data_IPF
# 
_chem_comp.id                                    IPF 
_chem_comp.name                                  "N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C50 H64 N8 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-27 
_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                        905.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPF 
_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        2A1E 
_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 
IPF C1   C1   C 0 1 N N N 9.754  15.647 17.523 -5.863  -3.661 1.194  C1   IPF 1   
IPF O1   O1   O 0 1 N N N 10.798 15.087 17.240 -5.971  -2.789 2.030  O1   IPF 2   
IPF C2   C2   C 0 1 N N N 8.706  14.919 18.331 -6.054  -5.104 1.582  C2   IPF 3   
IPF N1   N1   N 0 1 N N N 9.446  16.888 17.152 -5.571  -3.339 -0.082 N1   IPF 4   
IPF C3   C3   C 0 1 N N S 10.391 17.796 16.565 -5.385  -1.936 -0.459 C3   IPF 5   
IPF C4   C4   C 0 1 N N N 9.720  18.645 15.463 -6.667  -1.154 -0.165 C4   IPF 6   
IPF C5   C5   C 0 1 Y N N 9.469  17.830 14.222 -7.778  -1.661 -1.048 C5   IPF 7   
IPF C6   C6   C 0 1 Y N N 8.234  17.505 13.717 -8.158  -1.146 -2.228 C6   IPF 8   
IPF N2   N2   N 0 1 Y N N 8.382  16.762 12.575 -9.200  -1.870 -2.740 N2   IPF 9   
IPF C7   C7   C 0 1 Y N N 9.708  16.574 12.300 -9.524  -2.895 -1.880 C7   IPF 10  
IPF C8   C8   C 0 1 Y N N 10.432 17.237 13.314 -8.644  -2.812 -0.785 C8   IPF 11  
IPF C9   C9   C 0 1 Y N N 11.822 17.169 13.213 -8.745  -3.732 0.261  C9   IPF 12  
IPF C10  C10  C 0 1 Y N N 12.459 16.487 12.177 -9.692  -4.716 0.210  C10  IPF 13  
IPF C11  C11  C 0 1 Y N N 11.711 15.843 11.198 -10.558 -4.805 -0.871 C11  IPF 14  
IPF C12  C12  C 0 1 Y N N 10.347 15.891 11.262 -10.480 -3.904 -1.910 C12  IPF 15  
IPF C13  C13  C 0 1 N N N 10.970 18.745 17.607 -4.246  -1.349 0.334  C13  IPF 16  
IPF O13  O13  O 0 1 N N N 10.222 19.365 18.327 -3.887  -1.880 1.363  O13  IPF 17  
IPF N3   N3   N 0 1 N N N 12.292 18.793 17.599 -3.626  -0.234 -0.101 N3   IPF 18  
IPF C14  C14  C 0 1 N N S 12.971 19.580 18.602 -2.518  0.336  0.670  C14  IPF 19  
IPF C15  C15  C 0 1 N N N 13.567 18.733 19.725 -1.214  -0.363 0.283  C15  IPF 20  
IPF C16  C16  C 0 1 N N N 14.361 19.647 20.612 -1.266  -1.825 0.732  C16  IPF 21  
IPF C17  C17  C 0 1 N N N 12.433 18.018 20.472 -1.034  -0.303 -1.235 C17  IPF 22  
IPF C18  C18  C 0 1 N N N 14.042 20.416 17.903 -2.405  1.809  0.373  C18  IPF 23  
IPF O18  O18  O 0 1 N N N 15.096 19.935 17.580 -3.043  2.295  -0.537 O18  IPF 24  
IPF N4   N4   N 0 1 N N N 13.661 21.672 17.716 -1.596  2.587  1.119  N4   IPF 25  
