data_MV7 # _chem_comp.id MV7 _chem_comp.name "N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-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 "C45 H55 F2 N5 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-01 _chem_comp.pdbx_modified_date 2021-03-13 _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 896.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MV7 _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 3I25 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 MV7 O10 O10 O 0 1 N N N 1.964 19.666 28.117 -6.761 -1.883 1.323 O10 MV7 1 MV7 C37 C37 C 0 1 N N N 1.105 19.148 28.764 -5.613 -1.547 1.107 C37 MV7 2 MV7 N5 N5 N 0 1 N N N -0.170 19.188 28.405 -4.602 -2.129 1.782 N5 MV7 3 MV7 C38 C38 C 0 1 N N R -0.673 19.834 27.204 -4.887 -3.165 2.777 C38 MV7 4 MV7 C40 C40 C 0 1 Y N N -0.930 18.771 26.154 -3.682 -4.057 2.932 C40 MV7 5 MV7 C43 C43 C 0 1 Y N N -0.257 18.816 24.922 -3.847 -5.422 3.076 C43 MV7 6 MV7 C44 C44 C 0 1 Y N N -0.466 17.855 23.906 -2.742 -6.240 3.218 C44 MV7 7 MV7 C45 C45 C 0 1 Y N N -1.342 16.800 24.148 -1.472 -5.694 3.217 C45 MV7 8 MV7 C42 C42 C 0 1 Y N N -2.000 16.716 25.386 -1.308 -4.329 3.073 C42 MV7 9 MV7 C41 C41 C 0 1 Y N N -1.784 17.679 26.376 -2.412 -3.511 2.926 C41 MV7 10 MV7 C39 C39 C 0 1 N N N -1.941 20.598 27.596 -5.211 -2.507 4.120 C39 MV7 11 MV7 C36 C36 C 0 1 Y N N 1.492 18.393 29.988 -5.325 -0.505 0.097 C36 MV7 12 MV7 C34 C34 C 0 1 Y N N 2.716 17.742 30.025 -6.371 0.093 -0.607 C34 MV7 13 MV7 C31 C31 C 0 1 Y N N 3.066 16.971 31.138 -6.102 1.071 -1.554 C31 MV7 14 MV7 N4 N4 N 0 1 N N N 4.293 16.273 31.240 -7.151 1.669 -2.257 N4 MV7 15 MV7 S S S 0 1 N N N 5.078 15.617 30.029 -7.352 3.312 -2.205 S MV7 16 MV7 O9 O9 O 0 1 N N N 5.833 14.530 30.476 -6.659 3.713 -1.032 O9 MV7 17 MV7 C33 C33 C 0 1 N N N 6.280 16.689 29.570 -6.501 3.919 -3.688 C33 MV7 18 MV7 O8 O8 O 0 1 N N N 4.205 15.309 28.969 -8.756 3.497 -2.326 O8 MV7 19 MV7 C32 C32 C 0 1 N N N 4.918 16.195 32.587 -8.073 0.842 -3.039 C32 MV7 20 MV7 C30 C30 C 0 1 Y N N 2.173 16.939 32.218 -4.793 1.457 -1.804 C30 MV7 21 MV7 C35 C35 C 0 1 Y N N 0.597 18.346 31.050 -4.010 -0.116 -0.147 C35 MV7 22 MV7 C29 C29 C 0 1 Y N N 0.940 17.588 32.158 -3.742 0.862 -1.103 C29 MV7 23 MV7 C28 C28 C 0 1 N N N -0.019 17.577 33.297 -2.347 1.274 -1.370 C28 MV7 24 MV7 O7 O7 O 0 1 N N N 0.403 17.781 34.423 -2.115 2.130 -2.200 