data_E5P # _chem_comp.id E5P _chem_comp.name "(9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H50 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _chem_comp.pdbx_modified_date 2020-05-29 _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 650.849 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5P _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 5QCY _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 E5P C3 C1 C 0 1 N N S 31.160 5.731 14.392 -0.658 -2.514 -1.369 C3 E5P 1 E5P C5 C2 C 0 1 N N N 32.205 6.634 15.049 -1.260 -3.873 -1.725 C5 E5P 2 E5P C8 C3 C 0 1 N N R 31.574 7.971 15.469 -2.782 -3.880 -1.532 C8 E5P 3 E5P C10 C4 C 0 1 N N N 32.367 8.666 16.599 -3.124 -4.146 -0.079 C10 E5P 4 E5P C13 C5 C 0 1 N N N 31.848 10.039 17.020 -4.097 -3.164 0.549 C13 E5P 5 E5P C16 C6 C 0 1 N N N 30.397 10.050 17.511 -3.343 -2.085 1.333 C16 E5P 6 E5P C19 C7 C 0 1 N N N 30.029 8.965 18.553 -4.347 -1.189 2.064 C19 E5P 7 E5P C22 C8 C 0 1 N N N 28.478 8.918 18.773 -3.687 0.134 2.457 C22 E5P 8 E5P C26 C9 C 0 1 N N N 27.286 6.855 19.499 -2.030 1.471 1.380 C26 E5P 9 E5P C27 C10 C 0 1 Y N N 27.012 6.447 18.068 -1.051 1.507 0.274 C27 E5P 10 E5P C28 C11 C 0 1 Y N N 27.991 6.352 17.082 -1.001 0.505 -0.689 C28 E5P 11 E5P C30 C12 C 0 1 Y N N 27.672 5.859 15.822 -0.067 0.544 -1.714 C30 E5P 12 E5P C31 C13 C 0 1 Y N N 26.377 5.430 15.549 0.826 1.620 -1.794 C31 E5P 13 E5P C33 C14 C 0 1 Y N N 25.408 5.476 16.542 0.768 2.632 -0.846 C33 E5P 14 E5P C34 C15 C 0 1 Y N N 25.737 5.949 17.809 -0.166 2.588 0.195 C34 E5P 15 E5P C36 C16 C 0 1 Y N N 24.066 4.952 16.281 1.706 3.771 -0.938 C36 E5P 16 E5P C38 C17 C 0 1 Y N N 22.113 4.094 16.364 3.279 5.081 -1.615 C38 E5P 17 E5P C40 C18 C 0 1 Y N N 22.428 4.193 15.072 2.739 5.636 -0.515 C40 E5P 18 E5P C43 C19 C 0 1 N N N 28.737 5.843 14.795 0.026 -0.523 -2.720 C43 E5P 19 E5P C46 C20 C 0 1 N N R 28.275 8.289 21.282 -4.036 0.909 0.009 C46 E5P 20 E5P C48 C21 C 0 1 N N N 28.653 9.752 21.477 -3.693 2.189 -0.756 C48 E5P 21 E5P C52 C22 C 0 1 Y N N 29.282 7.311 21.887 -5.499 0.915 0.369 C52 E5P 22 E5P C53 C23 C 0 1 Y N N 29.444 7.234 23.265 -6.380 0.088 -0.305 C53 E5P 23 E5P C55 C24 C 0 1 Y N N 30.348 6.344 23.825 -7.722 0.094 0.025 C55 E5P 24 E5P C57 C25 C 0 1 Y N N 31.105 5.523 23.014 -8.184 0.925 1.028 C57 E5P 25 E5P C59 C26 C 0 1 Y N N 30.958 5.592 21.641 -7.304 