IPF C19  C19  C 0 1 N N S 14.524 22.697 17.203 -1.590  4.039  0.922  C19  IPF 26  
IPF C20  C20  C 0 1 N N N 13.832 23.355 16.030 -2.714  4.670  1.747  C20  IPF 27  
IPF C21  C21  C 0 1 Y N N 13.642 22.373 14.914 -4.047  4.215  1.211  C21  IPF 28  
IPF C22  C22  C 0 1 Y N N 12.412 21.841 14.707 -4.637  3.069  1.711  C22  IPF 29  
IPF C23  C23  C 0 1 Y N N 12.218 20.913 13.681 -5.860  2.651  1.220  C23  IPF 30  
IPF C24  C24  C 0 1 Y N N 13.263 20.595 12.855 -6.492  3.379  0.230  C24  IPF 31  
IPF C25  C25  C 0 1 Y N N 14.519 21.122 13.068 -5.902  4.525  -0.269 C25  IPF 32  
IPF C26  C26  C 0 1 Y N N 14.714 22.019 14.107 -4.681  4.946  0.225  C26  IPF 33  
IPF C27  C27  C 0 1 N N S 14.672 23.610 18.379 -0.244  4.609  1.373  C27  IPF 34  
IPF O27  O27  O 0 1 N N N 13.527 24.464 18.562 -0.259  6.032  1.236  O27  IPF 35  
IPF N5   N5   N 0 1 N N N 18.126 24.345 17.973 3.306   3.998  0.168  N5   IPF 36  
IPF C28  C28  C 0 1 N N S 17.026 23.655 18.604 2.219   4.602  0.952  C28  IPF 37  
IPF C29  C29  C 0 1 N N N 17.391 23.585 20.078 2.250   6.123  0.690  C29  IPF 38  
IPF C30  C30  C 0 1 N N N 18.291 24.705 20.328 3.707   6.363  0.213  C30  IPF 39  
IPF C31  C31  C 0 1 N N N 18.763 25.176 19.020 3.990   5.068  -0.588 C31  IPF 40  
IPF C32  C32  C 0 1 N N S 15.820 24.491 18.180 0.874   4.025  0.506  C32  IPF 41  
IPF O32  O32  O 0 1 N N N 15.626 25.636 18.981 0.640   4.362  -0.863 O32  IPF 42  
IPF N6   N6   N 0 1 N N N 20.526 25.269 16.554 4.913   0.760  -0.574 N6   IPF 43  
IPF C33  C33  C 0 1 N N S 19.168 25.307 16.086 4.770   2.211  -0.717 C33  IPF 44  
IPF C34  C34  C 0 1 N N N 19.109 25.320 14.563 4.488   2.554  -2.181 C34  IPF 45  
IPF C35  C35  C 0 1 N N N 17.668 25.387 14.089 5.649   2.069  -3.051 C35  IPF 46  
IPF C36  C36  C 0 1 N N N 19.871 26.534 14.046 3.195   1.867  -2.626 C36  IPF 47  
IPF C37  C37  C 0 1 N N N 18.440 24.131 16.707 3.626   2.689  0.140  C37  IPF 48  
IPF O37  O37  O 0 1 N N N 18.287 23.190 15.970 2.993   1.896  0.804  O37  IPF 49  
IPF N7   N7   N 0 1 N N N 23.288 27.209 17.017 7.437   -1.766 -1.397 N7   IPF 50  
IPF C38  C38  C 0 1 N N S 22.476 26.163 17.594 6.253   -1.317 -0.659 C38  IPF 51  
IPF C39  C39  C 0 1 N N N 22.492 26.285 19.113 6.410   -1.671 0.821  C39  IPF 52  
IPF C40  C40  C 0 1 Y N N 23.895 26.041 19.560 6.435   -3.169 0.980  C40  IPF 53  
IPF C41  C41  C 0 1 Y N N 24.823 26.913 20.022 5.389   -3.959 1.269  C41  IPF 54  
IPF N8   N8   N 0 1 Y N N 26.001 26.262 20.319 5.793   -5.265 1.332  N8   IPF 55  