O7 MV7 25 MV7 N3 N3 N 0 1 N N N -1.305 17.381 33.033 -1.334 0.699 -0.693 N3 MV7 26 MV7 C20 C20 C 0 1 N N S -2.386 17.420 34.016 0.049 1.106 -0.958 C20 MV7 27 MV7 C21 C21 C 0 1 N N N -3.549 18.053 33.228 0.385 2.342 -0.121 C21 MV7 28 MV7 O6 O6 O 0 1 N N N -3.269 19.166 32.394 0.350 2.002 1.266 O6 MV7 29 MV7 C22 C22 C 0 1 Y N N -2.418 20.224 32.650 0.628 2.994 2.152 C22 MV7 30 MV7 C27 C27 C 0 1 Y N N -1.985 20.961 31.556 0.613 2.734 3.514 C27 MV7 31 MV7 C26 C26 C 0 1 Y N N -1.119 22.027 31.750 0.896 3.745 4.415 C26 MV7 32 MV7 F2 F2 F 0 1 N N N -0.727 22.709 30.683 0.881 3.491 5.742 F2 MV7 33 MV7 C25 C25 C 0 1 Y N N -0.653 22.390 33.020 1.196 5.017 3.957 C25 MV7 34 MV7 C24 C24 C 0 1 Y N N -1.092 21.664 34.102 1.211 5.279 2.598 C24 MV7 35 MV7 F1 F1 F 0 1 N N N -0.659 21.985 35.326 1.504 6.520 2.153 F1 MV7 36 MV7 C23 C23 C 0 1 Y N N -1.984 20.592 33.936 0.933 4.268 1.694 C23 MV7 37 MV7 C19 C19 C 0 1 N N S -2.815 16.014 34.445 0.997 -0.035 -0.586 C19 MV7 38 MV7 O5 O5 O 0 1 N N N -3.292 15.279 33.312 0.849 -0.344 0.801 O5 MV7 39 MV7 C18 C18 C 0 1 N N N -1.623 15.293 35.019 0.661 -1.271 -1.423 C18 MV7 40 MV7 C14 C14 C 0 1 N N R -2.050 14.369 36.130 1.663 -2.385 -1.114 C14 MV7 41 MV7 O3 O3 O 0 1 N N N -0.958 13.460 36.187 1.253 -3.589 -1.764 O3 MV7 42 MV7 C15 C15 C 0 1 N N N -1.274 12.226 36.818 0.340 -4.380 -1.001 C15 MV7 43 MV7 C16 C16 C 0 1 N N N 0.013 11.412 36.738 0.066 -5.694 -1.735 C16 MV7 44 MV7 O4 O4 O 0 1 N N N 0.325 10.984 38.043 1.269 -6.463 -1.801 O4 MV7 45 MV7 C17 C17 C 0 1 N N N 0.704 12.056 38.940 1.122 -7.716 -2.470 C17 MV7 46 MV7 C13 C13 C 0 1 N N N -2.149 15.096 37.449 3.028 -1.984 -1.612 C13 MV7 47 MV7 O2 O2 O 0 1 N N N -1.178 15.696 37.840 3.494 -2.515 -2.598 O2 MV7 48 MV7 N2 N2 N 0 1 N N N -3.293 15.050 38.127 3.731 -1.036 -0.962 N2 MV7 49 MV7 C9 C9 C 0 1 N N S -3.351 15.693 39.423 5.008 -0.567 -1.508 C9 MV7 50 MV7 C10 C10 C 0 1 N N N -4.660 15.505 40.217 4.748 0.537 -2.534 C10 MV7 51 MV7 C12 C12 C 0 1 N N N -5.354 16.833 40.488 3.824 0.006 -3.632 C12 MV7 52 MV7 C11 C11 C 0 1 N N N -5.584 14.333 39.903 4.086 1.731 -1.844 C11 MV7 53 MV7 C1 C1 C 0 1 N N N -2.435 14.971 40.368 5.862 -0.024 -0.391 C1 MV7 54 MV7 O1 O1 O 0 1 N N N -2.300 13.748 40.292 5.356 0.277 0.669 O1 MV7 55 MV7 N1 N1 N 0 1 N N N -1.832 15.711 41.293 7.189 0.127 -0.571 N1 MV7 56 MV7 C2 C2 C 0 1 N N N -0.933 15.219 42.335 8.003 