data_5E7 # _chem_comp.id 5E7 _chem_comp.name "N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H49 N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-15 _chem_comp.pdbx_modified_date 2016-02-12 _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 695.869 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5E7 _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 5DQC _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 5E7 C01 C1 C 0 1 N N N 42.292 -8.003 101.463 -4.921 3.926 -1.905 C01 5E7 1 5E7 N02 N1 N 0 1 N N N 41.203 -7.954 100.464 -5.396 2.692 -1.274 N02 5E7 2 5E7 S03 S1 S 0 1 N N N 40.872 -6.451 99.716 -7.016 2.464 -1.018 S03 5E7 3 5E7 O04 O1 O 0 1 N N N 42.046 -5.677 99.807 -7.545 3.779 -0.924 O04 5E7 4 5E7 C05 C2 C 0 1 N N N 39.576 -5.675 100.633 -7.603 1.648 -2.528 C05 5E7 5 5E7 O06 O2 O 0 1 N N N 40.414 -6.659 98.395 -7.074 1.570 0.086 O06 5E7 6 5E7 C07 C3 C 0 1 Y N N 40.451 -9.162 100.117 -4.482 1.708 -0.889 C07 5E7 7 5E7 C08 C4 C 0 1 Y N N 41.031 -10.460 100.189 -3.168 2.055 -0.609 C08 5E7 8 5E7 C09 C5 C 0 1 Y N N 40.314 -11.615 99.837 -2.253 1.074 -0.223 C09 5E7 9 5E7 C10 C6 C 0 1 N N N 40.860 -13.024 99.896 -0.853 1.445 0.075 C10 5E7 10 5E7 N11 N2 N 0 1 N N N 40.534 -13.984 98.941 0.031 0.498 0.448 N11 5E7 11 5E7 C12 C7 C 0 1 N N S 40.897 -15.418 98.822 1.418 0.865 0.743 C12 5E7 12 5E7 C13 C8 C 0 1 N N N 39.678 -16.320 98.452 1.524 1.328 2.198 C13 5E7 13 5E7 C14 C9 C 0 1 Y N N 38.327 -15.857 99.051 0.728 2.594 2.381 C14 5E7 14 5E7 C15 C10 C 0 1 Y N N 37.108 -15.819 98.352 1.330 3.823 2.183 C15 5E7 15 5E7 C16 C11 C 0 1 Y N N 35.918 -15.389 98.950 0.600 4.985 2.351 C16 5E7 16 5E7 C17 C12 C 0 1 Y N N 35.903 -14.972 100.269 -0.731 4.918 2.717 C17 5E7 17 5E7 C18 C13 C 0 1 Y N N 37.085 -14.987 100.991 -1.333 3.690 2.915 C18 5E7 18 5E7 C19 C14 C 0 1 Y N N 38.254 -15.423 100.375 -0.604 2.527 2.742 C19 5E7 19 5E7 C20 C15 C 0 1 N N R 42.093 -15.547 97.787 2.324 -0.349 0.527 C20 5E7 20 5E7 O21 O3 O 0 1 N N N 42.378 -16.900 97.621 1.992 -1.366 1.474 O21 5E7 21 5E7 C22 C16 C 0 1 N N N 43.355 -14.865 98.395 3.785 0.065 0.715 C22 5E7 22 5E7 N23 N3 N 0 1 N N N 44.564 -14.883 97.528 4.661 -1.068 0.390 N23 5E7 23 5E7 C24 C17 C 0 1 N N S 45.830 -15.096 98.278 6.075 -0.674 0.448 C24 5E7 24 5E7 C25 C18 C 0 1 N N S 46.478 -13.702 98.571 6.944 -1.919 0.640 C25 5E7 25 5E7 O26 O4 O 0 1 N N N 45.690 -13.051 99.536 8.304 -1.525 0.832 O26 5E7 26 5E7 C27 C19 C 0 1 N N N 47.920 -13.835 99.060 6.459 -2.694 1.867 C27 5E7 27 5E7 C28 C20 C 0 1 N N N 45.755 -15.990 99.600 6.458 0.012 -0.838 C28 5E7 28 5E7 N29 N4 N 0 1 N N N 45.702 -17.391 99.572 7.716 0.463 -1.013 N29 5E7 29 5E7 C30 C21 C 0 1 N N N 45.638 -18.270 100.766 8.088 1.129 -2.263 C30 5E7 30 5E7 C31 C22 C 0 1 N N N 45.635 -19.802 100.461 9.561 1.540 -2.203 C31 5E7 31 5E7 C32 C23 C 0 1 N N N 46.691 -20.177 99.406 9.983 2.123 -3.553 C32 