data_6EF # _chem_comp.id 6EF _chem_comp.name "N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H42 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-22 _chem_comp.pdbx_modified_date 2016-05-13 _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 650.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EF _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 5IVS _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 6EF C2 C1 C 0 1 N N N -24.709 15.935 -4.215 -3.366 -3.158 -0.407 C2 6EF 1 6EF C5 C2 C 0 1 N N N -26.893 15.091 -4.299 -3.785 -4.790 -2.096 C5 6EF 2 6EF C7 C3 C 0 1 Y N N -22.607 16.843 -1.495 -1.099 -1.388 -0.375 C7 6EF 3 6EF C9 C4 C 0 1 Y N N -19.449 17.721 -2.064 -1.242 -3.588 1.760 C9 6EF 4 6EF C10 C5 C 0 1 Y N N -18.540 18.743 -1.911 -0.652 -4.562 2.545 C10 6EF 5 6EF C11 C6 C 0 1 Y N N -18.888 20.024 -2.284 0.296 -4.209 3.488 C11 6EF 6 6EF C12 C7 C 0 1 Y N N -20.145 20.277 -2.793 0.652 -2.883 3.646 C12 6EF 7 6EF C13 C8 C 0 1 Y N N -21.048 19.244 -2.938 0.063 -1.910 2.861 C13 6EF 8 6EF C15 C9 C 0 1 Y N N -24.558 17.708 -0.372 -0.904 -0.540 -2.606 C15 6EF 9 6EF C18 C10 C 0 1 Y N N -22.346 16.024 -0.412 -0.507 -2.572 -0.773 C18 6EF 10 6EF C20 C11 C 0 1 Y N N -19.319 17.381 -7.569 -4.188 3.137 -0.438 C20 6EF 11 6EF C21 C12 C 0 1 Y N N -18.492 17.013 -8.610 -4.880 3.975 -1.290 C21 6EF 12 6EF C22 C13 C 0 1 Y N N -18.677 15.820 -9.260 -5.891 3.470 -2.089 C22 6EF 13 6EF C C14 C 0 1 N N N -21.352 16.059 -5.019 -3.688 -0.376 0.176 C 6EF 14 6EF N N1 N 0 1 N N N -23.387 15.607 -3.977 -3.451 -2.694 0.856 N 6EF 15 6EF O O1 O 0 1 N N N -20.760 15.005 -4.851 -4.102 -0.796 -0.884 O 6EF 16 6EF C1 C15 C 0 1 N N S -22.336 16.615 -4.026 -3.046 -1.319 1.160 C1 6EF 17 6EF O3 O2 O 0 1 N N N -25.513 14.830 -4.065 -3.798 -4.399 -0.698 O3 6EF 18 6EF O4 O3 O 0 1 N N N -25.100 17.054 -4.502 -2.905 -2.454 -1.283 O4 6EF 19 6EF C6 C16 C 0 1 N N N -21.654 16.791 -2.670 -1.523 -1.202 1.059 C6 6EF 20 6EF C8 C17 C 0 1 Y N N -20.702 17.952 -2.578 -0.880 -2.263 1.914 C8 6EF 21 6EF C14 C18 C 0 1 Y N N -23.709 17.688 -1.464 -1.298 -0.372 -1.292 C14 6EF 22 6EF C16 C19 C 0 1 Y N N -24.293 16.875 0.696 -0.312 -1.724 -3.004 C16 6EF 23 6EF C17 C20 C 0 1 Y N N -23.190 16.038 0.678 -0.113 -2.740 -2.087 C17 6EF 24 6EF C19 C21 C 0 1 Y N N -20.344 16.517 -7.192 -4.507 1.786 -0.384 C19 6EF 25 6EF C23 C22 C 0 1 Y N N -19.685 14.961 -8.879 -6.210 2.126 -2.037 C23 6EF 26 6EF C24 C23 C 0 1 Y N N -20.522 15.303 -7.843 -5.525 1.284 -1.184 C24 6EF 27 6EF C25 C24 C 0 1 N N N -15.026 19.562 -6.586 0.521 3.706 2.681 C25 6EF 28 6EF C26 C25 C 0 1 N N S -14.235 19.444 -5.287 1.862 3.621 1.947 C26 6EF 29 6EF N27 N2 N 0 1 N N N -14.724 