0.753 0.474 C2 MV7 57 MV7 C3 C3 C 0 1 Y N N 0.355 15.966 42.218 9.442 0.801 0.028 C3 MV7 58 MV7 C4 C4 C 0 1 Y N N 1.196 15.703 41.149 9.913 1.895 -0.673 C4 MV7 59 MV7 C5 C5 C 0 1 Y N N 2.396 16.393 41.046 11.233 1.939 -1.081 C5 MV7 60 MV7 C8 C8 C 0 1 Y N N 0.695 16.915 43.197 10.293 -0.248 0.325 C8 MV7 61 MV7 C7 C7 C 0 1 Y N N 1.890 17.623 43.098 11.613 -0.204 -0.083 C7 MV7 62 MV7 C6 C6 C 0 1 Y N N 2.733 17.352 42.016 12.082 0.888 -0.789 C6 MV7 63 MV7 HN5 HN5 H 0 1 N N N -0.834 18.741 29.004 -3.686 -1.861 1.609 HN5 MV7 64 MV7 H38 H38 H 0 1 N N N 0.046 20.547 26.774 -5.739 -3.760 2.449 H38 MV7 65 MV7 H43 H43 H 0 1 N N N 0.447 19.615 24.744 -4.839 -5.850 3.076 H43 MV7 66 MV7 H44 H44 H 0 1 N N N 0.045 17.938 22.958 -2.870 -7.307 3.331 H44 MV7 67 MV7 H45 H45 H 0 1 N N N -1.514 16.051 23.389 -0.609 -6.333 3.329 H45 MV7 68 MV7 H42 H42 H 0 1 N N N -2.680 15.899 25.575 -0.316 -3.902 3.072 H42 MV7 69 MV7 H41 H41 H 0 1 N N N -2.283 17.581 27.329 -2.284 -2.445 2.810 H41 MV7 70 MV7 H39 H39 H 0 1 N N N -2.354 21.103 26.710 -6.082 -1.862 4.008 H39 MV7 71 MV7 H39A H39A H 0 0 N N N -2.685 19.893 27.996 -5.423 -3.279 4.861 H39A MV7 72 MV7 H39B H39B H 0 0 N N N -1.695 21.347 28.364 -4.358 -1.913 4.449 H39B MV7 73 MV7 H34 H34 H 0 1 N N N 3.400 17.831 29.194 -7.391 -0.205 -0.414 H34 MV7 74 MV7 H33 H33 H 0 1 N N N 6.848 16.266 28.728 -6.958 3.480 -4.575 H33 MV7 75 MV7 H33A H33A H 0 0 N N N 5.824 17.641 29.262 -6.584 5.004 -3.735 H33A MV7 76 MV7 H33B H33B H 0 0 N N N 6.958 16.864 30.418 -5.449 3.636 -3.644 H33B MV7 77 MV7 H32 H32 H 0 1 N N N 5.859 15.629 32.523 -8.910 0.536 -2.411 H32 MV7 78 MV7 H32A H32A H 0 0 N N N 5.126 17.211 32.954 -8.446 1.416 -3.887 H32A MV7 79 MV7 H32B H32B H 0 0 N N N 4.232 15.687 33.281 -7.549 -0.043 -3.402 H32B MV7 80 MV7 H30 H30 H 0 1 N N N 2.445 16.401 33.114 -4.586 2.218 -2.541 H30 MV7 81 MV7 H35 H35 H 0 1 N N N -0.338 18.884 31.013 -3.199 -0.575 0.399 H35 MV7 82 MV7 HN3 HN3 H 0 1 N N N -1.555 17.191 32.084 -1.519 0.015 -0.031 HN3 MV7 83 MV7 H20 H20 H 0 1 N N N -2.088 17.959 34.928 0.161 1.342 -2.016 H20 MV7 84 MV7 H21 H21 H 0 1 N N N -3.953 17.265 32.576 1.381 2.698 -0.383 H21 MV7 85 MV7 H21A H21A H 0 0 N N N -4.284 18.394 33.972 -0.345 3.126 -0.321 H21A MV7 86 MV7 H27 H27 H 0 1 N N N -2.320 20.706 30.561 0.379 1.742 3.872 H27 MV7 87 MV7 H25 H25 H 0 1 N N N 0.031 23.216 33.146 1.417 5.805 4.661 