data_3EM # _chem_comp.id 3EM _chem_comp.name "N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H51 N5 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-01 _chem_comp.pdbx_modified_date 2015-03-20 _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 797.959 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EM _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 4U7Q _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 3EM C4 C1 C 0 1 Y N N -17.333 -1.507 -2.779 -9.825 -2.623 -4.323 C4 3EM 1 3EM C6 C2 C 0 1 N N N -16.848 -0.123 -6.444 -8.846 -1.126 -0.797 C6 3EM 2 3EM C15 C3 C 0 1 N N S -18.470 2.132 -11.957 -2.474 2.752 -0.056 C15 3EM 3 3EM C21 C4 C 0 1 N N N -17.857 3.219 -16.915 2.900 -0.042 -0.263 C21 3EM 4 3EM C1 C5 C 0 1 Y N N -18.234 -0.064 -4.300 -9.344 -3.164 -2.219 C1 3EM 5 3EM C2 C6 C 0 1 Y N N -17.215 -0.534 -5.015 -9.213 -1.843 -2.070 C2 3EM 6 3EM N11 N1 N 0 1 N N N -18.636 -0.829 -9.378 -5.576 -0.207 0.506 N11 3EM 7 3EM C12 C7 C 0 1 N N S -18.598 -0.642 -10.835 -5.037 0.470 1.688 C12 3EM 8 3EM C14 C8 C 0 1 N N N -19.574 1.639 -11.034 -3.821 2.078 0.211 C14 3EM 9 3EM C18 C9 C 0 1 N N N -17.685 1.167 -14.104 -0.419 1.451 0.080 C18 3EM 10 3EM C19 C10 C 0 1 N N S -18.017 1.019 -15.620 0.509 0.387 -0.447 C19 3EM 11 3EM CF5 C11 C 0 1 N N N -15.684 12.356 -18.432 12.080 -1.578 -3.245 CF5 3EM 12 3EM CF4 C12 C 0 1 N N N -16.217 12.203 -19.845 11.736 -2.694 -2.256 CF4 3EM 13 3EM NF1 N2 N 0 1 N N N -17.455 11.384 -19.864 11.540 -2.120 -0.922 NF1 3EM 14 3EM CF2 C13 C 0 1 N N N -18.463 11.888 -18.915 12.676 -1.992 -0.005 CF2 3EM 15 3EM CF3 C14 C 0 1 N N N -19.636 12.282 -19.786 13.347 -0.632 -0.212 CF3 3EM 16 3EM CE2 C15 C 0 1 Y N N -17.205 10.102 -19.543 10.275 -1.696 -0.525 CE2 3EM 17 3EM CE1 C16 C 0 1 Y N N -15.918 9.630 -19.317 10.097 -1.148 0.737 CE1 3EM 18 3EM CE3 C17 C 0 1 Y N N -18.254 9.209 -19.436 9.197 -1.821 -1.402 CE3 3EM 19 3EM CE4 C18 C 0 1 Y N N -18.005 7.886 -19.049 7.951 -1.409 -1.028 CE4 3EM 20 3EM CD7 C19 C 0 1 Y N N -16.715 7.411 -18.826 7.753 -0.859 0.244 CD7 3EM 21 3EM CD6 C20 C 0 1 Y N N -15.672 8.313 -18.974 8.838 -0.726 1.132 CD6 3EM 22 3EM OD5 O1 O 0 1 N N N -14.393 7.919 -18.804 8.642 -0.189 2.356 OD5 3EM 23 3EM CD4 C21 C 0 1 N N N -14.117 6.632 -18.480 7.429 0.225 2.753 CD4 3EM 24 3EM OD4 O2 O 0 1 N N N -12.946 6.290 -18.301 7.301 0.703 3.866 OD4 3EM 25 3EM CD3 C22 C 0 1 N N N -15.155 5.704 -18.295 6.300 0.122 1.916 CD3 3EM 26 3EM CD2 C23 C 0 1 N N N -16.483 6.086 -18.447 6.427 -0.409 0.672 CD2 3EM 27 3EM CD1 C24 C 0 1 N N N -17.546 5.190 -18.272 5.237 -0.526 -0.245 