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                    2008-10-14 
_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 N N 7   
MRT C5  C15  SING N N 8   
MRT C6  C7   SING N 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 N N 13  
MRT C10 C11  SING Y N 14  
MRT C11 C12  DOUB N N 15  
MRT C12 C13  SING Y N 16  
MRT C13 C14  DOUB N N 17  
MRT C14 C15  SING Y N 18  
MRT C15 C16  DOUB Y N 19  
MRT C17 N28  SING Y N 20  
MRT C18 C19  SING N N 21  
MRT C18 N37  SING Y N 22  
MRT C19 O20  DOUB N N 23  
MRT C19 C21  SING Y N 24  
MRT C21 C22  SING N N 25  
MRT C21 N28  SING Y N 26  
MRT C22 C23  DOUB N N 27  
MRT C22 C27  SING N N 28  
MRT C23 C24  SING Y N 29  
MRT C24 C25  DOUB N N 30  
MRT C25 C26  SING N N 31  
MRT C26 C27  DOUB N 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 Y N 41  
MRT N38 C39  SING Y N 42  
MRT C39 C40  SING Y N 43  
MRT C39 C44  SING N N 44  
MRT C40 C41  SING Y N 45  
MRT C41 O42  SING N N 46  
MRT C41 O43  DOUB Y N 47  
MRT C44 O45  DOUB N N 48  
MRT C44 N46  SING Y 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 N N 75  
MRT C70 C75  SING N N 76  
MRT C71 C72  SING N N 77  
MRT C72 C73  DOUB N N 78  
MRT C73 C74  SING N N 79  
MRT C74 C75  DOUB N 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 Y N 136 
MRT N64 HN64 SING Y N 137 
MRT C65 H65  SING Y N 138 
MRT O68 HO68 SING N N 139 
MRT C69 H69  SING Y N 140 
MRT C69 H69A SING N N 141 
MRT C71 H71  SING Y N 142 
MRT C72 H72  SING N N 143 
MRT C73 H73  SING Y 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 InChI            InChI                1.02b 
;InChI=1/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/f/h58-61,64,66,72H
;
MRT InChIKey         InChI                1.02b VHDDRUTXAIHKQU-BVVJFCHCDO 
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 
# 
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
;
# 