H25 MV7 88 MV7 H23 H23 H 0 1 N N N -2.338 20.048 34.799 0.950 4.471 0.634 H23 MV7 89 MV7 H19 H19 H 0 1 N N N -3.616 16.094 35.194 2.025 0.268 -0.783 H19 MV7 90 MV7 HO5 HO5 H 0 1 N N N -3.556 14.409 33.587 -0.043 -0.623 1.049 HO5 MV7 91 MV7 H18 H18 H 0 1 N N N -1.141 14.704 34.225 -0.346 -1.611 -1.180 H18 MV7 92 MV7 H18A H18A H 0 0 N N N -0.912 16.032 35.418 0.714 -1.018 -2.482 H18A MV7 93 MV7 H14 H14 H 0 1 N N N -3.036 13.913 35.953 1.703 -2.549 -0.037 H14 MV7 94 MV7 H15 H15 H 0 1 N N N -1.580 12.382 37.863 0.773 -4.593 -0.024 H15 MV7 95 MV7 H15A H15A H 0 0 N N N -2.099 11.715 36.299 -0.595 -3.833 -0.873 H15A MV7 96 MV7 H16 H16 H 0 1 N N N -0.129 10.543 36.078 -0.697 -6.258 -1.199 H16 MV7 97 MV7 H16A H16A H 0 0 N N N 0.829 12.032 36.338 -0.283 -5.479 -2.745 H16A MV7 98 MV7 H17 H17 H 0 1 N N N 0.931 11.641 39.933 0.381 -8.322 -1.949 H17 MV7 99 MV7 H17A H17A H 0 0 N N N 1.594 12.567 38.545 0.794 -7.544 -3.496 H17A MV7 100 MV7 H17B H17B H 0 0 N N N -0.125 12.774 39.023 2.078 -8.239 -2.478 H17B MV7 101 MV7 HN2 HN2 H 0 1 N N N -4.093 14.583 37.751 3.393 -0.664 -0.132 HN2 MV7 102 MV7 H9 H9 H 0 1 N N N -3.152 16.745 39.173 5.524 -1.398 -1.989 H9 MV7 103 MV7 H10 H10 H 0 1 N N N -4.285 15.108 41.172 5.694 0.852 -2.976 H10 MV7 104 MV7 H12 H12 H 0 1 N N N -6.280 16.655 41.054 2.839 -0.196 -3.212 H12 MV7 105 MV7 H12A H12A H 0 0 N N N -4.686 17.483 41.073 3.736 0.749 -4.424 H12A MV7 106 MV7 H12B H12B H 0 0 N N N -5.597 17.321 39.533 4.239 -0.915 -4.042 H12B MV7 107 MV7 H11 H11 H 0 1 N N N -6.459 14.367 40.568 4.744 2.109 -1.062 H11 MV7 108 MV7 H11A H11A H 0 0 N N N -5.916 14.399 38.856 3.901 2.517 -2.575 H11A MV7 109 MV7 H11B H11B H 0 0 N N N -5.043 13.388 40.058 3.140 1.416 -1.402 H11B MV7 110 MV7 HN1 HN1 H 0 1 N N N -2.010 16.695 41.274 7.606 -0.180 -1.392 HN1 MV7 111 MV7 H2 H2 H 0 1 N N N -1.378 15.388 43.327 7.645 1.767 0.654 H2 MV7 112 MV7 H2A H2A H 0 1 N N N -0.757 14.141 42.202 7.926 0.172 1.392 H2A MV7 113 MV7 H4 H4 H 0 1 N N N 0.921 14.970 40.405 9.250 2.717 -0.901 H4 MV7 114 MV7 H5 H5 H 0 1 N N N 3.068 16.194 40.224 11.601 2.794 -1.629 H5 MV7 115 MV7 H8 H8 H 0 1 N N N 0.029 17.096 44.027 9.926 -1.101 0.877 H8 MV7 116 MV7 H7 H7 H 0 1 N N N 2.159 18.362 43.838 12.277 -1.023 0.149 H7 MV7 117 MV7 H6 H6 H 0 1 N N N 3.664 17.892 41.924 13.113 0.922 -1.108 H6 MV7 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 