CD1 3EM 28 3EM OD1 O3 O 0 1 N N N -16.996 4.133 -17.458 4.057 -0.010 0.425 OD1 3EM 29 3EM O76 O4 O 0 1 N N N -19.059 3.452 -16.901 2.877 -0.489 -1.393 O76 3EM 30 3EM N20 N3 N 0 1 N N N -17.316 2.109 -16.338 1.768 0.421 0.301 N20 3EM 31 3EM C62 C25 C 0 1 N N N -17.495 -0.336 -16.132 -0.145 -0.987 -0.282 C62 3EM 32 3EM C68 C26 C 0 1 N N N -17.959 -0.592 -17.586 -1.395 -1.066 -1.161 C68 3EM 33 3EM C64 C27 C 0 1 N N N -17.921 -1.484 -15.212 0.844 -2.076 -0.702 C64 3EM 34 3EM O61 O5 O 0 1 N N N -16.616 0.730 -13.619 -0.160 2.021 1.118 O61 3EM 35 3EM N58 N4 N 0 1 N N N -18.624 1.815 -13.385 -1.536 1.770 -0.603 N58 3EM 36 3EM C44 C28 C 0 1 N N N -18.565 3.641 -11.877 -2.664 3.891 -1.059 C44 3EM 37 3EM C45 C29 C 0 1 Y N N -17.375 3.930 -11.286 -1.364 4.633 -1.229 C45 3EM 38 3EM C48 C30 C 0 1 Y N N -16.440 4.682 -11.979 -1.069 5.707 -0.410 C48 3EM 39 3EM C49 C31 C 0 1 Y N N -15.234 4.977 -11.392 0.124 6.388 -0.566 C49 3EM 40 3EM C50 C32 C 0 1 Y N N -14.981 4.546 -10.096 1.023 5.995 -1.540 C50 3EM 41 3EM C51 C33 C 0 1 Y N N -15.928 3.798 -9.399 0.728 4.920 -2.359 C51 3EM 42 3EM C52 C34 C 0 1 Y N N -17.138 3.486 -9.990 -0.463 4.237 -2.200 C52 3EM 43 3EM C13 C35 C 0 1 N N S -19.832 0.165 -11.302 -3.670 1.070 1.352 C13 3EM 44 3EM O41 O6 O 0 1 N N N -21.032 -0.166 -10.595 -2.778 0.028 0.953 O41 3EM 45 3EM C26 C36 C 0 1 N N N -18.655 -2.005 -11.455 -4.885 -0.537 2.829 C26 3EM 46 3EM C28 C37 C 0 1 Y N N -17.904 -2.920 -10.700 -6.246 -1.037 3.242 C28 3EM 47 3EM C31 C38 C 0 1 Y N N -18.448 -3.471 -9.532 -6.785 -2.155 2.635 C31 3EM 48 3EM C32 C39 C 0 1 Y N N -17.747 -4.408 -8.768 -8.033 -2.613 3.014 C32 3EM 49 3EM C33 C40 C 0 1 Y N N -16.483 -4.847 -9.163 -8.742 -1.953 4.000 C33 3EM 50 3EM C34 C41 C 0 1 Y N N -15.933 -4.315 -10.329 -8.203 -0.834 4.607 C34 3EM 51 3EM C35 C42 C 0 1 Y N N -16.642 -3.363 -11.104 -6.952 -0.380 4.232 C35 3EM 52 3EM C10 C43 C 0 1 N N N -17.600 -0.572 -8.564 -6.907 -0.367 0.370 C10 3EM 53 3EM O24 O7 O 0 1 N N N -16.526 -0.142 -9.004 -7.661 0.052 1.227 O24 3EM 54 3EM O7 O8 O 0 1 N N N -17.789 -0.803 -7.250 -7.403 -0.990 -0.716 O7 3EM 55 3EM S3 S1 S 0 1 Y N N -16.374 -1.601 -4.137 -9.549 -1.086 -3.626 S3 3EM 56 3EM N5 N5 N 0 1 Y N N -18.300 -0.611 -3.054 -9.673 -3.548 -3.436 N5 3EM 57 3EM H1 H1 H 0 1 N N N -17.205 -2.057 -1.858 -10.094 -2.794 -5.355 H1 3EM 58 3EM H2 H2 H 0 1 N N N -15.823 -0.438 -6.690 -9.305 -0.137 -0.791 H2 3EM 59 3EM H3 H3 H 0 1 N N N -16.938 0.966 -6.573 -9.206 -1.698 0.059 H3 3EM 60 3EM H4 H4 H 0 1 N N N -17.491 1.794 -11.587 -2.078 3.153 0.877 H4 3EM 61 3EM H5 H5 H 0 1 N N N -18.934 