5E7 32 5E7 C33 C24 C 0 1 N N N 45.878 -20.620 101.726 9.753 2.593 -1.110 C33 5E7 33 5E7 O34 O5 O 0 1 N N N 45.734 -15.425 100.706 5.634 0.158 -1.716 O34 5E7 34 5E7 O35 O6 O 0 1 N N N 41.613 -13.375 100.828 -0.498 2.604 -0.015 O35 5E7 35 5E7 C36 C25 C 0 1 Y N N 38.994 -11.431 99.402 -2.660 -0.254 -0.119 C36 5E7 36 5E7 C37 C26 C 0 1 Y N N 38.337 -10.193 99.309 -3.980 -0.599 -0.400 C37 5E7 37 5E7 C38 C27 C 0 1 N N N 36.898 -10.121 98.796 -4.416 -2.008 -0.291 C38 5E7 38 5E7 N39 N5 N 0 1 N N N 36.446 -10.961 97.767 -3.536 -2.959 0.082 N39 5E7 39 5E7 C40 C28 C 0 1 N N R 35.147 -11.096 97.075 -3.969 -4.354 0.190 C40 5E7 40 5E7 C41 C29 C 0 1 N N N 34.736 -12.581 97.077 -4.585 -4.591 1.570 C41 5E7 41 5E7 C42 C30 C 0 1 Y N N 35.260 -10.627 95.614 -2.781 -5.264 0.008 C42 5E7 42 5E7 C43 C31 C 0 1 Y N N 36.047 -11.346 94.701 -2.909 -6.430 -0.722 C43 5E7 43 5E7 C44 C32 C 0 1 Y N N 36.175 -10.943 93.367 -1.820 -7.265 -0.889 C44 5E7 44 5E7 C45 C33 C 0 1 Y N N 35.528 -9.802 92.915 -0.602 -6.932 -0.325 C45 5E7 45 5E7 C46 C34 C 0 1 Y N N 34.754 -9.071 93.805 -0.474 -5.766 0.405 C46 5E7 46 5E7 C47 C35 C 0 1 Y N N 34.633 -9.485 95.128 -1.561 -4.929 0.567 C47 5E7 47 5E7 O48 O7 O 0 1 N N N 36.087 -9.310 99.280 -5.568 -2.308 -0.537 O48 5E7 48 5E7 C49 C36 C 0 1 Y N N 39.107 -9.072 99.658 -4.892 0.387 -0.781 C49 5E7 49 5E7 H1 H1 H 0 1 N N N 42.386 -9.027 101.854 -4.719 4.673 -1.137 H1 5E7 50 5E7 H2 H2 H 0 1 N N N 43.238 -7.703 100.989 -4.007 3.721 -2.462 H2 5E7 51 5E7 H3 H3 H 0 1 N N N 42.062 -7.315 102.290 -5.684 4.303 -2.586 H3 5E7 52 5E7 H4 H4 H 0 1 N N N 39.910 -5.503 101.667 -7.414 2.293 -3.386 H4 5E7 53 5E7 H5 H5 H 0 1 N N N 39.321 -4.713 100.165 -7.075 0.704 -2.660 H5 5E7 54 5E7 H6 H6 H 0 1 N N N 38.690 -6.326 100.638 -8.673 1.458 -2.446 H6 5E7 55 5E7 H7 H7 H 0 1 N N N 42.053 -10.559 100.524 -2.853 3.085 -0.690 H7 5E7 56 5E7 H8 H8 H 0 1 N N N 39.950 -13.646 98.203 -0.252 -0.428 0.520 H8 5E7 57 5E7 H9 H9 H 0 1 N N N 41.275 -15.761 99.797 1.729 1.673 0.082 H9 5E7 58 5E7 H10 H10 H 0 1 N N N 39.581 -16.333 97.356 1.130 0.553 2.855 H10 5E7 59 5E7 H11 H11 H 0 1 N N N 39.883 -17.338 98.814 2.569 1.516 2.444 H11 5E7 60 5E7 H12 H12 H 0 1 N N N 37.089 -16.132 97.319 2.370 3.875 1.897 H12 5E7 61 5E7 H13 H13 H 0 1 N N N 35.003 -15.383 98.376 1.070 5.945 2.197 H13 5E7 62 5E7 H14 H14 H 0 1 N N N 34.984 -14.640 100.729 -1.301 5.826 2.849 H14 5E7 63 5E7 H15 H15 H 0 1 N N N 37.099 -14.664 102.021 -2.373 3.637 3.201 H15 5E7 64 5E7 H16 H16 H 0 1 N N N 39.163 -15.426 100.959 -1.076 1.567 2.893 H16 5E7 65 5E7 H17 H17 H 0 1 N N N 41.818 -15.056 96.842 2.182 -0.733 -0.483 H17 5E7 66 5E7 H18 H18 H 0 1 N N N 41.622 -17.340 97.250 2.095 -1.094 2.397 H18 5E7 67 5E7 H19 H19 H 0 1 N N N 43.602 -15.382 99.334 4.013 0.901 0.054 H19 5E7 68 5E7 H20 H20 H 0 1 N N N 43.105 -13.815 98.609 3.947 0.366 1.750 H20 5E7 69 5E7 H21 H21 H 0 1 N N N 