data_MRT # _chem_comp.id MRT _chem_comp.name "(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C56 H66 N6 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 1031.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRT _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 2ZLG _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 MRT O1 O1 O 0 1 N N N 11.878 19.023 -1.968 -8.693 0.961 0.860 O1 MRT 1 MRT O2 O2 O 0 1 N N N 10.992 20.440 -3.532 -9.283 -0.545 -0.660 O2 MRT 2 MRT C3 C3 C 0 1 N N N 10.573 21.797 -3.427 -10.363 -0.959 0.218 C3 MRT 3 MRT C4 C4 C 0 1 N N N 11.766 22.629 -3.875 -11.151 -2.093 -0.443 C4 MRT 4 MRT C5 C5 C 0 1 Y N N 11.570 24.054 -3.617 -12.350 -2.452 0.400 C5 MRT 5 MRT C6 C6 C 0 1 Y N N 11.409 24.664 -2.383 -13.449 -1.724 0.804 C6 MRT 6 MRT C7 C7 C 0 1 Y N N 11.237 26.045 -2.373 -14.420 -2.316 1.592 C7 MRT 7 MRT C8 C8 C 0 1 Y N N 11.229 26.774 -3.566 -14.292 -3.638 1.975 C8 MRT 8 MRT C9 C9 C 0 1 Y N N 11.869 22.643 -5.334 -10.304 -3.339 -0.516 C9 MRT 9 MRT C10 C10 C 0 1 Y N N 12.062 21.553 -6.167 -9.104 -3.609 -1.140 C10 MRT 10 MRT C11 C11 C 0 1 Y N N 12.130 21.795 -7.536 -8.538 -4.868 -1.039 C11 MRT 11 MRT C12 C12 C 0 1 Y N N 12.007 23.090 -8.044 -9.175 -5.858 -0.314 C12 MRT 12 MRT C13 C13 C 0 1 Y N N 11.812 24.180 -7.197 -10.376 -5.598 0.313 C13 MRT 13 MRT C14 C14 C 0 1 Y N N 11.749 23.914 -5.841 -10.952 -4.330 0.217 C14 MRT 14 MRT C15 C15 C 0 1 Y N N 11.567 24.782 -4.786 -12.211 -3.784 0.781 C15 MRT 15 MRT C16 C16 C 0 1 Y N N 11.398 26.153 -4.801 -13.195 -4.374 1.575 C16 MRT 16 MRT C17 C17 C 0 1 N N N 12.103 19.957 -2.719 -8.489 0.451 -0.224 C17 MRT 17 MRT C18 C18 C 0 1 N N N 16.412 21.554 -2.819 -4.179 2.205 0.422 C18 MRT 18 MRT C19 C19 C 0 1 N N N 15.848 20.290 -3.461 -5.180 1.477 -0.437 C19 MRT 19 MRT O20 O20 O 0 1 N N N 16.469 19.792 -4.395 -4.842 0.501 -1.063 O20 MRT 20 MRT C21 C21 C 0 1 N N R 14.566 19.617 -2.989 -6.603 1.967 -0.515 C21 MRT 21 MRT C22 C22 C 0 1 Y N N 14.898 18.749 -1.813 -6.683 3.128 -1.472 C22 MRT 22 MRT C23 C23 C 0 1 Y N N 16.076 18.005 -1.865 -6.402 2.940 -2.813 C23 MRT 23 MRT C24 C24 C 0 1 Y N N 16.434 17.172 -0.808 -6.475 4.005 -3.691 C24 MRT 24 MRT C25 C25 C 0 1 Y N N 15.620 17.068 0.316 -6.830 5.259 -3.228 C25 MRT 25 MRT C26 C26 C 0 1 Y N N 14.443 17.804 0.378 -7.112 5.447 -1.888 C26 MRT 26 MRT C27 C27 C 0 1 Y N N 14.091 18.637 -0.680 -7.043 4.380 -1.011 C27 MRT 27 MRT N28 N28 N 0 