18.263 -4.517 1.796 4.433 0.723 N27 6EF 30 6EF C28 C26 C 0 1 N N N -16.220 18.146 -4.432 0.712 3.968 -0.153 C28 6EF 31 6EF C29 C27 C 0 1 N N R -16.820 18.288 -5.810 -0.618 4.049 0.602 C29 6EF 32 6EF O30 O4 O 0 1 N N N -16.446 19.572 -6.342 -0.525 3.279 1.804 O30 6EF 33 6EF C31 C28 C 0 1 N N N -18.318 18.310 -5.608 -1.739 3.491 -0.277 C31 6EF 34 6EF N32 N3 N 0 1 N N N -21.218 16.859 -6.131 -3.803 0.933 0.473 N32 6EF 35 6EF C33 C29 C 0 1 N N N -19.031 18.697 -6.888 -3.083 3.686 0.427 C33 6EF 36 6EF C34 C30 C 0 1 N N N -14.440 20.655 -4.417 2.152 2.165 1.579 C34 6EF 37 6EF O35 O5 O 0 1 N N N -13.620 21.601 -5.063 3.475 2.069 0.989 O35 6EF 38 6EF C36 C31 C 0 1 N N N -14.148 22.815 -5.243 3.887 0.846 0.607 C36 6EF 39 6EF N37 N4 N 0 1 N N N -13.251 23.610 -5.893 5.105 0.688 0.052 N37 6EF 40 6EF O38 O6 O 0 1 N N N -15.254 23.156 -4.847 3.161 -0.116 0.762 O38 6EF 41 6EF C39 C32 C 0 1 N N N -12.280 24.383 -5.158 5.554 -0.644 -0.364 C39 6EF 42 6EF C40 C33 C 0 1 Y N N -12.501 24.462 -3.686 6.939 -0.547 -0.949 C40 6EF 43 6EF C41 C34 C 0 1 Y N N -13.600 23.929 -3.038 8.045 -0.684 -0.131 C41 6EF 44 6EF C42 C35 C 0 1 Y N N -13.785 24.001 -1.682 9.316 -0.595 -0.667 C42 6EF 45 6EF C43 C36 C 0 1 Y N N -12.837 24.655 -0.942 9.481 -0.371 -2.022 C43 6EF 46 6EF C44 C37 C 0 1 Y N N -11.740 25.192 -1.575 8.375 -0.235 -2.839 C44 6EF 47 6EF C45 C38 C 0 1 Y N N -11.548 25.100 -2.932 7.104 -0.328 -2.303 C45 6EF 48 6EF H1 H1 H 0 1 N N N -27.470 14.165 -4.161 -4.238 -5.776 -2.202 H1 6EF 49 6EF H2 H2 H 0 1 N N N -27.247 15.853 -3.589 -4.352 -4.066 -2.681 H2 6EF 50 6EF H3 H3 H 0 1 N N N -27.028 15.457 -5.328 -2.757 -4.822 -2.455 H3 6EF 51 6EF H4 H4 H 0 1 N N N -19.172 16.718 -1.774 -1.982 -3.864 1.023 H4 6EF 52 6EF H5 H5 H 0 1 N N N -17.561 18.543 -1.502 -0.931 -5.597 2.421 H5 6EF 53 6EF H6 H6 H 0 1 N N N -18.176 20.829 -2.178 0.756 -4.969 4.101 H6 6EF 54 6EF H7 H7 H 0 1 N N N -20.422 21.282 -3.077 1.392 -2.607 4.383 H7 6EF 55 6EF H8 H8 H 0 1 N N N -22.032 19.444 -3.335 0.342 -0.874 2.985 H8 6EF 56 6EF H9 H9 H 0 1 N N N -25.415 18.365 -0.355 -1.060 0.253 -3.322 H9 6EF 57 6EF H10 H10 H 0 1 N N N -21.483 15.375 -0.420 -0.351 -3.365 -0.057 H10 6EF 58 6EF H11 H11 H 0 1 N N N -17.692 17.671 -8.916 -4.633 5.025 -1.332 H11 6EF 59 6EF H12 H12 H 0 1 N N N -18.026 15.551 -10.079 -6.431 4.128 -2.753 H12 6EF 60 6EF H13 H13 H 0 1 N N N -23.147 14.659 -3.767 -3.780 -3.270 1.563 H13 6EF 61 6EF H14 H14 H 0 1 N N N -22.730 17.580 -4.377 -3.364 -1.061 2.170 H14 6EF 62 6EF H15 H15 H 0 1 N N N -21.044 15.887 -2.523 -1.211 -0.217 1.406 H15 6EF 63 6EF H16 H16 H 0 1 N N N -23.906 18.338 -2.304 -1.761 0.553 -0.981 H16 6EF 64 6EF H17 H17 H 0 1 N N N -24.951 16.876 1.552 -0.005 -1.856 -4.031 H17 6EF 65 6EF H18 H18 H 0 1 N N N -22.990 15.394 1.521 0.351 -3.664 -2.398 H18 6EF 66 6EF H19 H19 H 0 1 N N N -19.817 14.021 -9.393 -7.000 1.736 -2.662 H19 6EF 67 6EF H20 H20 H 0 1 N N N -21.312 14.633 -7.538 -5.775 0.234 -1.144 H20 6EF 68 6EF H21 H21 H 0 1 N N N -14.781 18.707 -7.233 0.545 3.060 3.559 H21 6EF 69 6EF H22 H22 H 0 1 N N N -14.744 20.497 -7.092 0.340 4.735 2.991 H22 6EF 70 6EF H23 H23 H 0 1 N N N -13.166 19.327 -5.517 2.655 3.999 2.593 H23 6EF 71 6EF H24 H24 H 0 1 N N N -14.371 17.437 -4.956 1.688 5.412 0.944 H24 6EF 72 6EF H26 H26 H 0 1 N N N -16.612 18.939 -3.779 0.665 4.600 -1.041 H26 6EF 73 6EF H27 H27 H 0 1 N N N -16.487 17.163 -4.016 0.900 2.937 -0.450 H27 6EF 74 6EF H28 H28 H 0 1 N N N -16.517 17.458 -6.465 -0.832 5.089 0.850 H28 6EF 75 6EF H29 H29 H 0 1 N N N -18.565 19.040 -4.823 -1.749 4.018 -1.231 H29 6EF 76 6EF H30 H30 H 0 1 N N N -18.654 17.310 -5.297 -1.570 2.429 -0.450 H30 6EF 77 6EF H31 H31 H 0 1 N N N -21.751 17.703 -6.191 -3.398 1.284 1.281 H31 6EF 78 6EF H32 H32 H 0 1 N N N -18.386 19.328 -7.517 -3.252 4.749 0.601 H32 6EF 79 6EF H33 H33 H 0 1 N N N -19.965 19.233 -6.666 -3.073 3.159 1.382 H33 6EF 80 6EF H34 H34 H 0 1 N N N -15.493 20.973 -4.411 2.109 1.548 2.476 H34 6EF 81 6EF H35 H35 H 0 1 N N N -14.106 20.471 -3.385 1.409 1.816 0.862 H35 6EF 82 6EF H36 H36 H 0 1 N N N -11.291 23.934 -5.328 5.569 -1.308 0.500 H36 6EF 83 6EF H37 H37 H 0 1 N N N -14.352 23.430 -3.631 7.917 -0.859 0.927 H37 6EF 84 6EF H38 H38 H 0 1 N N N -14.650 23.556 -1.213 10.181 -0.701 -0.029 H38 6EF 85 6EF H39 H39 H 0 1 N N N -12.949 24.748 0.128 10.474 -0.301 -2.441 H39 6EF 86 6EF H40 H40 H 0 1 N N N -11.000 25.707 -0.981 8.503 -0.059 -3.897 H40 6EF 87 6EF H41 H41 H 0 1 N N N -10.667 25.520 -3.395 6.240 -0.226 -2.943 H41 6EF 88 6EF H25 H25 H 0 1 N N N -13.267 23.658 -6.892 5.685 1.455 -0.072 H25 6EF 89 6EF H42 H42 H 0 1 N N N -12.291 25.408 -5.557 4.869 -1.039 -1.114 H42 6EF 90 # 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 6EF C22 C23 DOUB Y N 1 6EF C22 C21 SING Y N 2 6EF C23 C24 SING Y N 3 6EF C21 C20 DOUB Y N 4 6EF C24 C19 DOUB Y N 5 6EF C20 C19 SING Y N 6 6EF C20 C33 SING N N 7 6EF C19 N32 SING N N 8 6EF C33 C31 SING N N 9 6EF C25 O30 SING N N 10 6EF C25 C26 SING N N 11 6EF O30 C29 SING N N 12 6EF N32 C SING N N 13 6EF N37 C36 SING N N 14 6EF N37 C39 SING N N 15 6EF C29 C31 SING N N 16 6EF C29 C28 SING N N 17 6EF C26 N27 SING N N 18 6EF C26 C34 SING N N 19 6EF C36 O35 SING N N 20 6EF C36 O38 DOUB N N 21 6EF C39 C40 SING N N 22 6EF O35 C34 SING N N 23 6EF C O DOUB N N 24 6EF C C1 SING N N 25 6EF N27 C28 SING N N 26 6EF O4 C2 DOUB N N 27 6EF C5 