44.623 -14.007 97.050 4.430 -1.457 -0.512 H21 5E7 70 5E7 H23 H23 H 0 1 N N N 46.522 -15.619 97.601 6.228 0.009 1.283 H23 5E7 71 5E7 H24 H24 H 0 1 N N N 46.481 -13.126 97.634 6.870 -2.553 -0.243 H24 5E7 72 5E7 H25 H25 H 0 1 N N N 45.466 -13.663 100.228 8.444 -0.958 1.602 H25 5E7 73 5E7 H26 H26 H 0 1 N N N 48.336 -12.835 99.253 5.398 -2.920 1.758 H26 5E7 74 5E7 H27 H27 H 0 1 N N N 47.939 -14.426 99.988 7.021 -3.624 1.954 H27 5E7 75 5E7 H28 H28 H 0 1 N N N 48.523 -14.340 98.291 6.612 -2.092 2.762 H28 5E7 76 5E7 H29 H29 H 0 1 N N N 46.511 -18.050 101.398 7.935 0.447 -3.099 H29 5E7 77 5E7 H30 H30 H 0 1 N N N 44.644 -20.066 100.063 10.172 0.666 -1.978 H30 5E7 78 5E7 H31 H31 H 0 1 N N N 46.656 -21.261 99.221 9.371 2.997 -3.779 H31 5E7 79 5E7 H32 H32 H 0 1 N N N 46.482 -19.638 98.470 11.032 2.415 -3.511 H32 5E7 80 5E7 H33 H33 H 0 1 N N N 47.690 -19.900 99.773 9.846 1.373 -4.332 H33 5E7 81 5E7 H34 H34 H 0 1 N N N 45.126 -20.356 102.484 9.452 2.177 -0.148 H34 5E7 82 5E7 H35 H35 H 0 1 N N N 45.800 -21.692 101.490 10.802 2.885 -1.068 H35 5E7 83 5E7 H36 H36 H 0 1 N N N 46.883 -20.402 102.116 9.141 3.466 -1.336 H36 5E7 84 5E7 H37 H37 H 0 1 N N N 38.438 -12.311 99.116 -1.953 -1.015 0.179 H37 5E7 85 5E7 H38 H38 H 0 1 N N N 37.143 -11.596 97.435 -2.617 -2.719 0.278 H38 5E7 86 5E7 H39 H39 H 0 1 N N N 34.377 -10.503 97.591 -4.710 -4.566 -0.580 H39 5E7 87 5E7 H40 H40 H 0 1 N N N 34.649 -12.937 98.114 -3.844 -4.379 2.341 H40 5E7 88 5E7 H41 H41 H 0 1 N N N 33.767 -12.694 96.569 -5.444 -3.934 1.702 H41 5E7 89 5E7 H42 H42 H 0 1 N N N 35.498 -13.173 96.549 -4.907 -5.630 1.651 H42 5E7 90 5E7 H43 H43 H 0 1 N N N 36.566 -12.232 95.036 -3.861 -6.690 -1.162 H43 5E7 91 5E7 H44 H44 H 0 1 N N N 36.780 -11.523 92.686 -1.920 -8.176 -1.459 H44 5E7 92 5E7 H45 H45 H 0 1 N N N 35.625 -9.488 91.886 0.249 -7.585 -0.455 H45 5E7 93 5E7 H46 H46 H 0 1 N N N 34.245 -8.179 93.470 0.478 -5.506 0.845 H46 5E7 94 5E7 H47 H47 H 0 1 N N N 34.029 -8.897 95.803 -1.461 -4.017 1.137 H47 5E7 95 5E7 H48 H48 H 0 1 N N N 38.657 -8.094 99.574 -5.915 0.120 -0.999 H48 5E7 96 5E7 H22 H22 H 0 1 N N N 45.708 -17.833 98.675 8.375 0.345 -0.311 H22 5E7 97 5E7 H49 H49 H 0 1 N N N 44.716 -18.030 101.317 7.469 2.016 -2.400 H49 5E7 98 # 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 5E7 C45 C44 DOUB Y N 1 5E7 C45 C46 SING Y N 2 5E7 C44 C43 SING Y N 3 5E7 C46 C47 DOUB Y N 4 5E7 C43 C42 DOUB Y N 5 5E7 C47 C42 SING Y N 6 5E7 C42 C40 SING N N 7 5E7 C40 C41 SING N N 8 5E7 C40 N39 SING N N 9 5E7 N23 C24 SING N N 10 5E7 N23 C22 SING N N 11 5E7 O21 C20 SING N N 12 5E7 N39 C38 SING N N 13 5E7 C20 C22 SING N N 14 5E7 C20 C12 SING N N 15 5E7 C24 C25 SING N N 16 5E7 C24 C28 SING N N 17 5E7 C15 C16 DOUB Y N 18 5E7 C15 C14 SING Y N 19 5E7 O06 S03 DOUB N N 20 5E7 C13 C12 SING N N 21 5E7 C13 C14 SING N N 22 5E7 C25 C27 SING N N 23 5E7 C25 O26 SING N N 24 5E7 C38 O48 DOUB