IPF C42  C42  C 0 1 Y N N 25.832 24.935 20.035 7.144   -5.349 1.079  C42  IPF 56  
IPF C43  C43  C 0 1 Y N N 24.516 24.750 19.548 7.604   -4.041 0.842  C43  IPF 57  
IPF C44  C44  C 0 1 Y N N 24.045 23.496 19.167 8.953   -3.818 0.562  C44  IPF 58  
IPF C45  C45  C 0 1 Y N N 24.928 22.429 19.291 9.819   -4.874 0.507  C45  IPF 59  
IPF C46  C46  C 0 1 Y N N 26.229 22.628 19.774 9.369   -6.167 0.735  C46  IPF 60  
IPF C47  C47  C 0 1 Y N N 26.682 23.859 20.147 8.042   -6.409 1.020  C47  IPF 61  
IPF C48  C48  C 0 1 N N N 21.079 26.349 17.084 6.105   0.175  -0.806 C48  IPF 62  
IPF O48  O48  O 0 1 N N N 20.475 27.404 17.208 7.059   0.850  -1.133 O48  IPF 63  
IPF C49  C49  C 0 1 N N N 24.102 26.978 15.991 8.654   -1.285 -1.075 C49  IPF 64  
IPF O49  O49  O 0 1 N N N 24.276 25.875 15.503 8.769   -0.481 -0.174 O49  IPF 65  
IPF C50  C50  C 0 1 N N N 24.818 28.189 15.492 9.871   -1.746 -1.833 C50  IPF 66  
IPF H21  1H2  H 0 1 N N N 8.478  13.955 17.852 -5.919  -5.737 0.705  H21  IPF 67  
IPF H22A 2H2  H 0 0 N N N 7.792  15.529 18.381 -5.322  -5.376 2.343  H22A IPF 68  
IPF H23A 3H2  H 0 0 N N N 9.084  14.742 19.349 -7.060  -5.244 1.979  H23A IPF 69  
IPF HN1  HN1  H 0 1 N N N 8.507  17.204 17.289 -5.484  -4.037 -0.750 HN1  IPF 70  
IPF H3   H3   H 0 1 N N N 11.198 17.184 16.136 -5.157  -1.873 -1.523 H3   IPF 71  
IPF H41A 1H4  H 0 0 N N N 10.394 19.475 15.204 -6.943  -1.290 0.881  H41A IPF 72  
IPF H42  2H4  H 0 1 N N N 8.759  19.023 15.841 -6.500  -0.095 -0.362 H42  IPF 73  
IPF H6   H6   H 0 1 N N N 7.289  17.792 14.154 -7.707  -0.286 -2.703 H6   IPF 74  
IPF HN2  HN2  H 0 1 N N N 7.628  16.408 12.022 -9.644  -1.688 -3.583 HN2  IPF 75  
IPF H9   H9   H 0 1 N N N 12.425 17.661 13.962 -8.074  -3.668 1.105  H9   IPF 76  
IPF H10  H10  H 0 1 N N N 13.538 16.459 12.135 -9.766  -5.430 1.016  H10  IPF 77  
IPF H11  H11  H 0 1 N N N 12.202 15.311 10.397 -11.302 -5.588 -0.896 H11  IPF 78  
IPF H12  H12  H 0 1 N N N 9.758  15.397 10.504 -11.160 -3.982 -2.746 H12  IPF 79  
IPF HN3  HN3  H 0 1 N N N 12.814 18.292 16.909 -3.913  0.191  -0.924 HN3  IPF 80  
IPF H14  H14  H 0 1 N N N 12.236 20.233 19.095 -2.705  0.193  1.734  H14  IPF 81  
IPF H15  H15  H 0 1 N N N 14.239 17.952 19.341 -0.375  0.136  0.769  H15  IPF 82  
IPF H161 1H16 H 0 0 N N N 13.792 20.572 20.787 -0.323  -2.314 0.488  H161 IPF 83  
IPF H162 2H16 H 0 0 N N N 15.317 19.890 20.126 -1.429  -1.868 1.809  H162 IPF 84  
IPF H163 3H16 H 0 0 N N N 14.555 19.148 21.573 -2.083  -2.333 0.221  H163 IPF 85  
IPF H171 1H17 H 0 0 N N N 12.227 17.052 19.987 -1.872  -0.803 -1.721 H171 IPF 86  
