data_0EK # _chem_comp.id 0EK _chem_comp.name "6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H77 N9 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CP-69,799" _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2008-09-14 _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 948.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EK _chem_comp.pdbx_model_coordinates_details "not provided" _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 5ER2 _chem_comp.pdbx_subcomponent_list "BOC PHE HIS AHS LYS PHE" _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 0EK O1 O1 O 0 1 N N N 1.891 27.163 20.024 9.078 -1.433 1.370 O1 BOC 1 0EK C C1 C 0 1 N N N 2.645 26.383 19.451 9.121 -1.337 0.159 C BOC 2 0EK O2 O2 O 0 1 N N N 2.512 24.968 19.499 10.196 -1.789 -0.514 O2 BOC 3 0EK CT C2 C 0 1 N N N 1.425 24.470 20.272 11.266 -2.378 0.272 CT BOC 4 0EK C1 C3 C 0 1 N N N 1.546 24.927 21.729 10.728 -3.584 1.043 C1 BOC 5 0EK C2 C4 C 0 1 N N N 1.523 22.937 20.230 12.394 -2.829 -0.659 C2 BOC 6 0EK C3 C5 C 0 1 N N N 0.082 24.915 19.693 11.805 -1.340 1.259 C3 BOC 7 0EK N N1 N 0 1 N N N 3.680 26.756 18.722 8.090 -0.785 -0.510 N PHE 8 0EK CA C6 C 0 1 N N S 4.064 28.153 18.491 6.918 -0.299 0.221 CA PHE 9 0EK C4 C7 C 0 1 N N N 3.297 28.729 17.310 5.717 -0.310 -0.690 C PHE 10 0EK O O4 O 0 1 N N N 2.962 28.012 16.373 5.830 -0.686 -1.837 O PHE 11 0EK CB C8 C 0 1 N N N 5.566 28.249 18.207 7.176 1.128 0.709 CB PHE 12 0EK CG C9 C 0 1 Y N N 6.352 28.102 19.511 8.298 1.121 1.714 CG PHE 13 0EK CD1 C10 C 0 1 Y N N 5.979 28.847 20.623 9.605 1.276 1.292 CD1 PHE 14 0EK CD2 C11 C 0 1 Y N N 7.428 27.225 19.562 8.020 0.964 3.059 CD2 PHE 15 0EK CE1 C12 C 0 1 Y N N 6.693 28.716 21.809 10.635 1.268 2.214 CE1 PHE 16 0EK CE2 C13 C 0 1 Y N N 8.137 27.100 20.751 9.050 0.957 3.982 CE2 PHE 17 0EK CZ C14 C 0 1 Y N N 7.771 27.840 21.869 10.357 1.107 3.559 CZ PHE 18 0EK N1 N2 N 0 1 N N N 3.091 30.040 17.382 4.518 0.099 -0.229 N HIS 19 0EK CA1 C15 C 0 1 N N S 2.372 30.722 16.253 3.351 0.088 -1.115 CA HIS 20 0EK C5 C16 C 0 1 N N N 3.044 32.062 15.994 2.346 1.102 -0.633 C HIS 21 0EK O3 O6 O 0 1 N N N 2.686 33.090 16.565 2.581 1.768 0.354 O HIS 22 0EK CB1 C17 C 0 1 N N N 0.932 30.974 16.651 2.716 -1.304 -1.105 CB HIS 23 0EK CG1 C18 C 0 1 Y N N 0.137 31.376 15.414 3.678 -2.298 -1.702 CG HIS 24 0EK ND1 N3 N 1 1 Y N N 0.509 31.074 14.106 4.536 -3.072 -1.020 ND1 HIS 