1 N N N 13.415 20.565 -2.844 -7.467 0.883 -0.990 N28 MRT 28 MRT C29 C29 C 0 1 N N N 13.671 21.554 -1.773 -7.221 0.268 -2.297 C29 MRT 29 MRT O30 O30 O 0 1 N N N 19.326 21.121 -2.271 -0.341 1.076 -0.302 O30 MRT 30 MRT C31 C31 C 0 1 N N N 19.171 21.726 -1.218 -0.498 2.034 0.425 C31 MRT 31 MRT C32 C32 C 0 1 N N S 17.791 21.941 -0.639 -1.844 2.289 1.055 C32 MRT 32 MRT C33 C33 C 0 1 N N N 17.800 21.265 0.734 -1.816 1.837 2.516 C33 MRT 33 MRT C34 C34 C 0 1 N N N 16.436 21.276 1.411 -0.766 2.645 3.281 C34 MRT 34 MRT C35 C35 C 0 1 N N N 16.294 22.464 2.352 -1.194 4.113 3.339 C35 MRT 35 MRT C36 C36 C 0 1 N N N 16.202 19.983 2.179 -0.634 2.095 4.702 C36 MRT 36 MRT N37 N37 N 0 1 N N N 16.678 21.371 -1.396 -2.875 1.536 0.329 N37 MRT 37 MRT N38 N38 N 0 1 N N N 20.198 22.209 -0.504 0.530 2.870 0.670 N38 MRT 38 MRT C39 C39 C 0 1 N N S 21.589 22.057 -0.933 1.804 2.689 -0.030 C39 MRT 39 MRT C40 C40 C 0 1 N N N 21.811 22.949 -2.157 2.578 4.009 -0.030 C40 MRT 40 MRT C41 C41 C 0 1 N N N 21.798 24.424 -1.818 1.819 5.036 -0.829 C41 MRT 41 MRT O42 O42 O 0 1 N N N 22.649 24.881 -1.021 2.354 6.248 -1.044 O42 MRT 42 MRT O43 O43 O 0 1 N N N 20.934 25.143 -2.368 0.728 4.769 -1.275 O43 MRT 43 MRT C44 C44 C 0 1 N N N 22.578 22.415 0.148 2.616 1.630 0.670 C44 MRT 44 MRT O45 O45 O 0 1 N N N 22.186 22.841 1.222 2.174 1.081 1.657 O45 MRT 45 MRT N46 N46 N 0 1 N N N 23.873 22.238 -0.139 3.833 1.294 0.199 N46 MRT 46 MRT C47 C47 C 0 1 N N S 24.944 22.531 0.813 4.623 0.264 0.880 C47 MRT 47 MRT C48 C48 C 0 1 N N N 25.531 21.180 1.218 4.207 -1.117 0.371 C48 MRT 48 MRT C49 C49 C 0 1 N N N 26.441 21.316 2.437 2.758 -1.395 0.778 C49 MRT 49 MRT C50 C50 C 0 1 N N N 25.653 21.712 3.681 2.341 -2.777 0.269 C50 MRT 50 MRT C51 C51 C 0 1 N N N 24.548 20.700 3.965 2.460 -2.816 -1.255 C51 MRT 51 MRT C52 C52 C 0 1 N N N 23.636 20.546 2.754 3.908 -2.538 -1.662 C52 MRT 52 MRT C53 C53 C 0 1 N N N 24.438 20.158 1.515 4.325 -1.156 -1.154 C53 MRT 53 MRT C54 C54 C 0 1 N N N 26.031 23.408 0.237 6.087 0.484 0.595 C54 MRT 54 MRT O55 O55 O 0 1 N N N 26.889 23.881 0.973 6.427 1.289 -0.245 O55 MRT 55 MRT N56 N56 N 0 1 N N N 26.004 23.641 -1.084 7.017 -0.214 1.275 N56 MRT 56 MRT C57 C57 C 0 1 N N S 26.984 24.500 -1.750 8.433 -0.090 0.918 C57 MRT 57 MRT C58 C58 C 0 1 N N N 26.869 24.228 -3.248 9.185 0.611 2.050 C58 MRT 58 MRT C59 C59 C 0 1 N N N 25.700 24.982 -3.840 8.680 2.024 2.190 C59 MRT 59 MRT O60 O60 O 0 1 