data_5FE
# 
_chem_comp.id                                    5FE 
_chem_comp.name                                  "5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H47 F6 N5 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-16 
_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                        723.702 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5FE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XE5 
_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 
5FE F6   F6   F 0 1 N N N 56.503 16.013 12.035 8.807   -0.797 -3.275 F6   5FE 1  
5FE C25  C25  C 0 1 N N N 55.252 15.652 11.807 8.025   -0.048 -2.389 C25  5FE 2  
5FE F4   F4   F 0 1 N N N 54.693 16.614 11.081 6.862   0.378  -3.040 F4   5FE 3  
5FE F5   F5   F 0 1 N N N 54.610 15.552 12.956 8.751   1.066  -1.954 F5   5FE 4  
5FE C4   C4   C 0 1 N N R 55.238 14.294 11.082 7.648   -0.912 -1.185 C4   5FE 5  
5FE C3   C3   C 0 1 N N S 53.836 13.697 10.842 8.919   -1.378 -0.473 C3   5FE 6  
5FE O3   O3   O 0 1 N N N 53.076 14.549 9.990  9.660   -0.240 -0.029 O3   5FE 7  
5FE C2   C2   C 0 1 N N N 53.910 12.263 10.276 8.542   -2.243 0.731  C2   5FE 8  
5FE C1   C1   C 0 1 N N N 52.772 11.876 9.331  9.792   -2.802 1.360  C1   5FE 9  
5FE O2   O2   O 0 1 N N N 52.997 10.912 8.545  10.874  -2.536 0.892  O2   5FE 10 
5FE O1   O1   O 0 1 N N N 51.674 12.517 9.354  9.704   -3.596 2.439  O1   5FE 11 
5FE CA   CA   C 0 1 N N N 50.662 11.775 9.261  10.909  -4.134 3.044  CA   5FE 12 
5FE N5   N5   N 0 1 N N N 55.905 14.481 9.812  6.828   -0.128 -0.258 N5   5FE 13 
5FE C6   C6   C 0 1 N N N 57.155 13.848 9.435  5.497   -0.037 -0.446 C6   5FE 14 
5FE O6   O6   O 0 1 N N N 57.748 13.066 10.181 4.977   -0.605 -1.384 O6   5FE 15 
5FE C7   C7   C 0 1 N N S 57.631 14.084 8.002  4.654   0.770  0.507  C7   5FE 16 
5FE C29  C29  C 0 1 N N N 57.119 12.990 7.064  4.789   0.196  1.919  C29  5FE 17 
5FE N8   N8   N 0 1 N N N 59.079 14.218 7.959  3.252   0.712  0.089  N8   5FE 18 
5FE C9   C9   C 0 1 N N N 59.808 15.231 8.711  2.404   1.702  0.433  C9   5FE 19 
5FE O9   O9   O 0 1 N N N 59.227 16.045 9.441  2.803   2.641  1.089  O9   5FE 20 
5FE C10  C10  C 0 1 N N N 61.326 15.110 8.784  0.961   1.642  0.002  C10  5FE 21 
5FE C11  C11  C 0 1 N N S 62.027 15.747 7.582  0.223   2.878  0.520  C11  5FE 22 
5FE O11  O11  O 0 1 N N N 63.365 15.264 7.560  0.192   2.851  1.949  O11  5FE 23 
5FE C12  C12  C 0 1 N N R 61.986 17.291 7.636  -1.208  2.881  -0.020 C12  5FE 24 
5FE C13  C13  C 0 1 N N N 62.148 17.997 6.276  -1.947  4.117  0.498  C13  5FE 25 
5FE F3   F3   F 0 1 N N N 61.938 19.302 6.424  -1.283  5.271  0.067  F3   5FE 26 
5FE F2   F2   F 0 1 N N N 61.257 17.495 5.434  -3.256  4.120  0.003  F2   5FE 27 
5FE F1   F1   F 0 1 N N N 63.364 17.828 5.777  -1.977  4.091  1.896  F1   5FE 28 
5FE N14  N14  N 0 1 N N N 62.992 17.762 8.571  -1.903  1.673  0.431  N14  5FE 29 
5FE C15  C15  C 0 1 N N N 62.718 18.768 9.575  -2.943  1.189  -0.278 C15  5FE 30 
5FE O15  O15  O 0 1 N N N 61.609 19.308 9.651  -3.242  1.695  -1.339 O15  5FE 31 