25 0EK CD21 C19 C 0 0 Y N N -1.060 32.114 15.366 3.823 -2.571 -3.013 CD2 HIS 26 0EK CE11 C20 C 0 0 Y N N -0.458 31.609 13.257 5.211 -3.810 -1.859 CE1 HIS 27 0EK NE2 N4 N 0 1 Y N N -1.426 32.267 14.028 4.797 -3.528 -3.113 NE2 HIS 28 0EK N2 N5 N 0 1 N N N 4.032 32.013 15.130 1.186 1.269 -1.297 N AHS 29 0EK CA2 C21 C 0 1 N N S 4.918 33.177 14.966 0.161 2.172 -0.767 CA AHS 30 0EK CB2 C22 C 0 1 N N N 6.379 32.757 15.114 0.409 3.589 -1.288 CB AHS 31 0EK CG2 C23 C 0 1 N N N 6.740 32.370 16.545 -0.590 4.551 -0.644 CG AHS 32 0EK CD11 C24 C 0 0 N N N 6.308 33.403 17.588 -0.442 5.938 -1.275 CD1 AHS 33 0EK CD22 C25 C 0 0 N N N 8.232 32.060 16.692 -0.314 4.643 0.858 CD2 AHS 34 0EK CE12 C26 C 0 0 N N N 6.580 32.858 18.996 -1.441 6.900 -0.630 CE1 AHS 35 0EK CE21 C27 C 0 0 N N N 8.544 31.532 18.093 -1.313 5.606 1.503 CE2 AHS 36 0EK CZ1 C28 C 0 1 N N N 8.054 32.491 19.179 -1.165 6.992 0.872 CZ AHS 37 0EK CH C29 C 0 1 N N S 4.657 33.833 13.604 -1.221 1.696 -1.220 CH AHS 38 0EK OH O8 O 0 1 N N N 5.241 33.028 12.573 -1.280 1.696 -2.648 OH AHS 39 0EK CM C30 C 0 1 N N N 3.162 33.993 13.343 -1.470 0.280 -0.698 CM AHS 40 0EK N11 N6 N 0 1 N N N 2.958 35.114 12.414 -2.793 -0.175 -1.132 N1 AHS 41 0EK CB21 C31 C 0 0 N N N 2.573 34.842 11.021 -2.943 -0.882 -2.407 CB2 AHS 42 0EK CG21 C32 C 0 0 N N N 1.124 34.386 10.914 -2.783 -2.386 -2.178 CG2 AHS 43 0EK CD3 C33 C 0 1 N N N 0.163 35.561 10.923 -3.927 -2.892 -1.298 CD3 AHS 44 0EK CD4 C34 C 0 1 N N N 0.893 33.447 9.746 -2.816 -3.113 -3.524 CD4 AHS 45 0EK C6 C35 C 0 1 N N N 3.043 36.353 12.866 -3.872 0.056 -0.359 C AHS 46 0EK O4 O9 O 0 1 N N N 3.262 36.544 14.065 -3.748 0.642 0.699 O AHS 47 0EK N3 N7 N 0 1 N N N 3.034 37.366 12.015 -5.090 -0.363 -0.758 N LYS 48 0EK CA3 C36 C 0 1 N N S 2.930 38.737 12.544 -6.263 -0.111 0.083 CA LYS 49 0EK C7 C37 C 0 1 N N N 1.477 39.156 12.656 -7.324 -1.138 -0.216 C LYS 50 0EK O5 O11 O 0 1 N N N 0.708 39.087 11.698 -7.121 -1.996 -1.049 O LYS 51 0EK CB3 C38 C 0 1 N N N 3.688 39.698 11.644 -6.810 1.288 -0.210 CB LYS 52 0EK CG3 C39 C 0 1 N N N 3.899 41.023 12.356 -5.778 2.337 0.211 CG LYS 53 0EK CD C40 C 0 1 N N N 4.077 42.149 11.351 -6.325 3.735 -0.082 CD LYS 54 0EK CE C41 C 0 1 N N N 3.756 43.480 12.015 -5.293 4.784 0.338 CE LYS 55 0EK NZ N8 N 1 1 N N N 3.887 44.562 11.027 -5.818 6.127 0.057 NZ LYS 56 0EK N4 N9 N 0 1 N N N 1.051 39.600 13.826 -8.500 -1.104 0.443 N PHE 57 