0.672 -4.668 -9.194 -3.861 -1.408 H5 3EM 62 3EM H6 H6 H 0 1 N N N -19.483 -1.168 -8.969 -4.975 -0.542 -0.178 H6 3EM 63 3EM H7 H7 H 0 1 N N N -17.678 -0.121 -11.138 -5.718 1.265 1.993 H7 3EM 64 3EM H8 H8 H 0 1 N N N -19.265 1.774 -9.987 -4.557 2.833 0.488 H8 3EM 65 3EM H9 H9 H 0 1 N N N -20.493 2.213 -11.222 -4.153 1.560 -0.689 H9 3EM 66 3EM H10 H10 H 0 1 N N N -19.104 1.086 -15.771 0.709 0.569 -1.503 H10 3EM 67 3EM H11 H11 H 0 1 N N N -14.769 12.966 -18.449 12.995 -1.079 -2.926 H11 3EM 68 3EM H12 H12 H 0 1 N N N -16.442 12.850 -17.806 12.225 -2.005 -4.237 H12 3EM 69 3EM H13 H13 H 0 1 N N N -15.455 11.363 -18.017 11.264 -0.856 -3.276 H13 3EM 70 3EM H14 H14 H 0 1 N N N -15.453 11.713 -20.466 10.821 -3.193 -2.574 H14 3EM 71 3EM H15 H15 H 0 1 N N N -16.439 13.199 -20.255 12.552 -3.416 -2.224 H15 3EM 72 3EM H16 H16 H 0 1 N N N -18.754 11.102 -18.202 12.324 -2.071 1.023 H16 3EM 73 3EM H17 H17 H 0 1 N N N -18.078 12.758 -18.364 13.395 -2.786 -0.205 H17 3EM 74 3EM H18 H18 H 0 1 N N N -20.447 12.675 -19.155 12.628 0.162 -0.012 H18 3EM 75 3EM H19 H19 H 0 1 N N N -19.319 13.057 -20.499 14.192 -0.537 0.470 H19 3EM 76 3EM H20 H20 H 0 1 N N N -19.995 11.401 -20.338 13.699 -0.553 -1.240 H20 3EM 77 3EM H21 H21 H 0 1 N N N -15.085 10.311 -19.412 10.936 -1.052 1.409 H21 3EM 78 3EM H22 H22 H 0 1 N N N -19.263 9.530 -19.650 9.349 -2.245 -2.384 H22 3EM 79 3EM H23 H23 H 0 1 N N N -18.840 7.213 -18.919 7.121 -1.507 -1.711 H23 3EM 80 3EM H24 H24 H 0 1 N N N -14.919 4.683 -18.032 5.336 0.464 2.263 H24 3EM 81 3EM H25 H25 H 0 1 N N N -18.387 5.679 -17.758 5.420 0.049 -1.153 H25 3EM 82 3EM H26 H26 H 0 1 N N N -17.887 4.797 -19.241 5.079 -1.573 -0.504 H26 3EM 83 3EM H27 H27 H 0 1 N N N -16.323 2.019 -16.408 1.786 0.778 1.203 H27 3EM 84 3EM H28 H28 H 0 1 N N N -16.396 -0.294 -16.134 -0.425 -1.133 0.761 H28 3EM 85 3EM H29 H29 H 0 1 N N N -17.574 -1.564 -17.928 -1.099 -1.134 -2.208 H29 3EM 86 3EM H30 H30 H 0 1 N N N -19.058 -0.599 -17.624 -1.975 -1.948 -0.889 H30 3EM 87 3EM H31 H31 H 0 1 N N N -17.574 0.205 -18.239 -2.001 -0.172 -1.012 H31 3EM 88 3EM H32 H32 H 0 1 N N N -17.580 -1.279 -14.187 1.734 -2.020 -0.076 H32 3EM 89 3EM H33 H33 H 0 1 N N N -19.017 -1.575 -15.223 0.378 -3.055 -0.584 H33 3EM 90 3EM H34 H34 H 0 1 N N N -17.472 -2.424 -15.566 1.124 -1.930 -1.745 H34 3EM 91 3EM H35 H35 H 0 1 N N N -19.467 2.094 -13.846 -1.719 1.349 -1.458 H35 3EM 92 3EM H36 H36 H 0 1 N N N -18.645 4.097 -12.875 -2.976 3.481 -2.020 H36 3EM 93 3EM H37 H37 H 0 1 N N N -19.415 3.963 -11.258 -3.428 4.576 -0.692 H37 3EM 94 3EM H38 H38 H 0 1 N N N -16.659 5.035 -12.976 -1.770 6.014 0.351 H38 3EM 95 3EM H39 H39 H 0 1 N N N -14.488 5.540 -11.934 0.355 7.227 0.074 H39 3EM 96 3EM H40 H40 H 0 1 N N N -14.041 4.793 -9.624 1.954 6.527 -1.662 H40 3EM 97 3EM H41 H41 H 0 1 N N N -15.716 3.461 -8.395 1.429 4.613 -3.120 H41 3EM 98 3EM H42 H42 H 0 1 N N N -17.881 2.911 -9.458 -0.692 3.395 -2.837 H42 3EM 99 3EM H43 H43 H 0 1 N N N -19.968 0.012 -12.383 -3.269 1.574 2.232 H43 3EM 100 3EM H44 H44 H 0 1 N N N -21.238 -1.083 -10.731 -3.129 -0.546 0.258 H44 3EM 101 3EM H45 H45 H 0 1 N N N -19.702 -2.341 -11.495 -4.277 -1.377 2.494 H45 3EM 102 3EM H46 H46 H 0 1 N N N -18.247 -1.956 -12.475 -4.403 -0.054 3.679 H46 3EM 103 3EM H47 H47 H 0 1 N N N -19.433 -3.164 -9.214 -6.232 -2.671 1.865 H47 3EM 104 3EM H48 H48 H 0 1 N N N -18.188 -4.796 -7.862 -8.455 -3.487 2.539 H48 3EM 105 3EM H49 H49 H 0 1 N N N -15.944 -5.580 -8.581 -9.717 -2.310 4.296 H49 3EM 106 3EM H50 H50 H 0 1 N N N -14.951 -4.633 -10.647 -8.757 -0.318 5.377 H50 3EM 107 3EM H51 H51 H 0 1 N N N -16.204 -2.978 -12.013 -6.529 0.492 4.710 H51 3EM 108 # 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 3EM NF1 CF4 SING N N 1 3EM NF1 CE2 SING N N 2 3EM NF1 CF2 SING N N 3 3EM CF4 CF5 SING N N 4 3EM CF3 CF2 SING N N 5 3EM CE2 CE3 DOUB Y N 6 3EM CE2 CE1 SING Y N 7 3EM CE3 CE4 SING Y N 8 3EM CE1 CD6 DOUB Y N 9 3EM CE4 CD7 DOUB Y N 10 3EM CD6 CD7 SING Y N 11 3EM CD6 OD5 SING N N 12 3EM CD7 CD2 SING N N 13 3EM OD5 CD4 SING N N 14 3EM CD4 OD4 DOUB N N 15 3EM CD4 CD3 SING N N 16 3EM CD2 CD3 DOUB N N 17 3EM CD2 CD1 SING N N 18 3EM CD1 OD1 SING N N 19 3EM C68 C62 SING N N 20 3EM OD1 C21 SING N N 21 3EM C21 O76 DOUB N N 22 3EM C21 N20 SING N N 23 3EM N20 C19 SING N N 24 3EM C62 C19 SING N N 25 3EM C62 C64 SING N N 26 3EM C19 C18 SING N N 27 3EM C18 O61 DOUB N N 28 3EM C18 N58 SING N N 29 3EM N58 C15 SING N N 30 3EM C48 C49 DOUB Y N 31 3EM C48 C45 SING Y N 32 3EM C15 C44 SING N N 33 3EM C15 C14 SING N N 34 3EM C44 C45 SING N N 35 3EM C26 C12 SING N N 36 3EM C26 C28 SING N N 37 3EM C49 C50 SING Y N 38 3EM C13 C14 SING N N 39 3EM C13 C12 SING N N 40 3EM C13 O41 SING N N 41 3EM C45 C52 DOUB Y N 42 3EM C35 C28 DOUB Y N 43 3EM C35 C34 SING Y N 44 3EM C12 N11 SING N N 45 3EM C28 C31 SING Y N 46 3EM C34 C33 DOUB Y N 47 3EM C50 C51 DOUB Y N 48 3EM C52 C51 SING Y N 49 3EM C31 C32 DOUB Y N 50 3EM N11 C10 SING N N 51 3EM C33 C32 SING Y N 52 3EM O24 C10 DOUB N N 53 3EM C10 O7 SING N N 54 3EM O7 C6 SING N N 55 3EM C6 C2 SING N N 56 3EM C2 C1 DOUB Y N 57 3EM C2 S3 SING Y N 58 3EM C1 N5 SING Y N 59 3EM S3 C4 SING Y N 60 3EM N5 C4 DOUB Y N 61 3EM C4 H1 SING N N 62 