IPF H172 2H17 H 0 0 N N N 11.527 18.642 20.448 -0.996  0.738  -1.555 H172 IPF 87  
IPF H173 3H17 H 0 0 N N N 12.732 17.847 21.517 -0.104  -0.801 -1.511 H173 IPF 88  
IPF HN4  HN4  H 0 1 N N N 12.719 21.919 17.945 -1.018  2.186  1.786  HN4  IPF 89  
IPF H19  H19  H 0 1 N N N 15.502 22.360 16.828 -1.744  4.263  -0.134 H19  IPF 90  
IPF H201 1H20 H 0 0 N N N 14.455 24.187 15.670 -2.616  4.363  2.788  H201 IPF 91  
IPF H202 2H20 H 0 0 N N N 12.849 23.727 16.354 -2.647  5.756  1.680  H202 IPF 92  
IPF H22  H22  H 0 1 N N N 11.583 22.134 15.335 -4.143  2.500  2.485  H22  IPF 93  
IPF H23  H23  H 0 1 N N N 11.252 20.450 13.540 -6.321  1.756  1.610  H23  IPF 94  
IPF H24  H24  H 0 1 N N N 13.101 19.922 12.026 -7.447  3.052  -0.155 H24  IPF 95  
IPF H25  H25  H 0 1 N N N 15.344 20.839 12.431 -6.396  5.094  -1.043 H25  IPF 96  
IPF H26  H26  H 0 1 N N N 15.693 22.439 14.287 -4.220  5.841  -0.165 H26  IPF 97  
IPF H1   H1   H 0 1 N N N 14.792 22.961 19.259 -0.069  4.347  2.416  H1   IPF 98  
IPF H27  H27  H 0 1 N N N 13.416 24.652 19.487 -0.416  6.220  0.300  H27  IPF 99  
IPF H28  H28  H 0 1 N N N 16.800 22.613 18.333 2.373   4.405  2.013  H28  IPF 100 
IPF H291 1H29 H 0 0 N N N 17.869 22.626 20.326 1.539   6.394  -0.090 H291 IPF 101 
IPF H292 2H29 H 0 0 N N N 16.490 23.666 20.704 2.048   6.676  1.607  H292 IPF 102 
IPF H301 1H30 H 0 0 N N N 19.136 24.395 20.961 3.768   7.241  -0.429 H301 IPF 103 
IPF H302 2H30 H 0 0 N N N 17.760 25.511 20.855 4.386   6.454  1.061  H302 IPF 104 
IPF H311 1H31 H 0 0 N N N 18.498 26.234 18.879 3.577   5.147  -1.594 H311 IPF 105 
IPF H312 2H31 H 0 0 N N N 19.857 25.080 18.960 5.062   4.875  -0.631 H312 IPF 106 
IPF H32  H32  H 0 1 N N N 15.961 24.847 17.149 0.889   2.941  0.616  H32  IPF 107 
IPF H2   H2   H 0 1 N N N 15.582 25.380 19.895 0.655   5.328  -0.919 H2   IPF 108 
IPF HN6  HN6  H 0 1 N N N 21.055 24.424 16.479 4.151   0.221  -0.313 HN6  IPF 109 
IPF H33  H33  H 0 1 N N N 18.669 26.237 16.395 5.690   2.701  -0.400 H33  IPF 110 
IPF H34  H34  H 0 1 N N N 19.564 24.396 14.177 4.381   3.634  -2.288 H34  IPF 111 
IPF H351 1H35 H 0 0 N N N 17.445 24.506 13.470 5.448   2.313  -4.094 H351 IPF 112 
IPF H352 2H35 H 0 0 N N N 17.520 26.300 13.494 6.570   2.558  -2.734 H352 IPF 113 
IPF H353 3H35 H 0 0 N N N 16.996 25.403 14.959 5.756   0.989  -2.945 H353 IPF 114 
IPF H361 1H36 H 0 0 N N N 19.276 27.036 13.269 2.368   2.213  -2.007 H361 IPF 115 
IPF H362 2H36 H 0 0 N N N 20.832 26.210 13.621 2.995   2.111  -3.670 H362 IPF 116 
IPF H363 3H36 H 0 0 N N N 20.055 27.233 14.875 3.302   0.788  -2.520 H363 IPF 117 