N N N 25.914 26.084 -4.398 9.116 2.796 3.197 O60 MRT 60 MRT O61 O61 O 0 1 N N N 24.559 24.470 -3.764 7.883 2.462 1.395 O61 MRT 61 MRT C62 C62 C 0 1 N N N 26.629 25.917 -1.400 9.018 -1.462 0.699 C62 MRT 62 MRT O63 O63 O 0 1 N N N 27.184 26.886 -1.892 8.321 -2.446 0.829 O63 MRT 63 MRT N64 N64 N 0 1 N N N 25.643 25.946 -0.509 10.315 -1.594 0.359 N64 MRT 64 MRT C65 C65 C 0 1 N N S 24.980 27.034 0.171 10.884 -2.927 0.146 C65 MRT 65 MRT C66 C66 C 0 1 N N N 26.062 27.879 0.766 11.321 -3.503 1.468 C66 MRT 66 MRT O67 O67 O 0 1 N N N 25.933 29.132 0.781 11.173 -2.866 2.484 O67 MRT 67 MRT O68 O68 O 0 1 N N N 27.074 27.270 1.212 11.876 -4.725 1.518 O68 MRT 68 MRT C69 C69 C 0 1 N N N 24.243 26.212 1.200 12.090 -2.824 -0.789 C69 MRT 69 MRT C70 C70 C 0 1 Y N N 24.082 26.397 2.661 11.633 -2.364 -2.150 C70 MRT 70 MRT C71 C71 C 0 1 Y N N 24.588 27.488 3.352 11.583 -1.014 -2.442 C71 MRT 71 MRT C72 C72 C 0 1 Y N N 24.389 27.591 4.721 11.163 -0.592 -3.690 C72 MRT 72 MRT C73 C73 C 0 1 Y N N 23.682 26.608 5.397 10.795 -1.521 -4.646 C73 MRT 73 MRT C74 C74 C 0 1 Y N N 23.171 25.514 4.711 10.846 -2.871 -4.353 C74 MRT 74 MRT C75 C75 C 0 1 Y N N 23.374 25.413 3.342 11.269 -3.293 -3.107 C75 MRT 75 MRT H3 H3 H 0 1 N N N 9.701 21.987 -4.070 -9.950 -1.307 1.164 H3 MRT 76 MRT H3A H3A H 0 1 N N N 10.266 22.048 -2.401 -11.027 -0.114 0.400 H3A MRT 77 MRT H4 H4 H 0 1 N N N 12.622 22.187 -3.343 -11.469 -1.795 -1.442 H4 MRT 78 MRT H6 H6 H 0 1 N N N 11.417 24.091 -1.467 -13.551 -0.691 0.506 H6 MRT 79 MRT H7 H7 H 0 1 N N N 11.108 26.560 -1.432 -15.281 -1.744 1.908 H7 MRT 80 MRT H8 H8 H 0 1 N N N 11.088 27.844 -3.529 -15.052 -4.097 2.590 H8 MRT 81 MRT H10 H10 H 0 1 N N N 12.156 20.553 -5.769 -8.606 -2.836 -1.707 H10 MRT 82 MRT H11 H11 H 0 1 N N N 12.280 20.969 -8.215 -7.599 -5.077 -1.529 H11 MRT 83 MRT H12 H12 H 0 1 N N N 12.064 23.250 -9.111 -8.730 -6.840 -0.239 H12 MRT 84 MRT H13 H13 H 0 1 N N N 11.715 25.185 -7.581 -10.869 -6.374 0.879 H13 MRT 85 MRT H16 H16 H 0 1 N N N 11.397 26.715 -5.723 -13.098 -5.407 1.878 H16 MRT 86 MRT H18 H18 H 0 1 N N N 17.355 21.814 -3.323 -4.085 3.235 0.077 H18 MRT 87 MRT H18A H18A H 0 0 N N N 15.665 22.354 -2.927 -4.517 2.199 1.459 H18A MRT 88 MRT H21 H21 H 0 1 N N N 14.166 18.946 -3.763 -6.932 2.287 0.473 H21 MRT 89 MRT H23 H23 H 0 1 N N N 16.716 18.075 -2.732 -6.124 1.961 -3.174 H23 MRT 90 MRT H24 H24 H 0 1 N N N 17.350 16.602 -0.861 -6.254 3.858 -4.737 