O3 SING N N 28 6EF C2 O3 SING N N 29 6EF C2 N SING N N 30 6EF C1 N SING N N 31 6EF C1 C6 SING N N 32 6EF C40 C41 DOUB Y N 33 6EF C40 C45 SING Y N 34 6EF C41 C42 SING Y N 35 6EF C13 C12 DOUB Y N 36 6EF C13 C8 SING Y N 37 6EF C45 C44 DOUB Y N 38 6EF C12 C11 SING Y N 39 6EF C6 C8 SING N N 40 6EF C6 C7 SING N N 41 6EF C8 C9 DOUB Y N 42 6EF C11 C10 DOUB Y N 43 6EF C9 C10 SING Y N 44 6EF C42 C43 DOUB Y N 45 6EF C44 C43 SING Y N 46 6EF C7 C14 DOUB Y N 47 6EF C7 C18 SING Y N 48 6EF C14 C15 SING Y N 49 6EF C18 C17 DOUB Y N 50 6EF C15 C16 DOUB Y N 51 6EF C17 C16 SING Y N 52 6EF C5 H1 SING N N 53 6EF C5 H2 SING N N 54 6EF C5 H3 SING N N 55 6EF C9 H4 SING N N 56 6EF C10 H5 SING N N 57 6EF C11 H6 SING N N 58 6EF C12 H7 SING N N 59 6EF C13 H8 SING N N 60 6EF C15 H9 SING N N 61 6EF C18 H10 SING N N 62 6EF C21 H11 SING N N 63 6EF C22 H12 SING N N 64 6EF N H13 SING N N 65 6EF C1 H14 SING N N 66 6EF C6 H15 SING N N 67 6EF C14 H16 SING N N 68 6EF C16 H17 SING N N 69 6EF C17 H18 SING N N 70 6EF C23 H19 SING N N 71 6EF C24 H20 SING N N 72 6EF C25 H21 SING N N 73 6EF C25 H22 SING N N 74 6EF C26 H23 SING N N 75 6EF N27 H24 SING N N 76 6EF C28 H26 SING N N 77 6EF C28 H27 SING N N 78 6EF C29 H28 SING N N 79 6EF C31 H29 SING N N 80 6EF C31 H30 SING N N 81 6EF N32 H31 SING N N 82 6EF C33 H32 SING N N 83 6EF C33 H33 SING N N 84 6EF C34 H34 SING N N 85 6EF C34 H35 SING N N 86 6EF C39 H36 SING N N 87 6EF C41 H37 SING N N 88 6EF C42 H38 SING N N 89 6EF C43 H39 SING N N 90 6EF C44 H40 SING N N 91 6EF C45 H41 SING N N 92 6EF N37 H25 SING N N 93 6EF C39 H42 SING N N 94 # 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 6EF SMILES ACDLabs 12.01 "C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O" 6EF InChI InChI 1.03 "InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1" 6EF InChIKey InChI 1.03 MYPZZBCHYVILMP-UKAHRKLESA-N 6EF SMILES_CANONICAL CACTVS 3.385 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5" 6EF SMILES CACTVS 3.385 "COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH]4CN[CH](CO4)COC(=O)NCc5ccccc5" 6EF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCc5ccccc5" 6EF SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC4CNC(CO4)COC(=O)NCc5ccccc5" # 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 6EF "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" 6EF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "methyl ~{N}-[(2~{S})-1-oxidanylidene-3,3-diphenyl-1-[[2-[2-[(2~{R},5~{S})-5-[(phenylmethyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]amino]propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EF "Create component" 2016-03-22 RCSB 6EF "Initial release" 2016-05-18 RCSB #