MV7 O10 C37 DOUB N N 1 MV7 C37 N5 SING N N 2 MV7 C37 C36 SING N N 3 MV7 N5 C38 SING N N 4 MV7 C38 C40 SING N N 5 MV7 C38 C39 SING N N 6 MV7 C40 C43 DOUB Y N 7 MV7 C40 C41 SING Y N 8 MV7 C43 C44 SING Y N 9 MV7 C44 C45 DOUB Y N 10 MV7 C45 C42 SING Y N 11 MV7 C42 C41 DOUB Y N 12 MV7 C36 C34 DOUB Y N 13 MV7 C36 C35 SING Y N 14 MV7 C34 C31 SING Y N 15 MV7 C31 N4 SING N N 16 MV7 C31 C30 DOUB Y N 17 MV7 N4 S SING N N 18 MV7 N4 C32 SING N N 19 MV7 S O9 DOUB N N 20 MV7 S C33 SING N N 21 MV7 S O8 DOUB N N 22 MV7 C30 C29 SING Y N 23 MV7 C35 C29 DOUB Y N 24 MV7 C29 C28 SING N N 25 MV7 C28 O7 DOUB N N 26 MV7 C28 N3 SING N N 27 MV7 N3 C20 SING N N 28 MV7 C20 C21 SING N N 29 MV7 C20 C19 SING N N 30 MV7 C21 O6 SING N N 31 MV7 O6 C22 SING N N 32 MV7 C22 C27 DOUB Y N 33 MV7 C22 C23 SING Y N 34 MV7 C27 C26 SING Y N 35 MV7 C26 F2 SING N N 36 MV7 C26 C25 DOUB Y N 37 MV7 C25 C24 SING Y N 38 MV7 C24 F1 SING N N 39 MV7 C24 C23 DOUB Y N 40 MV7 C19 O5 SING N N 41 MV7 C19 C18 SING N N 42 MV7 C18 C14 SING N N 43 MV7 C14 O3 SING N N 44 MV7 C14 C13 SING N N 45 MV7 O3 C15 SING N N 46 MV7 C15 C16 SING N N 47 MV7 C16 O4 SING N N 48 MV7 O4 C17 SING N N 49 MV7 C13 O2 DOUB N N 50 MV7 C13 N2 SING N N 51 MV7 N2 C9 SING N N 52 MV7 C9 C10 SING N N 53 MV7 C9 C1 SING N N 54 MV7 C10 C12 SING N N 55 MV7 C10 C11 SING N N 56 MV7 C1 O1 DOUB N N 57 MV7 C1 N1 SING N N 58 MV7 N1 C2 SING N N 59 MV7 C2 C3 SING N N 60 MV7 C3 C4 DOUB Y N 61 MV7 C3 C8 SING Y N 62 MV7 C4 C5 SING Y N 63 MV7 C5 C6 DOUB Y N 64 MV7 C8 C7 DOUB Y N 65 MV7 C7 C6 SING Y N 66 MV7 N5 HN5 SING N N 67 MV7 C38 H38 SING N N 68 MV7 C43 H43 SING N N 69 MV7 C44 H44 SING N N 70 MV7 C45 H45 SING N N 71 MV7 C42 H42 SING N N 72 MV7 C41 H41 SING N N 73 MV7 C39 H39 SING N N 74 MV7 C39 H39A SING N N 75 MV7 C39 H39B SING N N 76 MV7 C34 H34 SING N N 77 MV7 C33 H33 SING N N 78 MV7 C33 H33A SING N N 79 MV7 C33 H33B SING N N 80 MV7 C32 H32 SING N N 81 MV7 C32 H32A SING N N 82 MV7 C32 H32B SING N N 83 MV7 C30 H30 SING N N 84 MV7 C35 H35 SING N N 85 MV7 N3 HN3 SING N N 86 MV7 C20 H20 SING N N 87 MV7 C21 H21 SING N N 88 MV7 C21 H21A SING N N 89 MV7 C27 H27 SING N N 90 MV7 C25 H25 SING N N 91 MV7 C23 H23 SING N N 92 MV7 C19 H19 SING N N 93 MV7 O5 HO5 SING N N 94 MV7 C18 H18 SING N N 95 MV7 C18 H18A SING N N 96 MV7 C14 H14 SING N N 97 MV7 C15 H15 SING N N 98 MV7 C15 H15A SING N N 99 MV7 C16 H16 SING N N 