000 1.092 N7 EBU 48 EBU C15 C36 C 0 1 N N S 58.594 -15.091 49.862 -3.831 -0.072 2.523 C15 EBU 49 EBU C16 C37 C 0 1 N N N 58.554 -16.521 49.338 -2.671 0.480 3.313 C16 EBU 50 EBU O1 O5 O 0 1 N N N 58.235 -17.477 50.020 -2.728 0.515 4.653 O1 EBU 51 EBU O O6 O 0 1 N N N 58.918 -16.601 48.081 -1.691 0.891 2.739 O EBU 52 EBU C17 C38 C 0 1 N N N 59.952 -14.709 50.447 -4.071 -1.530 2.921 C17 EBU 53 EBU C18 C39 C 0 1 Y N N 60.375 -15.452 51.680 -5.304 -2.044 2.224 C18 EBU 54 EBU C21 C40 C 0 1 Y N N 60.447 -14.927 53.016 -5.370 -2.611 0.875 C21 EBU 55 EBU C22 C41 C 0 1 Y N N 60.047 -13.735 53.617 -4.426 -2.847 -0.125 C22 EBU 56 EBU C23 C42 C 0 1 Y N N 60.300 -13.522 54.967 -4.817 -3.406 -1.309 C23 EBU 57 EBU C24 C43 C 0 1 Y N N 60.948 -14.487 55.731 -6.147 -3.741 -1.526 C24 EBU 58 EBU C25 C44 C 0 1 Y N N 61.359 -15.687 55.158 -7.095 -3.515 -0.552 C25 EBU 59 EBU C20 C45 C 0 1 Y N N 61.097 -15.896 53.806 -6.719 -2.948 0.661 C20 EBU 60 EBU N8 N10 N 0 1 Y N N 61.382 -16.967 52.993 -7.409 -2.607 1.802 N8 EBU 61 EBU C19 C46 C 0 1 Y N N 60.939 -16.693 51.725 -6.549 -2.075 2.725 C19 EBU 62 EBU H1 H1 H 0 1 N N N 54.055 -13.531 59.850 4.706 1.063 -0.138 H1 EBU 63 EBU H2 H2 H 0 1 N N N 54.432 -15.049 55.602 1.603 -0.514 -0.006 H2 EBU 64 EBU H3 H3 H 0 1 N N N 58.984 -16.285 59.099 2.755 -4.173 -3.162 H3 EBU 65 EBU H4 H4 H 0 1 N N N 60.124 -20.225 59.037 1.516 -7.826 -2.106 H4 EBU 66 EBU H6 H6 H 0 1 N N N 54.103 -15.264 61.550 5.736 -0.210 1.728 H6 EBU 67 EBU H7 H7 H 0 1 N N N 57.011 -15.502 60.675 4.031 -2.575 0.832 H7 EBU 68 EBU H8 H8 H 0 1 N N N 56.149 -13.964 61.019 5.027 -1.578 -0.255 H8 EBU 69 EBU H9 H9 H 0 1 N N N 57.792 -16.902 62.468 5.064 -4.057 2.454 H9 EBU 70 EBU H10 H10 H 0 1 N N N 58.556 -16.974 64.807 7.043 -5.403 3.033 H10 EBU 71 EBU H11 H11 H 0 1 N N N 57.824 -15.244 66.402 9.226 -4.882 2.018 H11 EBU 72 EBU H12 H12 H 0 1 N N N 56.244 -13.497 65.672 9.429 -3.015 0.426 H12 EBU 73 EBU H13 H13 H 0 1 N N N 55.438 -13.453 63.347 7.448 -1.674 -0.159 H13 EBU 74 EBU H14 H14 H 0 1 N N N 55.240 -17.292 62.144 4.532 -0.533 3.758 H14 EBU 75 EBU H15 H15 H 0 1 N N N 54.129 -17.583 60.984 3.693 -1.818 3.118 H15 EBU 76 EBU H17 H17 H 0 1 N N N 53.203 -14.706 57.321 2.150 2.141 0.768 H17 EBU 77 EBU H18 H18 H 0 1 N N N 53.226 -11.861 58.383 4.196 3.454 -0.181 H18 EBU 78 EBU H19 H19 H 0 1 N N N 51.828 -12.971 58.181 3.602 2.926 -1.774 H19 EBU 79 EBU