IPF HN7  HN7  H 0 1 N N N 23.237 28.132 17.399 7.345   -2.409 -2.117 HN7  IPF 118 
IPF H38  H38  H 0 1 N N N 22.861 25.170 17.319 5.367   -1.811 -1.058 H38  IPF 119 
IPF H391 1H39 H 0 0 N N N 21.805 25.557 19.570 7.343   -1.250 1.198  H391 IPF 120 
IPF H392 2H39 H 0 0 N N N 22.165 27.290 19.418 5.572   -1.260 1.384  H392 IPF 121 
IPF H41  H41  H 0 1 N N N 24.662 27.974 20.141 4.377   -3.615 1.428  H41  IPF 122 
IPF HN8  HN8  H 0 1 N N N 26.833 26.685 20.679 5.214   -6.019 1.527  HN8  IPF 123 
IPF H44  H44  H 0 1 N N N 23.041 23.359 18.793 9.311   -2.814 0.384  H44  IPF 124 
IPF H45  H45  H 0 1 N N N 24.608 21.436 19.012 10.862  -4.701 0.286  H45  IPF 125 
IPF H46  H46  H 0 1 N N N 26.893 21.780 19.853 10.065  -6.991 0.690  H46  IPF 126 
IPF H47  H47  H 0 1 N N N 27.687 23.987 20.522 7.702   -7.419 1.196  H47  IPF 127 
IPF H501 1H50 H 0 0 N N N 24.205 28.687 14.726 10.038  -1.088 -2.686 H501 IPF 128 
IPF H502 2H50 H 0 0 N N N 25.782 27.890 15.054 10.741  -1.717 -1.177 H502 IPF 129 
IPF H503 3H50 H 0 0 N N N 24.994 28.882 16.328 9.715   -2.766 -2.185 H503 IPF 130 
# 
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 
IPF C1  O1   DOUB N N 1   
IPF C1  C2   SING N N 2   
IPF C1  N1   SING N N 3   
IPF C2  H21  SING N N 4   
IPF C2  H22A SING N N 5   
IPF C2  H23A SING N N 6   
IPF N1  C3   SING N N 7   
IPF N1  HN1  SING N N 8   
IPF C3  C4   SING N N 9   
IPF C3  C13  SING N N 10  
IPF C3  H3   SING N N 11  
IPF C4  C5   SING N N 12  
IPF C4  H41A SING N N 13  
IPF C4  H42  SING N N 14  
IPF C5  C6   DOUB Y N 15  
IPF C5  C8   SING Y N 16  
IPF C6  N2   SING Y N 17  
IPF C6  H6   SING N N 18  
IPF N2  C7   SING Y N 19  
IPF N2  HN2  SING N N 20  
IPF C7  C8   SING Y N 21  
IPF C7  C12  DOUB Y N 22  
IPF C8  C9   DOUB Y N 23  
IPF C9  C10  SING Y N 24  
IPF C9  H9   SING N N 25  
IPF C10 C11  DOUB Y N 26  
IPF C10 H10  SING N N 27  
IPF C11 C12  SING Y N 28  
IPF C11 H11  SING N N 29  
IPF C12 H12  SING N N 30  
IPF C13 O13  DOUB N N 31  
IPF C13 N3   SING N N 32  
IPF N3  C14  SING N N 33  
IPF N3  HN3  SING N N 34  
IPF C14 C15  SING N N 35  
IPF C14 C18  SING N N 36  
IPF C14 H14  SING N N 37  
IPF C15 C16  SING N N 38  
IPF C15 C17  SING N N 39  
IPF C15 H15  SING N N 40  
IPF C16 H161 SING N N 41  
IPF C16 H162 SING N N 42  
IPF C16 H163 SING N N 43  
IPF C17 H171 SING N N 44  
IPF C17 H172 SING N N 45  
IPF C17 H173 SING N N 46  
IPF C18 O18  DOUB N N 47  
IPF C18 N4   SING N N 48  
IPF N4  C19  SING N N 49  
IPF N4  HN4  SING N N 50  
IPF C19 C20  SING N N 51  
IPF C19 C27  SING N N 52  