H24 MRT 91 MRT H25 H25 H 0 1 N N N 15.901 16.420 1.133 -6.886 6.091 -3.914 H25 MRT 92 MRT H26 H26 H 0 1 N N N 13.803 17.730 1.245 -7.389 6.426 -1.527 H26 MRT 93 MRT H27 H27 H 0 1 N N N 13.176 19.208 -0.623 -7.268 4.527 0.035 H27 MRT 94 MRT H29 H29 H 0 1 N N N 13.735 21.038 -0.804 -7.825 0.770 -3.053 H29 MRT 95 MRT H29A H29A H 0 0 N N N 14.619 22.074 -1.974 -6.166 0.366 -2.551 H29A MRT 96 MRT H29B H29B H 0 0 N N N 12.850 22.285 -1.745 -7.490 -0.787 -2.258 H29B MRT 97 MRT H32 H32 H 0 1 N N N 17.616 23.027 -0.635 -2.070 3.354 1.008 H32 MRT 98 MRT H33 H33 H 0 1 N N N 18.112 20.218 0.602 -2.796 1.999 2.965 H33 MRT 99 MRT H33A H33A H 0 0 N N N 18.493 21.829 1.376 -1.566 0.778 2.565 H33A MRT 100 MRT H34 H34 H 0 1 N N N 15.678 21.365 0.619 0.194 2.567 2.770 H34 MRT 101 MRT H35 H35 H 0 1 N N N 16.260 22.107 3.392 -0.413 4.700 3.822 H35 MRT 102 MRT H35A H35A H 0 0 N N N 17.154 23.138 2.224 -1.355 4.485 2.327 H35A MRT 103 MRT H35B H35B H 0 0 N N N 15.365 23.006 2.120 -2.119 4.199 3.909 H35B MRT 104 MRT H36 H36 H 0 1 N N N 16.146 19.142 1.473 -0.329 1.050 4.661 H36 MRT 105 MRT H36A H36A H 0 0 N N N 17.033 19.818 2.880 0.115 2.671 5.247 H36A MRT 106 MRT H36B H36B H 0 0 N N N 15.258 20.055 2.739 -1.594 2.174 5.212 H36B MRT 107 MRT HN37 HN37 H 0 0 N N N 15.864 21.737 -0.946 -2.931 0.586 0.663 HN37 MRT 108 MRT HN38 HN38 H 0 0 N N N 20.007 22.690 0.352 0.426 3.591 1.310 HN38 MRT 109 MRT H39 H39 H 0 1 N N N 21.761 20.998 -1.174 1.613 2.380 -1.058 H39 MRT 110 MRT H40 H40 H 0 1 N N N 22.790 22.702 -2.593 2.696 4.360 0.995 H40 MRT 111 MRT H40A H40A H 0 0 N N N 20.986 22.762 -2.860 3.560 3.854 -0.477 H40A MRT 112 MRT HO42 HO42 H 0 0 N N N 22.520 25.817 -0.922 1.829 6.874 -1.562 HO42 MRT 113 MRT HN46 HN46 H 0 0 N N N 24.119 21.890 -1.044 4.187 1.733 -0.590 HN46 MRT 114 MRT H47 H47 H 0 1 N N N 24.531 23.091 1.665 4.449 0.324 1.954 H47 MRT 115 MRT H48 H48 H 0 1 N N N 26.124 20.823 0.363 4.858 -1.876 0.806 H48 MRT 116 MRT H49 H49 H 0 1 N N N 26.933 20.350 2.622 2.674 -1.367 1.864 H49 MRT 117 MRT H49A H49A H 0 0 N N N 27.181 22.103 2.231 2.107 -0.636 0.343 H49A MRT 118 MRT H50 H50 H 0 1 N N N 26.336 21.749 4.542 2.992 -3.535 0.704 H50 MRT 119 MRT H50A H50A H 0 0 N N N 25.195 22.698 3.511 1.309 -2.974 0.559 H50A MRT 120 MRT H51 H51 H 0 1 N N N 25.003 19.726 4.198 2.163 -3.800 -1.618 H51 MRT 121 MRT H51A H51A H 0 0 N N N 23.950 21.057 4.816 1.808 -2.057 -1.690 H51A MRT 