5FE C16  C16  C 0 1 N N S 63.879 19.202 10.472 -3.734  0.019  0.248  C16  5FE 32 
5FE C33  C33  C 0 1 N N N 63.579 18.924 11.953 -3.107  -1.285 -0.248 C33  5FE 33 
5FE C35  C35  C 0 1 N N N 64.713 19.402 12.859 -1.711  -1.442 0.358  C35  5FE 34 
5FE C34  C34  C 0 1 N N N 63.253 17.450 12.207 -3.983  -2.466 0.176  C34  5FE 35 
5FE N17  N17  N 0 1 N N N 64.122 20.611 10.188 -5.116  0.110  -0.230 N17  5FE 36 
5FE C18  C18  C 0 1 N N N 65.370 21.139 9.663  -6.109  -0.481 0.464  C18  5FE 37 
5FE O18  O18  O 0 1 N N N 66.333 20.411 9.474  -5.874  -1.004 1.533  O18  5FE 38 
5FE C19  C19  C 0 1 N N S 65.406 22.539 9.046  -7.511  -0.491 -0.088 C19  5FE 39 
5FE C36  C36  C 0 1 N N N 65.560 22.513 7.515  -8.253  0.762  0.382  C36  5FE 40 
5FE C38  C38  C 0 1 N N N 65.636 23.922 6.917  -7.545  2.007  -0.157 C38  5FE 41 
5FE C37  C37  C 0 1 N N N 64.442 21.706 6.853  -9.692  0.728  -0.139 C37  5FE 42 
5FE N20  N20  N 0 1 N N N 66.513 23.216 9.704  -8.216  -1.683 0.390  N20  5FE 43 
5FE C21  C21  C 0 1 N N N 66.331 24.072 10.861 -9.247  -2.185 -0.318 C21  5FE 44 
5FE O21  O21  O 0 1 N N N 65.206 24.341 11.270 -9.591  -1.650 -1.351 O21  5FE 45 
5FE C22  C22  C 0 1 N N N 67.494 24.135 11.844 -9.971  -3.412 0.173  C22  5FE 46 
5FE C23  C23  C 0 1 N N N 67.246 23.428 13.177 -11.090 -3.770 -0.807 C23  5FE 47 
5FE C39  C39  C 0 1 N N N 68.364 23.778 14.155 -11.745 -5.084 -0.376 C39  5FE 48 
5FE C24  C24  C 0 1 N N N 67.090 21.915 13.010 -12.139 -2.656 -0.813 C24  5FE 49 
5FE H4   H4   H 0 1 N N N 55.754 13.559 11.743 7.082   -1.781 -1.524 H4   5FE 50 
5FE H3   H3   H 0 1 N N N 53.320 13.628 11.828 9.529   -1.962 -1.163 H3   5FE 51 
5FE HO3  HO3  H 0 1 N N N 52.212 14.181 9.842  9.087   0.248  0.578  HO3  5FE 52 
5FE H21  1H2  H 0 1 N N N 54.894 12.097 9.779  7.902   -3.063 0.404  H21  5FE 53 
5FE H22  2H2  H 0 1 N N N 53.984 11.525 11.108 8.008   -1.635 1.462  H22  5FE 54 
5FE HA1  1HA  H 0 1 N N N 49.699 12.337 9.281  10.640  -4.750 3.902  HA1  5FE 55 
5FE HA2  2HA  H 0 1 N N N 50.725 11.130 8.353  11.442  -4.742 2.314  HA2  5FE 56 
5FE HA3  3HA  H 0 1 N N N 50.676 10.985 10.048 11.548  -3.315 3.372  HA3  5FE 57 
5FE HN5  HN5  H 0 1 N N N 55.463 15.102 9.134  7.244   0.326  0.491  HN5  5FE 58 
5FE H7   H7   H 0 1 N N N 57.199 15.045 7.637  4.992   1.807  0.503  H7   5FE 59 
5FE H291 1H29 H 0 0 N N N 57.466 13.162 6.018  5.833   0.239  2.230  H291 5FE 60 
5FE H292 2H29 H 0 0 N N N 57.398 11.973 7.427  4.180   0.780  2.609  H292 5FE 61 
5FE H293 3H29 H 0 0 N N N 56.009 12.890 7.116  4.452   -0.840 1.923  H293 5FE 62 
5FE HN8  HN8  H 0 1 N N N 59.608 13.571 7.374  2.933   -0.038 -0.437 HN8  5FE 63 
5FE H101 1H10 H 0 0 N N N 61.715 15.527 9.741  0.908   1.617  -1.086 H101 5FE 64 
5FE H102 2H10 H 0 0 N N N 61.637 14.046 8.911  0.497   0.744  0.410  H102 5FE 65 
5FE H11  H11  H 0 1 N N N 61.495 15.463 6.643  0.740   3.777  0.185  H11  5FE 66 
5FE H1   H1   H 0 1 N N N 63.800 15.659 6.813  -0.272  2.042  2.203  H1   5FE 67 
5FE H12  H12  H 0 1 N N N 60.959 17.560 7.976  -1.185  2.902  -1.110 H12  5FE 68 
5FE H14  H14  H 0 1 N N N 63.931 17.369 8.520  -1.615  1.221  1.239  H14  5FE 69 