100 MV7 C16 H16A SING N N 101 MV7 C17 H17 SING N N 102 MV7 C17 H17A SING N N 103 MV7 C17 H17B SING N N 104 MV7 N2 HN2 SING N N 105 MV7 C9 H9 SING N N 106 MV7 C10 H10 SING N N 107 MV7 C12 H12 SING N N 108 MV7 C12 H12A SING N N 109 MV7 C12 H12B SING N N 110 MV7 C11 H11 SING N N 111 MV7 C11 H11A SING N N 112 MV7 C11 H11B SING N N 113 MV7 N1 HN1 SING N N 114 MV7 C2 H2 SING N N 115 MV7 C2 H2A SING N N 116 MV7 C4 H4 SING N N 117 MV7 C5 H5 SING N N 118 MV7 C8 H8 SING N N 119 MV7 C7 H7 SING N N 120 MV7 C6 H6 SING N N 121 # # 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 MV7 SMILES ACDLabs 12.01 "O=C(NCc1ccccc1)C(NC(=O)C(OCCOC)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)COc4cc(F)cc(F)c4)C(C)C" MV7 SMILES_CANONICAL CACTVS 3.370 "COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4" MV7 SMILES CACTVS 3.370 "COCCO[CH](C[CH](O)[CH](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[CH](C(C)C)C(=O)NCc4ccccc4" MV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](COc3cc(cc(c3)F)F)[C@H](C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc4ccccc4)OCCOC)O" MV7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)C(C(=O)NCc1ccccc1)NC(=O)C(CC(C(COc2cc(cc(c2)F)F)NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)c4ccccc4)O)OCCOC" MV7 InChI InChI 1.03 "InChI=1S/C45H55F2N5O10S/c1-28(2)41(45(57)48-26-30-13-9-7-10-14-30)51-44(56)40(61-18-17-60-5)25-39(53)38(27-62-37-23-34(46)22-35(47)24-37)50-43(55)33-19-32(20-36(21-33)52(4)63(6,58)59)42(54)49-29(3)31-15-11-8-12-16-31/h7-16,19-24,28-29,38-41,53H,17-18,25-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1" MV7 InChIKey InChI 1.03 RSTFVOGBJGGSOD-NDKACYJFSA-N # # 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 MV7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S,5R)-6-{[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino}-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (non-preferred name)" MV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N1-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-N3-[(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 MV7 "Create component" 2009-07-01 PDBJ MV7 "Modify aromatic_flag" 2011-06-04 RCSB MV7 "Modify descriptor" 2011-06-04 RCSB MV7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MV7 _pdbx_chem_comp_synonyms.name "N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##