122 MRT H52 H52 H 0 1 N N N 22.895 19.760 2.961 4.559 -3.297 -1.228 H52 MRT 123 MRT H52A H52A H 0 0 N N N 23.137 21.508 2.564 3.992 -2.566 -2.749 H52A MRT 124 MRT H53 H53 H 0 1 N N N 23.757 20.106 0.653 3.674 -0.398 -1.588 H53 MRT 125 MRT H53A H53A H 0 0 N N N 24.914 19.184 1.700 5.357 -0.959 -1.443 H53A MRT 126 MRT HN56 HN56 H 0 0 N N N 25.288 23.212 -1.634 6.750 -0.799 2.002 HN56 MRT 127 MRT H57 H57 H 0 1 N N N 28.022 24.311 -1.440 8.526 0.495 0.002 H57 MRT 128 MRT H58 H58 H 0 1 N N N 27.795 24.554 -3.744 9.021 0.073 2.983 H58 MRT 129 MRT H58A H58A H 0 0 N N N 26.710 23.150 -3.401 10.251 0.627 1.822 H58A MRT 130 MRT HO60 HO60 H 0 0 N N N 25.096 26.435 -4.731 8.764 3.695 3.246 HO60 MRT 131 MRT HN64 HN64 H 0 0 N N N 25.294 25.042 -0.263 10.872 -0.807 0.254 HN64 MRT 132 MRT H65 H65 H 0 1 N N N 24.333 27.718 -0.397 10.131 -3.576 -0.302 H65 MRT 133 MRT HO68 HO68 H 0 0 N N N 27.700 27.900 1.549 12.140 -5.052 2.388 HO68 MRT 134 MRT H69 H69 H 0 1 N N N 23.206 26.238 0.835 12.804 -2.107 -0.384 H69 MRT 135 MRT H69A H69A H 0 0 N N N 24.937 25.359 1.234 12.567 -3.800 -0.877 H69A MRT 136 MRT H71 H71 H 0 1 N N N 25.136 28.256 2.825 11.871 -0.289 -1.696 H71 MRT 137 MRT H72 H72 H 0 1 N N N 24.785 28.438 5.261 11.124 0.463 -3.918 H72 MRT 138 MRT H73 H73 H 0 1 N N N 23.528 26.694 6.463 10.467 -1.191 -5.620 H73 MRT 139 MRT H74 H74 H 0 1 N N N 22.621 24.749 5.238 10.557 -3.596 -5.100 H74 MRT 140 MRT H75 H75 H 0 1 N N N 22.980 24.565 2.802 11.313 -4.348 -2.880 H75 MRT 141 # 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 MRT O1 C17 DOUB N N 1 MRT O2 C3 SING N N 2 MRT O2 C17 SING N N 3 MRT C3 C4 SING N N 4 MRT C4 C5 SING N N 5 MRT C4 C9 SING N N 6 MRT C5 C6 DOUB Y N 7 MRT C5 C15 SING Y N 8 MRT C6 C7 SING Y N 9 MRT C7 C8 DOUB Y N 10 MRT C8 C16 SING Y N 11 MRT C9 C10 DOUB Y N 12 MRT C9 C14 SING Y N 13 MRT C10 C11 SING Y N 14 MRT C11 C12 DOUB Y N 15 MRT C12 C13 SING Y N 16 MRT C13 C14 DOUB Y N 17 MRT C14 C15 SING Y N 18 MRT C15 C16 DOUB Y N 19 MRT C17 N28 SING N N 20 MRT C18 C19 SING N N 21 MRT C18 N37 SING N N 22 MRT C19 O20 DOUB N N 23 MRT C19 C21 SING N N 24 MRT C21 C22 SING N N 25 MRT C21 N28 SING N N 26 MRT C22 C23 DOUB Y N 27 MRT C22 C27 SING Y N 28 MRT C23 C24 SING Y N 29 MRT C24 C25 DOUB Y N 30 MRT C25 C26 SING Y N 31 MRT C26 C27 DOUB Y N 32 MRT N28 C29 SING N N 33 MRT O30 C31 DOUB N N 34 MRT C31 C32 SING N N 35 MRT C31 N38 SING N N 36 MRT C32 C33 SING