1.752 1.701 C59 E5P 26 E5P C61 C27 C 0 1 Y N N 30.064 6.487 21.079 -5.960 1.742 1.375 C61 E5P 27 E5P C63 C28 C 0 1 N N N 31.396 8.876 14.252 -3.397 -2.607 -2.093 C63 E5P 28 E5P C67 C29 C 0 1 N N R 31.728 4.350 14.098 0.691 -2.746 -0.671 C67 E5P 29 E5P C71 C30 C 0 1 N N N 30.797 3.491 13.233 1.314 -1.398 -0.305 C71 E5P 30 E5P C76 C31 C 0 1 N N N 30.912 1.372 11.986 3.286 -0.337 0.618 C76 E5P 31 E5P C79 C32 C 0 1 Y N N 30.806 2.106 10.667 4.657 -0.598 1.186 C79 E5P 32 E5P C80 C33 C 0 1 Y N N 31.947 2.505 9.979 5.756 -0.637 0.349 C80 E5P 33 E5P C82 C34 C 0 1 Y N N 31.871 3.183 8.769 7.014 -0.877 0.871 C82 E5P 34 E5P C83 C35 C 0 1 Y N N 30.619 3.438 8.227 7.172 -1.078 2.229 C83 E5P 35 E5P C85 C36 C 0 1 Y N N 29.472 3.044 8.892 6.073 -1.038 3.066 C85 E5P 36 E5P C87 C37 C 0 1 Y N N 29.565 2.383 10.106 4.816 -0.793 2.546 C87 E5P 37 E5P C89 C38 C 0 1 N N N 33.143 3.605 8.010 8.212 -0.921 -0.042 C89 E5P 38 E5P C91 C39 C 0 1 N N N 33.635 4.952 8.404 9.212 0.159 0.376 C91 E5P 39 E5P C95 C40 C 0 1 N N N 34.243 2.590 8.130 8.877 -2.296 0.054 C95 E5P 40 E5P N1 N1 N 0 1 N N N 29.980 5.681 15.253 -0.427 -1.763 -2.598 N1 E5P 41 E5P N25 N2 N 0 1 N N N 28.017 7.959 19.843 -3.233 0.841 1.233 N25 E5P 42 E5P N37 N3 N 0 1 Y N N 23.165 4.559 17.127 2.627 3.934 -1.859 N37 E5P 43 E5P N74 N4 N 0 1 N N N 31.470 2.181 13.079 2.655 -1.613 0.254 N74 E5P 44 E5P O42 O1 O 0 1 Y N N 23.692 4.718 14.987 1.755 4.817 -0.094 O42 E5P 45 E5P O44 O2 O 0 1 N N N 28.474 5.938 13.600 0.580 -0.236 -3.784 O44 E5P 46 E5P O45 O3 O 0 1 N N N 26.902 6.110 20.368 -1.719 1.954 2.458 O45 E5P 47 E5P O69 O4 O 0 1 N N N 32.984 4.502 13.437 0.487 -3.514 0.517 O69 E5P 48 E5P H1 H1 H 0 1 N N N 30.876 6.190 13.433 -1.306 -1.978 -0.685 H1 E5P 49 E5P H2 H2 H 0 1 N N N 32.611 6.130 15.939 -1.036 -4.096 -2.770 H2 E5P 50 E5P H3 H3 H 0 1 N N N 33.018 6.826 14.334 -0.810 -4.644 -1.099 H3 E5P 51 E5P H4 H4 H 0 1 N N N 30.571 7.750 15.864 -3.176 -4.730 -2.125 H4 E5P 52 E5P H5 H5 H 0 1 N N N 32.344 8.010 17.482 -3.548 -5.162 0.005 H5 E5P 53 E5P H6 H6 H 0 1 N N N 33.406 8.787 16.259 -2.199 -4.158 0.514 H6 E5P 54 E5P H7 H7 H 0 1 N N N 32.488 10.413 17.833 -4.803 -2.726 -0.136 H7 E5P 55 E5P H8 H8 H 0 1 N N N 31.922 10.714 16.155 -4.710 -3.725 1.287 H8 E5P 56 E5P H9 H9 H 0 1 N N N 30.202 11.033 17.964 -2.682 -2.565 2.057 H9 E5P 57 E5P H10 H10 H 0 1 N N N 