0EK CA4 C42 C 0 1 N N S -0.371 39.987 13.945 -9.532 -2.102 0.152 CA PHE 58 0EK C8 C43 C 0 1 N N N -0.489 41.280 14.738 -10.347 -1.651 -1.032 C PHE 59 0EK O6 O13 O 0 1 N N N -0.276 42.352 14.170 -10.093 -0.604 -1.578 O PHE 60 0EK CB4 C44 C 0 1 N N N -1.159 38.881 14.635 -10.445 -2.261 1.370 CB PHE 61 0EK CG4 C45 C 0 1 Y N N -2.331 38.285 13.860 -9.654 -2.828 2.520 CG PHE 62 0EK CD12 C46 C 0 0 Y N N -3.490 37.929 14.549 -9.012 -1.979 3.402 CD1 PHE 63 0EK CD23 C47 C 0 0 Y N N -2.307 38.071 12.485 -9.576 -4.197 2.697 CD2 PHE 64 0EK CE13 C48 C 0 0 Y N N -4.584 37.383 13.889 -8.286 -2.500 4.458 CE1 PHE 65 0EK CE22 C49 C 0 0 Y N N -3.395 37.524 11.810 -8.850 -4.717 3.752 CE2 PHE 66 0EK CZ2 C50 C 0 1 Y N N -4.545 37.176 12.514 -8.203 -3.869 4.631 CZ PHE 67 0EK OXT O14 O 0 1 N Y N -0.793 41.176 16.017 -11.357 -2.414 -1.481 OXT PHE 68 0EK H11 H1 H 0 1 N N N 1.575 24.047 22.389 10.344 -4.323 0.340 H11 BOC 69 0EK H12 H2 H 0 1 N N N 2.470 25.510 21.855 11.531 -4.026 1.633 H12 BOC 70 0EK H13 H3 H 0 1 N N N 0.679 25.552 21.990 9.925 -3.263 1.706 H13 BOC 71 0EK H21 H4 H 0 1 N N N 1.546 22.599 19.183 12.777 -1.969 -1.209 H21 BOC 72 0EK H22 H5 H 0 1 N N N 2.443 22.614 20.740 13.197 -3.271 -0.070 H22 BOC 73 0EK H23 H6 H 0 1 N N N 0.650 22.500 20.737 12.010 -3.568 -1.363 H23 BOC 74 0EK H31 H7 H 0 1 N N N -0.651 25.022 20.506 11.002 -1.018 1.922 H31 BOC 75 0EK H32 H8 H 0 1 N N N 0.205 25.881 19.181 12.608 -1.782 1.848 H32 BOC 76 0EK H33 H9 H 0 1 N N N -0.275 24.162 18.975 12.188 -0.480 0.709 H33 BOC 77 0EK H H11 H 0 1 N N N 4.238 26.041 18.300 8.125 -0.708 -1.477 H PHE 78 0EK HA H13 H 0 1 N N N 3.822 28.728 19.397 6.730 -0.947 1.078 HA PHE 79 0EK HB2 H14 H 0 1 N N N 5.858 27.447 17.513 7.451 1.757 -0.138 HB2 PHE 80 0EK HB3 H15 H 0 1 N N N 5.788 29.228 17.758 6.272 1.521 1.175 HB3 PHE 81 0EK HD1 H16 H 0 1 N N N 5.139 29.524 20.566 9.822 1.402 0.242 HD1 PHE 82 0EK HD2 H17 H 0 1 N N N 7.709 26.650 18.692 6.998 0.848 3.389 HD2 PHE 83 0EK HE1 H18 H 0 1 N N N 6.412 29.291 22.679 11.656 1.389 1.885 HE1 PHE 84 0EK HE2 H19 H 0 1 N N N 8.977 26.424 20.806 8.832 0.836 5.032 HE2 PHE 85 0EK HZ H20 H 0 1 N N N 8.327 27.734 22.789 11.162 1.101 4.280 HZ PHE 86 0EK H1 H22 H 0 1 N N N 3.409 30.563 18.173 4.428 0.400 0.689 H HIS 87 0EK HA1 H24 H 0 1 N N N 2.404 30.090 15.353 3.662 0.339 -2.129 HA HIS 88 0EK HB21 H25 H 0 0 N N N 0.503 30.058 17.084 2.486 -1.591 -0.080 HB2 HIS 89 0EK HB31 H26 H 0 0 N N N 0.889 31.781 17.398 1.799 -1.288 -1.693 HB3 HIS 90 0EK HD11 H27 H 0 0 N N N 1.323 30.565 13.827 4.639 -3.081 -0.056 HD1 HIS 91 0EK HD21 H28 H 0 0 N N N -1.602 32.496 16.218 3.276 -2.121 -3.828 HD2 HIS 92 0EK HE11 H29 H 0 0 N N N -0.461 31.529 12.180 5.972 -4.528 -1.594 HE1 HIS 93 0EK HE21 H30 H 0 0 N N N -2.228 32.755 13.684 5.126 -3.931 -3.932 HE2 HIS 94 0EK H2 H32 H 0 1 N N N 4.182 31.188 14.585 1.029 0.792 -2.127 H AHS 95 0EK HA2 H34 H 0 1 N N N 4.704 33.916 15.753 0.206 2.172 0.322 HA AHS 96 0EK HB22 H35 H 0 0 N N N 6.558 31.888 14.464 1.424 3.896 -1.036 HB2 AHS 97 0EK HB32 H36 H 0 0 N N N 7.003 33.618 14.834 0.283 3.605 -2.371 HB3 AHS 98 0EK HG H37 H 0 1 N N N 6.165 31.454 16.747 -1.604 4.185 -0.805 HG AHS 99 0EK HD12 H38 H 0 0 N N N 6.877 34.333 17.439 0.572 6.304 -1.113 HD12 AHS 100 0EK HD13 H39 H 0 0 N N N 5.233 33.607 17.477 -0.639 5.872 -2.345 HD13 AHS 101 0EK HD23 H40 H 0 0 N N N 8.514 31.298 15.951 -0.420 3.656 1.308 HD23 AHS 102 0EK HD22 H41 H 0 0 N N N 8.802 32.987 16.530 0.700 5.009 1.020 HD22 AHS 103 0EK HE12 H42 H 0 0 N N N 6.312 33.630 19.733 -1.336 7.888 -1.080 HE12 AHS 104 0EK HE13 H43 H 0 0 N N N 5.976 31.950 19.139 -2.455 6.534 -0.792 HE13 AHS 105 0EK HE23 H44 H 0 0 N N N 8.043 30.562 18.225 -2.327 5.240 1.341 HE23 AHS 106 0EK HE22 H45 H 0 0 N N N 9.635 31.431 18.189 -1.117 5.671 2.573 HE22 AHS 107 0EK HZ2 H46 H 0 1 N N N 8.654 33.412 19.132 -0.152 7.358 1.033 HZ2 AHS 108 0EK HZ3 H47 H 0 1 N N N 8.163 31.989 20.152 -1.877 7.678 1.331 HZ3 AHS 109 0EK HH H48 H 0 1 N N N 5.112 34.835 13.607 -1.984 2.368 -0.825 HH AHS 110 0EK HO H49 H 0 1 N N N 5.370 33.556 11.794 -0.628 1.119 -3.068 HO AHS 111 0EK HM1 H50 H 0 1 N N N 2.762 33.068 12.901 -0.707 -0.392 -1.093 HM1 AHS 112 0EK HM2 H51 H 0 1 N N N 2.638 34.194 14.289 -1.425 0.280 0.391 HM2 AHS 113 0EK HB23 H52 H 0 0 N N N 2.697 35.764 10.434 -3.932 -0.680 -2.820 HB21 AHS 114 0EK HB24 H53 H 0 0 N N N 3.216 34.036 10.638 -2.181 -0.537 -3.105 HB22 AHS 115 0EK HG2 H54 H 0 1 N N N 0.908 33.795 11.816 -1.831 -2.579 -1.684 HG2 AHS 116 0EK HD31 H55 H 0 0 N N N -0.069 35.837 11.962 -4.879 -2.699 -1.792 HD31 AHS 117 0EK HD32 H56 H 0 0 N N N 0.626 36.417 10.411 -3.813 -3.964 -1.135 HD32 AHS 118 0EK HD33 H57 H 0 0 N N N -0.764 35.280 10.402 -3.904 -2.375 -0.339 HD33 AHS 119 0EK HD41 H58 H 0 0 N N N 0.837 34.028 8.813 -2.001 -2.752 -4.152 HD41 AHS 120 0EK HD42 H59 H 0 0 N N N 1.725 32.730 9.682 -2.702 -4.184 -3.361 HD42 AHS 121 0EK HD43 H60 H 0 0 N N N -0.051 32.902 9.895 -3.768 -2.920 -4.019 HD43 AHS 122 0EK H3 H62 H 0 1 N N N 3.097 37.204 11.030 -5.189 -0.830 -1.602 H LYS 123 0EK HA3 H64 H 0 1 N N N 3.375 38.762 13.550 -5.978 -0.178 1.133 HA LYS 124 0EK HB25 H65 H 0 0 N N N 4.666 39.263 11.390 -7.011 1.383 -1.277 HB2 LYS 125 0EK HB33 H66 H 0 0 N N N 3.104 39.870 10.728 -7.732 1.441 0.350 HB3 LYS 126 0EK HG21 H67 H 0 0 N N N 3.022 41.237 12.984 -5.576 2.241 1.278 HG2 LYS 127 0EK HG3 H68 H 0 1 N N N 4.806 40.953 12.975 -4.855 2.183 -0.349 HG3 LYS 128 0EK HD24 H69 H 0 0 N N N 5.117 42.160 10.994 -6.526 3.831 -1.149 HD2 LYS 129 0EK HD3 H70 H 0 1 N N N 3.397 41.991 10.501 -7.248 3.889 0.477 HD3 LYS 130 0EK HE24 H71 H 0 0 N N N 2.727 43.459 12.402 -5.092 4.689 1.405 HE2 LYS 131 0EK HE3 H72 H 0 1 N N N 4.455 43.654 12.846 -4.370 4.631 -0.221 HE3 LYS 132 0EK HZ1 H73 H 0 1 N N N 3.917 45.443 11.499 -5.138 6.819 0.335 HZ1 LYS 133 0EK HZ21 H74 H 0 0 N N N 4.730 44.435 10.504 -6.005 6.216 -0.930 HZ2 LYS 134 0EK HZ31 H75 H 0 0 N N N 3.103 44.543 10.406 -6.673 6.269 0.575 HZ3 LYS 135 0EK H4 H77 H 0 1 N N N 1.672 39.672 14.607 -8.662 -0.418 1.109 H PHE 136 0EK HA4 H79 H 0 1 N N N -0.785 40.142 12.938 -9.059 -3.058 -0.075 HA PHE 137 0EK HB26 H80 H 0 0 N N N -0.455 38.061 14.838 -10.848 -1.288 1.651 HB2 PHE 138 0EK HB34 H81 H 0 0 N N N -1.605 39.351 15.524 -11.264 -2.936 1.124 HB3 PHE 139 0EK HD14 H82 H 0 0 N N N -3.538 38.081 15.617 -9.076 -0.910 3.267 HD1 PHE 140 0EK HD25 H83 H 0 0 N N N -1.421 38.336 11.927 -10.082 -4.859 2.010 HD2 PHE 141 0EK HE14 H84 H 0 0 N N N -5.470 37.118 14.447 -7.784 -1.837 5.146 HE1 PHE 142 0EK HE25 H85 H 0 0 N N N -3.347 37.370 10.742 -8.790 -5.786 3.890 HE2 PHE 143 0EK HZ4 H86 H 0 1 N N N -5.395 36.751 12.000 -7.636 -4.275 5.456 HZ PHE 144 0EK HXT H87 H 0 1 N Y N -0.818 42.041 16.408 -11.851 -2.083 -2.243 HXT PHE 145 # # 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 0EK O1 C DOUB N N 1 0EK C O2 SING N N 2 0EK O2 CT SING N N 3 0EK CT C1 SING N N 4 0EK CT C2 SING N N 5 0EK CT C3 SING N N 6 0EK C1 H11 SING N N 7 0EK C1 H12 SING N N 8 0EK C1 H13 SING N N 9 0EK C2 H21 SING N N 10 0EK C2 H22 SING N N 11 0EK C2 H23 SING N N 12 0EK C3 H31 SING N N 13 0EK C3 H32 SING N N 14 0EK C3 H33 SING N N 15 0EK N CA SING N N 16 0EK N H SING N N 