3EM C6 H2 SING N N 63 3EM C6 H3 SING N N 64 3EM C15 H4 SING N N 65 3EM C1 H5 SING N N 66 3EM N11 H6 SING N N 67 3EM C12 H7 SING N N 68 3EM C14 H8 SING N N 69 3EM C14 H9 SING N N 70 3EM C19 H10 SING N N 71 3EM CF5 H11 SING N N 72 3EM CF5 H12 SING N N 73 3EM CF5 H13 SING N N 74 3EM CF4 H14 SING N N 75 3EM CF4 H15 SING N N 76 3EM CF2 H16 SING N N 77 3EM CF2 H17 SING N N 78 3EM CF3 H18 SING N N 79 3EM CF3 H19 SING N N 80 3EM CF3 H20 SING N N 81 3EM CE1 H21 SING N N 82 3EM CE3 H22 SING N N 83 3EM CE4 H23 SING N N 84 3EM CD3 H24 SING N N 85 3EM CD1 H25 SING N N 86 3EM CD1 H26 SING N N 87 3EM N20 H27 SING N N 88 3EM C62 H28 SING N N 89 3EM C68 H29 SING N N 90 3EM C68 H30 SING N N 91 3EM C68 H31 SING N N 92 3EM C64 H32 SING N N 93 3EM C64 H33 SING N N 94 3EM C64 H34 SING N N 95 3EM N58 H35 SING N N 96 3EM C44 H36 SING N N 97 3EM C44 H37 SING N N 98 3EM C48 H38 SING N N 99 3EM C49 H39 SING N N 100 3EM C50 H40 SING N N 101 3EM C51 H41 SING N N 102 3EM C52 H42 SING N N 103 3EM C13 H43 SING N N 104 3EM O41 H44 SING N N 105 3EM C26 H45 SING N N 106 3EM C26 H46 SING N N 107 3EM C31 H47 SING N N 108 3EM C32 H48 SING N N 109 3EM C33 H49 SING N N 110 3EM C34 H50 SING N N 111 3EM C35 H51 SING N N 112 # 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 3EM SMILES ACDLabs 12.01 "O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)OCC=3c4ccc(N(CC)CC)cc4OC(=O)C=3)C(C)C)Cc5ccccc5" 3EM InChI InChI 1.03 ;InChI=1S/C43H51N5O8S/c1-5-48(6-2)33-17-18-35-31(21-39(50)56-38(35)23-33)25-54-43(53)47-40(28(3)4)41(51)45-32(19-29-13-9-7-10-14-29)22-37(49)36(20-30-15-11-8-12-16-30)46-42(52)55-26-34-24-44-27-57-34/h7-18,21,23-24,27-28,32,36-37,40,49H,5-6,19-20,22,25-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)/t32-,36-,37-,40-/m0/s1 ; 3EM InChIKey InChI 1.03 HWKZGVMRBIGKNW-FUVWEXRVSA-N 3EM SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5" 3EM SMILES CACTVS 3.385 "CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[CH](C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5" 3EM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C[C@@H]([C@H](Cc4ccccc4)NC(=O)OCc5cncs5)O" 3EM SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)NC(C(C)C)C(=O)NC(Cc3ccccc3)CC(C(Cc4ccccc4)NC(=O)OCc5cncs5)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 3EM "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide" 3EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-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 3EM "Create component" 2014-08-01 EBI 3EM "Modify descriptor" 2014-09-05 RCSB 3EM "Initial release" 2015-03-25 RCSB #