29.744 9.913 16.637 -2.744 -1.491 0.648 H10 E5P 58 E5P H11 H11 H 0 1 N N N 30.373 7.985 18.192 -5.218 -1.009 1.439 H11 E5P 59 E5P H12 H12 H 0 1 N N N 30.523 9.198 19.508 -4.674 -1.704 2.977 H12 E5P 60 E5P H13 H13 H 0 1 N N N 28.142 9.928 19.051 -4.398 0.759 3.000 H13 E5P 61 E5P H14 H14 H 0 1 N N N 28.007 8.623 17.824 -2.825 -0.062 3.103 H14 E5P 62 E5P H15 H15 H 0 1 N N N 29.003 6.663 17.297 -1.702 -0.316 -0.641 H15 E5P 63 E5P H16 H16 H 0 1 N N N 26.126 5.062 14.565 1.558 1.657 -2.589 H16 E5P 64 E5P H17 H17 H 0 1 N N N 24.999 5.930 18.597 -0.205 3.379 0.929 H17 E5P 65 E5P H18 H18 H 0 1 N N N 21.181 3.710 16.752 4.091 5.487 -2.200 H18 E5P 66 E5P H19 H19 H 0 1 N N N 21.799 3.910 14.241 3.039 6.566 -0.054 H19 E5P 67 E5P H20 H20 H 0 1 N N N 27.328 8.135 21.820 -3.819 0.043 -0.616 H20 E5P 68 E5P H21 H21 H 0 1 N N N 28.832 9.946 22.545 -3.767 3.044 -0.084 H21 E5P 69 E5P H22 H22 H 0 1 N N N 29.567 9.974 20.906 -2.678 2.119 -1.145 H22 E5P 70 E5P H23 H23 H 0 1 N N N 27.833 10.393 21.121 -4.392 2.315 -1.583 H23 E5P 71 E5P H24 H24 H 0 1 N N N 28.859 7.875 23.908 -6.019 -0.561 -1.088 H24 E5P 72 E5P H25 H25 H 0 1 N N N 30.460 6.293 24.898 -8.410 -0.552 -0.501 H25 E5P 73 E5P H26 H26 H 0 1 N N N 31.809 4.830 23.450 -9.233 0.930 1.285 H26 E5P 74 E5P H27 H27 H 0 1 N N N 31.543 4.945 21.004 -7.665 2.401 2.484 H27 E5P 75 E5P H28 H28 H 0 1 N N N 29.971 6.547 20.005 -5.273 2.388 1.901 H28 E5P 76 E5P H29 H29 H 0 1 N N N 30.944 9.829 14.566 -3.082 -2.476 -3.128 H29 E5P 77 E5P H30 H30 H 0 1 N N N 32.377 9.069 13.792 -4.484 -2.679 -2.050 H30 E5P 78 E5P H31 H31 H 0 1 N N N 30.739 8.382 13.521 -3.066 -1.753 -1.502 H31 E5P 79 E5P H32 H32 H 0 1 N N N 31.879 3.830 15.056 1.360 -3.285 -1.342 H32 E5P 80 E5P H33 H33 H 0 1 N N N 30.648 3.961 12.250 1.388 -0.777 -1.198 H33 E5P 81 E5P H34 H34 H 0 1 N N N 29.824 3.364 13.730 0.689 -0.897 0.435 H34 E5P 82 E5P H35 H35 H 0 1 N N N 29.905 1.042 12.280 2.674 0.170 1.364 H35 E5P 83 E5P H36 H36 H 0 1 N N N 31.558 0.493 11.842 3.374 0.290 -0.269 H36 E5P 84 E5P H37 H37 H 0 1 N N N 32.918 2.282 10.397 5.632 -0.481 -0.712 H37 E5P 85 E5P H38 H38 H 0 1 N N N 30.540 3.948 7.278 8.155 -1.266 2.636 H38 E5P 86 E5P H39 H39 H 0 1 N N N 28.502 3.252 8.464 6.197 -1.195 4.128 H39 E5P 87 E5P H40 H40 H 0 1 N N N 28.665 2.080 10.621 3.957 -0.762 3.200 H40 E5P 88 E5P H41 H41 H 0 1 N N N 32.870 3.658 