17 0EK CA C4 SING N N 18 0EK CA CB SING N N 19 0EK CA HA SING N N 20 0EK C4 O DOUB N N 21 0EK CB CG SING N N 22 0EK CB HB2 SING N N 23 0EK CB HB3 SING N N 24 0EK CG CD1 DOUB Y N 25 0EK CG CD2 SING Y N 26 0EK CD1 CE1 SING Y N 27 0EK CD1 HD1 SING N N 28 0EK CD2 CE2 DOUB Y N 29 0EK CD2 HD2 SING N N 30 0EK CE1 CZ DOUB Y N 31 0EK CE1 HE1 SING N N 32 0EK CE2 CZ SING Y N 33 0EK CE2 HE2 SING N N 34 0EK CZ HZ SING N N 35 0EK N1 CA1 SING N N 36 0EK N1 H1 SING N N 37 0EK CA1 C5 SING N N 38 0EK CA1 CB1 SING N N 39 0EK CA1 HA1 SING N N 40 0EK C5 O3 DOUB N N 41 0EK CB1 CG1 SING N N 42 0EK CB1 HB21 SING N N 43 0EK CB1 HB31 SING N N 44 0EK CG1 ND1 SING Y N 45 0EK CG1 CD21 DOUB Y N 46 0EK ND1 CE11 DOUB Y N 47 0EK ND1 HD11 SING N N 48 0EK CD21 NE2 SING Y N 49 0EK CD21 HD21 SING N N 50 0EK CE11 NE2 SING Y N 51 0EK CE11 HE11 SING N N 52 0EK NE2 HE21 SING N N 53 0EK N2 CA2 SING N N 54 0EK N2 H2 SING N N 55 0EK CA2 CB2 SING N N 56 0EK CA2 CH SING N N 57 0EK CA2 HA2 SING N N 58 0EK CB2 CG2 SING N N 59 0EK CB2 HB22 SING N N 60 0EK CB2 HB32 SING N N 61 0EK CG2 CD11 SING N N 62 0EK CG2 CD22 SING N N 63 0EK CG2 HG SING N N 64 0EK CD11 CE12 SING N N 65 0EK CD11 HD12 SING N N 66 0EK CD11 HD13 SING N N 67 0EK CD22 CE21 SING N N 68 0EK CD22 HD23 SING N N 69 0EK CD22 HD22 SING N N 70 0EK CE12 CZ1 SING N N 71 0EK CE12 HE12 SING N N 72 0EK CE12 HE13 SING N N 73 0EK CE21 CZ1 SING N N 74 0EK CE21 HE23 SING N N 75 0EK CE21 HE22 SING N N 76 0EK CZ1 HZ2 SING N N 77 0EK CZ1 HZ3 SING N N 78 0EK CH OH SING N N 79 0EK CH CM SING N N 80 0EK CH HH SING N N 81 0EK OH HO SING N N 82 0EK CM N11 SING N N 83 0EK CM HM1 SING N N 84 0EK CM HM2 SING N N 85 0EK N11 CB21 SING N N 86 0EK N11 C6 SING N N 87 0EK CB21 CG21 SING N N 88 0EK CB21 HB23 SING N N 89 0EK CB21 HB24 SING N N 90 0EK CG21 CD3 SING N N 91 0EK CG21 CD4 SING N N 92 0EK CG21 HG2 SING N N 93 0EK CD3 HD31 SING N N 94 0EK CD3 HD32 SING N N 95 0EK CD3 HD33 SING N N 96 0EK CD4 HD41 SING N N 97 0EK CD4 HD42 SING N N 98 0EK CD4 HD43 SING N N 99 0EK C6 O4 DOUB N N 100 0EK N3 CA3 SING N N 101 0EK N3 H3 SING N N 102 0EK CA3 C7 SING N N 103 0EK CA3 CB3 SING N N 104 0EK CA3 HA3 SING N N 105 0EK C7 O5 DOUB N N 106 0EK CB3 CG3 SING N N 107 0EK CB3 HB25 SING N N 108 0EK CB3 HB33 SING N N 109 0EK CG3 CD SING N N 110 0EK CG3 HG21 SING N N 111 0EK CG3 HG3 SING N N 112 0EK CD CE SING N N 113 0EK CD HD24 SING N N 114 0EK CD HD3 SING