N N 25 5E7 C38 C37 SING N N 26 5E7 C12 N11 SING N N 27 5E7 N11 C10 SING N N 28 5E7 C16 C17 SING Y N 29 5E7 C14 C19 DOUB Y N 30 5E7 C37 C36 DOUB Y N 31 5E7 C37 C49 SING Y N 32 5E7 C36 C09 SING Y N 33 5E7 C32 C31 SING N N 34 5E7 N29 C28 SING N N 35 5E7 N29 C30 SING N N 36 5E7 C28 O34 DOUB N N 37 5E7 C49 C07 DOUB Y N 38 5E7 S03 O04 DOUB N N 39 5E7 S03 N02 SING N N 40 5E7 S03 C05 SING N N 41 5E7 C09 C10 SING N N 42 5E7 C09 C08 DOUB Y N 43 5E7 C10 O35 DOUB N N 44 5E7 C07 C08 SING Y N 45 5E7 C07 N02 SING N N 46 5E7 C17 C18 DOUB Y N 47 5E7 C19 C18 SING Y N 48 5E7 C31 C30 SING N N 49 5E7 C31 C33 SING N N 50 5E7 N02 C01 SING N N 51 5E7 C01 H1 SING N N 52 5E7 C01 H2 SING N N 53 5E7 C01 H3 SING N N 54 5E7 C05 H4 SING N N 55 5E7 C05 H5 SING N N 56 5E7 C05 H6 SING N N 57 5E7 C08 H7 SING N N 58 5E7 N11 H8 SING N N 59 5E7 C12 H9 SING N N 60 5E7 C13 H10 SING N N 61 5E7 C13 H11 SING N N 62 5E7 C15 H12 SING N N 63 5E7 C16 H13 SING N N 64 5E7 C17 H14 SING N N 65 5E7 C18 H15 SING N N 66 5E7 C19 H16 SING N N 67 5E7 C20 H17 SING N N 68 5E7 O21 H18 SING N N 69 5E7 C22 H19 SING N N 70 5E7 C22 H20 SING N N 71 5E7 N23 H21 SING N N 72 5E7 C24 H23 SING N N 73 5E7 C25 H24 SING N N 74 5E7 O26 H25 SING N N 75 5E7 C27 H26 SING N N 76 5E7 C27 H27 SING N N 77 5E7 C27 H28 SING N N 78 5E7 C30 H29 SING N N 79 5E7 C31 H30 SING N N 80 5E7 C32 H31 SING N N 81 5E7 C32 H32 SING N N 82 5E7 C32 H33 SING N N 83 5E7 C33 H34 SING N N 84 5E7 C33 H35 SING N N 85 5E7 C33 H36 SING N N 86 5E7 C36 H37 SING N N 87 5E7 N39 H38 SING N N 88 5E7 C40 H39 SING N N 89 5E7 C41 H40 SING N N 90 5E7 C41 H41 SING N N 91 5E7 C41 H42 SING N N 92 5E7 C43 H43 SING N N 93 5E7 C44 H44 SING N N 94 5E7 C45 H45 SING N N 95 5E7 C46 H46 SING N N 96 5E7 C47 H47 SING N N 97 5E7 C49 H48 SING N N 98 5E7 N29 H22 SING N N 99 5E7 C30 H49 SING N N 100 # 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 5E7 SMILES ACDLabs 12.01 "CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3" 5E7 InChI InChI 1.03 ;InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1 ; 5E7 InChIKey InChI 1.03 ZIEVAMMZKBNDFB-AAZBAGLXSA-N 5E7 SMILES_CANONICAL CACTVS 3.385 "CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@H](C)O" 5E7 SMILES CACTVS 3.385 "CC(C)CNC(=O)[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O" 5E7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H]([C@H](C)O)C(=O)NCC(C)C)O" 5E7 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CNC(=O)C(C(C)O)NCC(C(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3)O" # 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 5E7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" 5E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[methyl(methylsulfonyl)amino]-N3-[(2S,3R)-4-[[(2S,3S)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5E7 "Create component" 2015-09-15 RCSB 5E7 "Initial release" 2016-02-17 RCSB #