5FE H16  H16  H 0 1 N N N 64.801 18.613 10.257 -3.725  0.035  1.338  H16  5FE 70 
5FE H33  H33  H 0 1 N N N 62.668 19.513 12.210 -3.031  -1.261 -1.335 H33  5FE 71 
5FE H351 1H35 H 0 0 N N N 64.495 19.200 13.933 -1.785  -1.447 1.445  H351 5FE 72 
5FE H352 2H35 H 0 0 N N N 65.690 18.962 12.552 -1.272  -2.381 0.020  H352 5FE 73 
5FE H353 3H35 H 0 0 N N N 64.944 20.478 12.686 -1.081  -0.612 0.040  H353 5FE 74 
5FE H341 1H34 H 0 0 N N N 63.035 17.248 13.281 -4.978  -2.353 -0.255 H341 5FE 75 
5FE H342 2H34 H 0 0 N N N 62.419 17.102 11.553 -3.536  -3.395 -0.177 H342 5FE 76 
5FE H343 3H34 H 0 0 N N N 64.063 16.785 11.827 -4.059  -2.490 1.263  H343 5FE 77 
5FE H17  H17  H 0 1 N N N 63.367 21.272 10.369 -5.316  0.595  -1.046 H17  5FE 78 
5FE H19  H19  H 0 1 N N N 64.442 23.075 9.206  -7.473  -0.503 -1.177 H19  5FE 79 
5FE H36  H36  H 0 1 N N N 66.529 22.005 7.301  -8.262  0.792  1.471  H36  5FE 80 
5FE H381 1H38 H 0 0 N N N 65.747 23.903 5.807  -7.495  1.954  -1.245 H381 5FE 81 
5FE H382 2H38 H 0 0 N N N 64.758 24.538 7.223  -8.100  2.897  0.138  H382 5FE 82 
5FE H383 3H38 H 0 0 N N N 66.447 24.519 7.394  -6.536  2.056  0.251  H383 5FE 83 
5FE H371 1H37 H 0 0 N N N 64.553 21.687 5.743  -10.196 -0.158 0.245  H371 5FE 84 
5FE H372 2H37 H 0 0 N N N 64.378 20.675 7.274  -10.220 1.621  0.196  H372 5FE 85 
5FE H373 3H37 H 0 0 N N N 63.435 22.078 7.155  -9.683  0.698  -1.228 H373 5FE 86 
5FE H20  H20  H 0 1 N N N 67.456 23.085 9.338  -7.940  -2.111 1.215  H20  5FE 87 
5FE H221 1H22 H 0 0 N N N 68.423 23.745 11.367 -9.270  -4.244 0.244  H221 5FE 88 
5FE H222 2H22 H 0 0 N N N 67.795 25.194 12.018 -10.399 -3.213 1.155  H222 5FE 89 
5FE H23  H23  H 0 1 N N N 66.277 23.791 13.592 -10.674 -3.883 -1.808 H23  5FE 90 
5FE H391 1H39 H 0 0 N N N 68.183 23.262 15.127 -12.161 -4.972 0.625  H391 5FE 91 
5FE H392 2H39 H 0 0 N N N 69.373 23.551 13.739 -12.542 -5.339 -1.074 H392 5FE 92 
5FE H393 3H39 H 0 0 N N N 68.486 24.879 14.278 -10.997 -5.878 -0.372 H393 5FE 93 
5FE H241 1H24 H 0 0 N N N 66.909 21.399 13.982 -11.672 -1.720 -1.120 H241 5FE 94 
5FE H242 2H24 H 0 0 N N N 66.292 21.671 12.270 -12.936 -2.911 -1.511 H242 5FE 95 
5FE H243 3H24 H 0 0 N N N 67.965 21.475 12.477 -12.555 -2.543 0.188  H243 5FE 96 
# 
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 
5FE F6  C25  SING N N 1  
5FE C25 F4   SING N N 2  
5FE C25 F5   SING N N 3  
5FE C25 C4   SING N N 4  
5FE C4  C3   SING N N 5  
5FE C4  N5   SING N N 6  
5FE C4  H4   SING N N 7  
5FE C3  O3   SING N N 8  
5FE C3  C2   SING N N 9  
5FE C3  H3   SING N N 10 
5FE O3  HO3  SING N N 11 
5FE C2  C1   SING N N 12 
5FE C2  H21  SING N N 13 
5FE C2  H22  SING N N 14 
5FE C1  O2   DOUB N N 15 
5FE C1  O1   SING N N 16 
5FE O1  CA   SING N N 17 
5FE CA  HA1  SING N N 18 
5FE CA  HA2  SING N N 19 
5FE CA  HA3  SING N N 20 
5FE N5  C6   SING N N 21 
5FE N5  HN5  SING N N 22 
5FE C6  O6   DOUB N N 23 
5FE C6  C7   SING N N 24 
5FE C7  C29  SING N N 25 
5FE C7  N8   SING N N 26 
5FE C7  H7   SING N N 27 
5FE C29 H291 SING N N 28 
5FE C29 H292 SING N N 29 
5FE C29 H293 SING N N 30 
5FE N8  C9   SING N N 31 