N N 115 0EK CE NZ SING N N 116 0EK CE HE24 SING N N 117 0EK CE HE3 SING N N 118 0EK NZ HZ1 SING N N 119 0EK NZ HZ21 SING N N 120 0EK NZ HZ31 SING N N 121 0EK N4 CA4 SING N N 122 0EK N4 H4 SING N N 123 0EK CA4 C8 SING N N 124 0EK CA4 CB4 SING N N 125 0EK CA4 HA4 SING N N 126 0EK C8 O6 DOUB N N 127 0EK C8 OXT SING N N 128 0EK CB4 CG4 SING N N 129 0EK CB4 HB26 SING N N 130 0EK CB4 HB34 SING N N 131 0EK CG4 CD12 DOUB Y N 132 0EK CG4 CD23 SING Y N 133 0EK CD12 CE13 SING Y N 134 0EK CD12 HD14 SING N N 135 0EK CD23 CE22 DOUB Y N 136 0EK CD23 HD25 SING N N 137 0EK CE13 CZ2 DOUB Y N 138 0EK CE13 HE14 SING N N 139 0EK CE22 CZ2 SING Y N 140 0EK CE22 HE25 SING N N 141 0EK CZ2 HZ4 SING N N 142 0EK OXT HXT SING N N 143 0EK C N SING N N 144 0EK C4 N1 SING N N 145 0EK C5 N2 SING N N 146 0EK C6 N3 SING N N 147 0EK C7 N4 SING N N 148 # # 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 0EK SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4" 0EK SMILES_CANONICAL CACTVS 3.341 "CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc4ccccc4)C(O)=O" 0EK SMILES CACTVS 3.341 "CC(C)CN(C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](Cc4ccccc4)C(O)=O" 0EK InChI InChI 1.03 "InChI=1S/C50H75N9O9/c1-33(2)30-59(48(66)57-38(23-15-16-24-51)44(61)56-42(47(64)65)27-36-21-13-8-14-22-36)31-43(60)39(25-34-17-9-6-10-18-34)54-46(63)41(28-37-29-52-32-53-37)55-45(62)40(26-35-19-11-7-12-20-35)58-49(67)68-50(3,4)5/h7-8,11-14,19-22,29,32-34,38-43,60H,6,9-10,15-18,23-28,30-31,51H2,1-5H3,(H,52,53)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H,58,67)(H,64,65)/p+2/t38-,39-,40-,41-,42-,43-/m0/s1" 0EK InChIKey InChI 1.03 QBCYEBFUOBJJAC-KHVQSSSXSA-P # # 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 0EK "SYSTEMATIC NAME" ACDLabs 10.04 "6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine" 0EK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5S)-5-[[[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]butyl]-(2-methylpropyl)carbamoyl]amino]-6-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-6-oxo-hexyl]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0EK "Create component" 2008-09-14 RCSB 0EK "Modify aromatic_flag" 2011-06-04 RCSB 0EK "Modify descriptor" 2011-06-04 RCSB 0EK "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0EK _pdbx_chem_comp_synonyms.name "CP-69,799" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##