6.946 7.893 -0.743 -1.069 H41 E5P 89 E5P H42 H42 H 0 1 N N N 32.818 5.683 8.311 10.078 0.128 -0.284 H42 E5P 90 E5P H43 H43 H 0 1 N N N 33.985 4.924 9.447 8.738 1.139 0.308 H43 E5P 91 E5P H44 H44 H 0 1 N N N 34.466 5.245 7.746 9.530 -0.019 1.403 H44 E5P 92 E5P H45 H45 H 0 1 N N N 33.863 1.601 7.835 8.165 -3.065 -0.244 H45 E5P 93 E5P H46 H46 H 0 1 N N N 35.077 2.874 7.471 9.743 -2.327 -0.606 H46 E5P 94 E5P H47 H47 H 0 1 N N N 34.595 2.552 9.171 9.196 -2.474 1.081 H47 E5P 95 E5P H48 H48 H 0 1 N N N 30.110 5.518 16.231 -0.625 -2.238 -3.436 H48 E5P 96 E5P H49 H49 H 0 1 N N N 31.374 1.671 13.934 3.235 -2.133 -0.388 H49 E5P 97 E5P H51 H51 H 0 1 N N N 33.562 5.034 13.972 -0.100 -3.095 1.161 H51 E5P 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 E5P C89 C95 SING N N 1 E5P C89 C91 SING N N 2 E5P C89 C82 SING N N 3 E5P C83 C82 DOUB Y N 4 E5P C83 C85 SING Y N 5 E5P C82 C80 SING Y N 6 E5P C85 C87 DOUB Y N 7 E5P C80 C79 DOUB Y N 8 E5P C87 C79 SING Y N 9 E5P C79 C76 SING N N 10 E5P C76 N74 SING N N 11 E5P N74 C71 SING N N 12 E5P C71 C67 SING N N 13 E5P O69 C67 SING N N 14 E5P O44 C43 DOUB N N 15 E5P C67 C3 SING N N 16 E5P C63 C8 SING N N 17 E5P C3 C5 SING N N 18 E5P C3 N1 SING N N 19 E5P C43 N1 SING N N 20 E5P C43 C30 SING N N 21 E5P O42 C40 SING Y N 22 E5P O42 C36 SING Y N 23 E5P C5 C8 SING N N 24 E5P C40 C38 DOUB Y N 25 E5P C8 C10 SING N N 26 E5P C31 C30 DOUB Y N 27 E5P C31 C33 SING Y N 28 E5P C30 C28 SING Y N 29 E5P C36 C33 SING N N 30 E5P C36 N37 DOUB Y N 31 E5P C38 N37 SING Y N 32 E5P C33 C34 DOUB Y N 33 E5P C10 C13 SING N N 34 E5P C13 C16 SING N N 35 E5P C28 C27 DOUB Y N 36 E5P C16 C19 SING N N 37 E5P C34 C27 SING Y N 38 E5P C27 C26 SING N N 39 E5P C19 C22 SING N N 40 E5P C22 N25 SING N N 41 E5P C26 N25 SING N N 42 E5P C26 O45 DOUB N N 43 E5P N25 C46 SING N N 44 E5P C61 C59 DOUB Y N 45 E5P C61 C52 SING Y N 46 E5P C46 C48 SING N N 47 E5P C46 C52 SING N N 48 E5P C59 C57 SING Y N 49 E5P C52 C53 DOUB Y N 50 E5P C57 C55 DOUB Y N 51 E5P C53 C55 SING Y N 52 E5P C3 H1 SING N N 53 E5P C5 H2 SING N N 54 E5P C5 H3 SING N N 55 E5P C8 H4 SING N N 56 E5P C10 H5 SING N N 57 E5P C10 H6 SING N N 58 E5P C13 H7 SING N N 59 E5P C13 H8 SING N N 60 E5P C16 H9 SING N N 61 E5P C16 H10 SING N N 62 E5P C19 H11 SING N N 63 E5P C19 H12 SING N N 64 E5P C22 H13 SING N N 65 E5P C22 H14 SING N N 66 E5P C28 H15 SING N