N N 37 MRT C32 N37 SING N N 38 MRT C33 C34 SING N N 39 MRT C34 C35 SING N N 40 MRT C34 C36 SING N N 41 MRT N38 C39 SING N N 42 MRT C39 C40 SING N N 43 MRT C39 C44 SING N N 44 MRT C40 C41 SING N N 45 MRT C41 O42 SING N N 46 MRT C41 O43 DOUB N N 47 MRT C44 O45 DOUB N N 48 MRT C44 N46 SING N N 49 MRT N46 C47 SING N N 50 MRT C47 C48 SING N N 51 MRT C47 C54 SING N N 52 MRT C48 C49 SING N N 53 MRT C48 C53 SING N N 54 MRT C49 C50 SING N N 55 MRT C50 C51 SING N N 56 MRT C51 C52 SING N N 57 MRT C52 C53 SING N N 58 MRT C54 O55 DOUB N N 59 MRT C54 N56 SING N N 60 MRT N56 C57 SING N N 61 MRT C57 C58 SING N N 62 MRT C57 C62 SING N N 63 MRT C58 C59 SING N N 64 MRT C59 O60 SING N N 65 MRT C59 O61 DOUB N N 66 MRT C62 O63 DOUB N N 67 MRT C62 N64 SING N N 68 MRT N64 C65 SING N N 69 MRT C65 C66 SING N N 70 MRT C65 C69 SING N N 71 MRT C66 O67 DOUB N N 72 MRT C66 O68 SING N N 73 MRT C69 C70 SING N N 74 MRT C70 C71 DOUB Y N 75 MRT C70 C75 SING Y N 76 MRT C71 C72 SING Y N 77 MRT C72 C73 DOUB Y N 78 MRT C73 C74 SING Y N 79 MRT C74 C75 DOUB Y N 80 MRT C3 H3 SING N N 81 MRT C3 H3A SING N N 82 MRT C4 H4 SING N N 83 MRT C6 H6 SING N N 84 MRT C7 H7 SING N N 85 MRT C8 H8 SING N N 86 MRT C10 H10 SING N N 87 MRT C11 H11 SING N N 88 MRT C12 H12 SING N N 89 MRT C13 H13 SING N N 90 MRT C16 H16 SING N N 91 MRT C18 H18 SING N N 92 MRT C18 H18A SING N N 93 MRT C21 H21 SING N N 94 MRT C23 H23 SING N N 95 MRT C24 H24 SING N N 96 MRT C25 H25 SING N N 97 MRT C26 H26 SING N N 98 MRT C27 H27 SING N N 99 MRT C29 H29 SING N N 100 MRT C29 H29A SING N N 101 MRT C29 H29B SING N N 102 MRT C32 H32 SING N N 103 MRT C33 H33 SING N N 104 MRT C33 H33A SING N N 105 MRT C34 H34 SING N N 106 MRT C35 H35 SING N N 107 MRT C35 H35A SING N N 108 MRT C35 H35B SING N N 109 MRT C36 H36 SING N N 110 MRT C36 H36A SING N N 111 MRT C36 H36B SING N N 112 MRT N37 HN37 SING N N 113 MRT N38 HN38 SING N N 114 MRT C39 H39 SING N N 115 MRT C40 H40 SING N N 116 MRT C40 H40A SING N N 117 MRT O42 HO42 SING N N 118 MRT N46 HN46 SING N N 119 MRT C47 H47 SING N N 120 MRT C48 H48 SING N N 121 MRT C49 H49 SING N N 122 MRT C49 H49A SING N N 123 MRT C50 H50 SING N N 124 MRT C50 H50A SING N N 125 MRT C51 H51 SING N N 126 MRT C51 H51A SING N N 127 MRT C52 H52 SING N N 128 MRT C52 H52A SING N N 129 MRT C53 H53 SING N N 130 MRT C53 H53A SING N N 131 MRT N56 HN56 SING N N 132 MRT C57 H57 SING N N 133 MRT C58 H58 SING N N 134 MRT C58 