H20 H20 H 0 1 N N N 54.555 -10.103 57.190 4.646 5.979 -0.282 H20 EBU 80 EBU H21 H21 H 0 1 N N N 55.495 -8.480 55.583 4.442 8.401 -0.035 H21 EBU 81 EBU H22 H22 H 0 1 N N N 54.707 -8.434 53.260 2.241 9.489 -0.134 H22 EBU 82 EBU H23 H23 H 0 1 N N N 52.956 -10.008 52.500 0.209 8.157 -0.495 H23 EBU 83 EBU H24 H24 H 0 1 N N N 51.047 -13.462 55.624 0.468 3.135 -1.006 H24 EBU 84 EBU H25 H25 H 0 1 N N N 50.593 -11.318 52.719 -1.375 6.482 -0.544 H25 EBU 85 EBU H26 H26 H 0 1 N N N 50.255 -12.967 53.347 -1.353 5.518 -2.040 H26 EBU 86 EBU H27 H27 H 0 1 N N N 52.247 -12.024 51.328 -1.426 4.218 0.706 H27 EBU 87 EBU H28 H28 H 0 1 N N N 51.186 -13.474 51.332 -2.914 4.714 -0.138 H28 EBU 88 EBU H29 H29 H 0 1 N N N 52.670 -14.695 52.689 -1.264 3.331 -2.029 H29 EBU 89 EBU H30 H30 H 0 1 N N N 53.582 -13.224 53.169 -1.301 2.356 -0.548 H30 EBU 90 EBU H31 H31 H 0 1 N N N 53.650 -13.407 50.305 -3.961 3.299 -0.957 H31 EBU 91 EBU H32 H32 H 0 1 N N N 54.061 -15.024 50.969 -3.378 2.767 -2.548 H32 EBU 92 EBU H33 H33 H 0 1 N N N 55.439 -11.622 50.278 -5.255 0.017 -1.207 H33 EBU 93 EBU H34 H34 H 0 1 N N N 54.485 -11.524 51.796 -5.260 1.490 -2.227 H34 EBU 94 EBU H35 H35 H 0 1 N N N 57.528 -11.459 51.442 -4.490 -1.148 -3.019 H35 EBU 95 EBU H36 H36 H 0 1 N N N 56.485 -10.331 52.372 -4.263 0.355 -3.959 H36 EBU 96 EBU H37 H37 H 0 1 N N N 57.806 -12.420 53.567 -2.256 -1.268 -2.715 H37 EBU 97 EBU H38 H38 H 0 1 N N N 56.204 -11.848 54.145 -2.002 0.313 -3.507 H38 EBU 98 EBU H39 H39 H 0 1 N N N 57.049 -13.623 55.308 0.041 -0.168 -2.438 H39 EBU 99 EBU H40 H40 H 0 1 N N N 56.615 -16.657 55.313 0.033 -2.260 -0.215 H40 EBU 100 EBU H41 H41 H 0 1 N N N 58.131 -15.816 54.843 -1.000 -2.327 -1.662 H41 EBU 101 EBU H42 H42 H 0 1 N N N 58.423 -15.010 57.135 1.018 -2.325 -3.103 H42 EBU 102 EBU H43 H43 H 0 1 N N N 56.872 -15.776 57.621 2.051 -2.257 -1.655 H43 EBU 103 EBU H44 H44 H 0 1 N N N 57.771 -17.993 57.143 0.074 -4.483 -2.328 H44 EBU 104 EBU H45 H45 H 0 1 N N N 59.295 -17.273 56.520 1.107 -4.415 -0.880 H45 EBU 105 EBU H46 H46 H 0 1 N N N 59.960 -17.221 60.921 3.925 -6.108 -3.907 H46 EBU 106 EBU H47 H47 H 0 1 N N N 60.465 -18.877 60.965 3.394 -7.637 -3.456 H47 EBU 107 EBU H48 H48 H 0 1 N N N 57.660 -15.017 51.780 -3.149 -0.770 0.638 H48 EBU 108 EBU H49 H49 H 0 1 N N N 58.440 -14.438 48.990 -4.725 0.514 2.734 H49 EBU 109 EBU H50 H50 H 0 1 N N N 58.293 -18.270 49.501 -1.960 