5FE N8  HN8  SING N N 32 
5FE C9  O9   DOUB N N 33 
5FE C9  C10  SING N N 34 
5FE C10 C11  SING N N 35 
5FE C10 H101 SING N N 36 
5FE C10 H102 SING N N 37 
5FE C11 O11  SING N N 38 
5FE C11 C12  SING N N 39 
5FE C11 H11  SING N N 40 
5FE O11 H1   SING N N 41 
5FE C12 C13  SING N N 42 
5FE C12 N14  SING N N 43 
5FE C12 H12  SING N N 44 
5FE C13 F3   SING N N 45 
5FE C13 F2   SING N N 46 
5FE C13 F1   SING N N 47 
5FE N14 C15  SING N N 48 
5FE N14 H14  SING N N 49 
5FE C15 O15  DOUB N N 50 
5FE C15 C16  SING N N 51 
5FE C16 C33  SING N N 52 
5FE C16 N17  SING N N 53 
5FE C16 H16  SING N N 54 
5FE C33 C35  SING N N 55 
5FE C33 C34  SING N N 56 
5FE C33 H33  SING N N 57 
5FE C35 H351 SING N N 58 
5FE C35 H352 SING N N 59 
5FE C35 H353 SING N N 60 
5FE C34 H341 SING N N 61 
5FE C34 H342 SING N N 62 
5FE C34 H343 SING N N 63 
5FE N17 C18  SING N N 64 
5FE N17 H17  SING N N 65 
5FE C18 O18  DOUB N N 66 
5FE C18 C19  SING N N 67 
5FE C19 C36  SING N N 68 
5FE C19 N20  SING N N 69 
5FE C19 H19  SING N N 70 
5FE C36 C38  SING N N 71 
5FE C36 C37  SING N N 72 
5FE C36 H36  SING N N 73 
5FE C38 H381 SING N N 74 
5FE C38 H382 SING N N 75 
5FE C38 H383 SING N N 76 
5FE C37 H371 SING N N 77 
5FE C37 H372 SING N N 78 
5FE C37 H373 SING N N 79 
5FE N20 C21  SING N N 80 
5FE N20 H20  SING N N 81 
5FE C21 O21  DOUB N N 82 
5FE C21 C22  SING N N 83 
5FE C22 C23  SING N N 84 
5FE C22 H221 SING N N 85 
5FE C22 H222 SING N N 86 
5FE C23 C39  SING N N 87 
5FE C23 C24  SING N N 88 
5FE C23 H23  SING N N 89 
5FE C39 H391 SING N N 90 
5FE C39 H392 SING N N 91 
5FE C39 H393 SING N N 92 
5FE C24 H241 SING N N 93 
5FE C24 H242 SING N N 94 
5FE C24 H243 SING N N 95 
# 
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 
5FE SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(O)CC(=O)OC)C(F)(F)F)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F 
5FE InChI            InChI                1.02b 
;InChI=1/C29H47F6N5O9/c1-12(2)9-18(43)37-21(13(3)4)26(47)38-22(14(5)6)27(48)40-23(28(30,31)32)16(41)10-19(44)36-15(7)25(46)39-24(29(33,34)35)17(42)11-20(45)49-8/h12-17,21-24,41-42H,9-11H2,1-8H3,(H,36,44)(H,37,43)(H,38,47)(H,39,46)(H,40,48)/t15-,16-,17-,21-,22-,23+,24+/m0/s1/f/h36-40H
;
5FE InChIKey         InChI                1.02b DBMUWIXNLHQYDY-JZBCLGIKDN 
5FE SMILES_CANONICAL CACTVS               3.341 COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F 
5FE SMILES           CACTVS               3.341 COC(=O)C[CH](O)[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F 
5FE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](CC(=O)N[C@@H](C)C(=O)N[C@H]([C@H](CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F 
5FE SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)OC)O)C(F)(F)F)O)C(F)(F)F 
# 
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 
5FE "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-6,9-bis(1-methylethyl)-4,7,10,15,18-pentaoxo-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)" 
5FE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"methyl (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoate" 
# 