N 67 E5P C31 H16 SING N N 68 E5P C34 H17 SING N N 69 E5P C38 H18 SING N N 70 E5P C40 H19 SING N N 71 E5P C46 H20 SING N N 72 E5P C48 H21 SING N N 73 E5P C48 H22 SING N N 74 E5P C48 H23 SING N N 75 E5P C53 H24 SING N N 76 E5P C55 H25 SING N N 77 E5P C57 H26 SING N N 78 E5P C59 H27 SING N N 79 E5P C61 H28 SING N N 80 E5P C63 H29 SING N N 81 E5P C63 H30 SING N N 82 E5P C63 H31 SING N N 83 E5P C67 H32 SING N N 84 E5P C71 H33 SING N N 85 E5P C71 H34 SING N N 86 E5P C76 H35 SING N N 87 E5P C76 H36 SING N N 88 E5P C80 H37 SING N N 89 E5P C83 H38 SING N N 90 E5P C85 H39 SING N N 91 E5P C87 H40 SING N N 92 E5P C89 H41 SING N N 93 E5P C91 H42 SING N N 94 E5P C91 H43 SING N N 95 E5P C91 H44 SING N N 96 E5P C95 H45 SING N N 97 E5P C95 H46 SING N N 98 E5P C95 H47 SING N N 99 E5P N1 H48 SING N N 100 E5P N74 H49 SING N N 101 E5P O69 H51 SING N N 102 # # 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 E5P SMILES ACDLabs 12.01 "C3(CC(CCCCCN(C(=O)c1cc(cc(c1)c2ncco2)C(N3)=O)C(C)c4ccccc4)C)C(CNCc5cc(ccc5)C(C)C)O" E5P InChI InChI 1.03 "InChI=1S/C40H50N4O4/c1-27(2)32-16-11-13-30(21-32)25-41-26-37(45)36-20-28(3)12-7-6-10-18-44(29(4)31-14-8-5-9-15-31)40(47)35-23-33(38(46)43-36)22-34(24-35)39-42-17-19-48-39/h5,8-9,11,13-17,19,21-24,27-29,36-37,41,45H,6-7,10,12,18,20,25-26H2,1-4H3,(H,43,46)/t28-,29-,36+,37-/m1/s1" E5P InChIKey InChI 1.03 WTVYZBOJEASHJM-PMKGPLEQSA-N E5P SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O)CNCc5cccc(c5)C(C)C" E5P SMILES CACTVS 3.385 "C[CH]1CCCCCN([CH](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[CH](C1)[CH](O)CNCc5cccc(c5)C(C)C" E5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCCCCN(C(=O)c2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)c4ncco4)[C@H](C)c5ccccc5" E5P SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCCN(C(=O)c2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)c4ncco4)C(C)c5ccccc5" # # 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 E5P "SYSTEMATIC NAME" ACDLabs 12.01 "(9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione" E5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(9~{R},11~{S})-9-methyl-16-(1,3-oxazol-2-yl)-11-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3-[(1~{R})-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5P "Create component" 2017-12-04 RCSB E5P "Initial release" 2020-06-03 RCSB ##