0.877 5.116 H50 EBU 110 EBU H51 H51 H 0 1 N N N 60.713 -14.884 49.672 -3.211 -2.132 2.630 H51 EBU 111 EBU H52 H52 H 0 1 N N N 59.921 -13.638 50.695 -4.210 -1.594 4.001 H52 EBU 112 EBU H53 H53 H 0 1 N N N 59.542 -12.978 53.035 -3.389 -2.589 0.036 H53 EBU 113 EBU H54 H54 H 0 1 N N N 59.990 -12.596 55.428 -4.086 -3.589 -2.083 H54 EBU 114 EBU H55 H55 H 0 1 N N N 61.134 -14.303 56.779 -6.440 -4.181 -2.467 H55 EBU 115 EBU H56 H56 H 0 1 N N N 61.868 -16.436 55.746 -8.127 -3.778 -0.730 H56 EBU 116 EBU H57 H57 H 0 1 N N N 61.838 -17.809 53.280 -8.363 -2.728 1.934 H57 EBU 117 EBU H58 H58 H 0 1 N N N 61.024 -17.363 50.883 -6.831 -1.730 3.708 H58 EBU 118 # 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 EBU O C16 DOUB N N 1 EBU O2 C14 DOUB N N 2 EBU C16 C15 SING N N 3 EBU C16 O1 SING N N 4 EBU C15 C17 SING N N 5 EBU C15 N7 SING N N 6 EBU C14 N7 SING N N 7 EBU C14 C13 SING N N 8 EBU C17 C18 SING N N 9 EBU C32 C13 SING N N 10 EBU C32 C31 SING N N 11 EBU C12 C13 SING N N 12 EBU C12 C11 SING N N 13 EBU C13 N6 SING N N 14 EBU C18 C19 DOUB Y N 15 EBU C18 C21 SING Y N 16 EBU C19 N8 SING Y N 17 EBU C30 C31 SING N N 18 EBU C30 C29 SING N N 19 EBU C11 C10 SING N N 20 EBU N6 C10 SING N N 21 EBU N6 C9 SING N N 22 EBU N8 C20 SING Y N 23 EBU C21 C22 DOUB Y N 24 EBU C21 C20 SING Y N 25 EBU C29 N9 SING N N 26 EBU O3 C9 DOUB N N 27 EBU C38 C37 DOUB Y N 28 EBU C38 C33 SING Y N 29 EBU C22 C23 SING Y N 30 EBU C9 C4 SING N N 31 EBU C20 C25 DOUB Y N 32 EBU C37 C36 SING Y N 33 EBU N9 C33 SING Y N 34 EBU N9 C28 SING Y N 35 EBU C33 C34 DOUB Y N 36 EBU C23 C24 DOUB Y N 37 EBU C4 C5 SING N N 38 EBU C4 N2 SING N N 39 EBU C25 C24 SING Y N 40 EBU C36 C35 DOUB Y N 41 EBU C28 C27 DOUB Y N 42 EBU C5 C6 SING N N 43 EBU C34 C35 SING Y N 44 EBU C34 C27 SING Y N 45 EBU N2 C3 SING N N 46 EBU C27 C26 SING N N 47 EBU C3 O4 DOUB N N 48 EBU C3 C2 SING N N 49 EBU C6 C7 SING N N 50 EBU C7 N3 SING N N 51 EBU C26 C2 SING N N 52 EBU C2 N1 SING N N 53 EBU N4 C8 DOUB N N 54 EBU N3 C8 SING N N 55 EBU O5 C1 DOUB N N 56 EBU N1 C1 SING N N 57 EBU C8 N5 SING N N 58 EBU C1 C SING N N 59 EBU C N SING N N 60 EBU C C39 SING N N 61 EBU C39 C40 SING N N 62 EBU C40 C45 DOUB Y N 63 EBU C40 C41 SING Y N 64 EBU C45 C44 SING Y N 65 EBU C41 C42 DOUB Y N 66 EBU C44 C43 DOUB Y N 67 EBU C42 C43 SING Y N 68 EBU N1 H1 SING N N 69 EBU N2 H2 SING N N 70 EBU N3 H3 SING N N 71 EBU N4 H4 SING N N 72 EBU