H58A SING N N 135 MRT O60 HO60 SING N N 136 MRT N64 HN64 SING N N 137 MRT C65 H65 SING N N 138 MRT O68 HO68 SING N N 139 MRT C69 H69 SING N N 140 MRT C69 H69A SING N N 141 MRT C71 H71 SING N N 142 MRT C72 H72 SING N N 143 MRT C73 H73 SING N N 144 MRT C74 H74 SING N N 145 MRT C75 H75 SING N N 146 # 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 MRT SMILES ACDLabs 10.04 "O=C(OCC3c1ccccc1c2ccccc23)N(C)C(c4ccccc4)C(=O)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc5ccccc5)CC(=O)O)C6CCCCC6)CC(=O)O)CC(C)C" MRT SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NCC(=O)[C@H](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4ccccc4)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C5CCCCC5)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc6ccccc6)C(O)=O" MRT SMILES CACTVS 3.341 "CC(C)C[CH](NCC(=O)[CH](N(C)C(=O)OCC1c2ccccc2c3ccccc13)c4ccccc4)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C5CCCCC5)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6ccccc6)C(O)=O" MRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NCC(=O)[C@@H](c3ccccc3)N(C)C(=O)OCC4c5ccccc5-c6c4cccc6" MRT SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C1CCCCC1)C(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)NCC(=O)C(c3ccccc3)N(C)C(=O)OCC4c5ccccc5-c6c4cccc6" MRT InChI InChI 1.03 ;InChI=1S/C56H66N6O13/c1-33(2)27-42(57-31-46(63)50(36-21-11-6-12-22-36)62(3)56(74)75-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)51(68)58-44(30-48(66)67)53(70)61-49(35-19-9-5-10-20-35)54(71)59-43(29-47(64)65)52(69)60-45(55(72)73)28-34-17-7-4-8-18-34/h4,6-8,11-18,21-26,33,35,41-45,49-50,57H,5,9-10,19-20,27-32H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)(H,66,67)(H,72,73)/t42-,43-,44-,45-,49-,50+/m0/s1 ; MRT InChIKey InChI 1.03 VHDDRUTXAIHKQU-NXKHAHLZSA-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 MRT "SYSTEMATIC NAME" ACDLabs 10.04 "(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non-preferred name)" MRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(3S)-4-[[(1S)-1-cyclohexyl-2-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-1,4-dioxo-butan-2-yl]amino]-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonyl-methyl-amino)-2-oxo-3-phenyl-propyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MRT "Create component" 2008-04-14 PDBJ MRT "Modify aromatic_flag" 2011-06-04 RCSB MRT "Modify descriptor" 2011-06-04 RCSB #