C H6 SING N N 73 EBU C39 H7 SING N N 74 EBU C39 H8 SING N N 75 EBU C45 H9 SING N N 76 EBU C44 H10 SING N N 77 EBU C43 H11 SING N N 78 EBU C42 H12 SING N N 79 EBU C41 H13 SING N N 80 EBU N H14 SING N N 81 EBU N H15 SING N N 82 EBU C2 H17 SING N N 83 EBU C26 H18 SING N N 84 EBU C26 H19 SING N N 85 EBU C35 H20 SING N N 86 EBU C36 H21 SING N N 87 EBU C37 H22 SING N N 88 EBU C38 H23 SING N N 89 EBU C28 H24 SING N N 90 EBU C29 H25 SING N N 91 EBU C29 H26 SING N N 92 EBU C30 H27 SING N N 93 EBU C30 H28 SING N N 94 EBU C31 H29 SING N N 95 EBU C31 H30 SING N N 96 EBU C32 H31 SING N N 97 EBU C32 H32 SING N N 98 EBU C12 H33 SING N N 99 EBU C12 H34 SING N N 100 EBU C11 H35 SING N N 101 EBU C11 H36 SING N N 102 EBU C10 H37 SING N N 103 EBU C10 H38 SING N N 104 EBU C4 H39 SING N N 105 EBU C5 H40 SING N N 106 EBU C5 H41 SING N N 107 EBU C6 H42 SING N N 108 EBU C6 H43 SING N N 109 EBU C7 H44 SING N N 110 EBU C7 H45 SING N N 111 EBU N5 H46 SING N N 112 EBU N5 H47 SING N N 113 EBU N7 H48 SING N N 114 EBU C15 H49 SING N N 115 EBU O1 H50 SING N N 116 EBU C17 H51 SING N N 117 EBU C17 H52 SING N N 118 EBU C22 H53 SING N N 119 EBU C23 H54 SING N N 120 EBU C24 H55 SING N N 121 EBU C25 H56 SING N N 122 EBU N8 H57 SING N N 123 EBU C19 H58 SING N N 124 # 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 EBU InChI InChI 1.03 ;InChI=1S/C46H56N10O6/c47-34(24-29-12-2-1-3-13-29)40(57)53-37-26-31-28-55(39-18-7-5-15-33(31)39)22-9-8-19-46(20-11-23-56(46)42(59)36(52-41(37)58)17-10-21-50-45(48)49)44(62)54-38(43(60)61)25-30-27-51-35-16-6-4-14-32(30)35/h1-7,12-16,18,27-28,34,36-38,51H,8-11,17,19-26,47H2,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H4,48,49,50)/t34-,36-,37-,38-,46-/m0/s1 ; EBU InChIKey InChI 1.03 HTMSDDNRAPLISB-FTROUKIFSA-N EBU SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC[C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37" EBU SMILES CACTVS 3.385 "N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn(CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37" EBU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCCCn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C@H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)O" EBU SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N)N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EBU "Create component" 2017-01-19 EBI EBU "Initial release" 2017-04-02 RCSB #