IPF C19 H19  SING N N 53  
IPF C20 C21  SING N N 54  
IPF C20 H201 SING N N 55  
IPF C20 H202 SING N N 56  
IPF C21 C22  DOUB Y N 57  
IPF C21 C26  SING Y N 58  
IPF C22 C23  SING Y N 59  
IPF C22 H22  SING N N 60  
IPF C23 C24  DOUB Y N 61  
IPF C23 H23  SING N N 62  
IPF C24 C25  SING Y N 63  
IPF C24 H24  SING N N 64  
IPF C25 C26  DOUB Y N 65  
IPF C25 H25  SING N N 66  
IPF C26 H26  SING N N 67  
IPF C27 O27  SING N N 68  
IPF C27 C32  SING N N 69  
IPF C27 H1   SING N N 70  
IPF O27 H27  SING N N 71  
IPF N5  C28  SING N N 72  
IPF N5  C31  SING N N 73  
IPF N5  C37  SING N N 74  
IPF C28 C29  SING N N 75  
IPF C28 C32  SING N N 76  
IPF C28 H28  SING N N 77  
IPF C29 C30  SING N N 78  
IPF C29 H291 SING N N 79  
IPF C29 H292 SING N N 80  
IPF C30 C31  SING N N 81  
IPF C30 H301 SING N N 82  
IPF C30 H302 SING N N 83  
IPF C31 H311 SING N N 84  
IPF C31 H312 SING N N 85  
IPF C32 O32  SING N N 86  
IPF C32 H32  SING N N 87  
IPF O32 H2   SING N N 88  
IPF N6  C33  SING N N 89  
IPF N6  C48  SING N N 90  
IPF N6  HN6  SING N N 91  
IPF C33 C34  SING N N 92  
IPF C33 C37  SING N N 93  
IPF C33 H33  SING N N 94  
IPF C34 C35  SING N N 95  
IPF C34 C36  SING N N 96  
IPF C34 H34  SING N N 97  
IPF C35 H351 SING N N 98  
IPF C35 H352 SING N N 99  
IPF C35 H353 SING N N 100 
IPF C36 H361 SING N N 101 
IPF C36 H362 SING N N 102 
IPF C36 H363 SING N N 103 
IPF C37 O37  DOUB N N 104 
IPF N7  C38  SING N N 105 
IPF N7  C49  SING N N 106 
IPF N7  HN7  SING N N 107 
IPF C38 C39  SING N N 108 
IPF C38 C48  SING N N 109 
IPF C38 H38  SING N N 110 
IPF C39 C40  SING N N 111 
IPF C39 H391 SING N N 112 
IPF C39 H392 SING N N 113 
IPF C40 C41  DOUB Y N 114 
IPF C40 C43  SING Y N 115 
IPF C41 N8   SING Y N 116 
IPF C41 H41  SING N N 117 
IPF N8  C42  SING Y N 118 
IPF N8  HN8  SING N N 119 
IPF C42 C43  SING Y N 120 
IPF C42 C47  DOUB Y N 121 
IPF C43 C44  DOUB Y N 122 
IPF C44 C45  SING Y N 123 
IPF C44 H44  SING N N 124 
IPF C45 C46  DOUB Y N 125 
IPF C45 H45  SING N N 126 
IPF C46 C47  SING Y N 127 
IPF C46 H46  SING N N 128 
IPF C47 H47  SING N N 129 
IPF C48 O48  DOUB N N 130 
IPF C49 O49  DOUB N N 131 
IPF C49 C50  SING N N 132 
IPF C50 H501 SING N N 133 
IPF C50 H502 SING N N 134 
IPF C50 H503 SING N N 135 
# 
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 
IPF SMILES           ACDLabs              10.04 "O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC(=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)C(C)C)Cc6c5ccccc5nc6)C" 
IPF SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C" 
IPF SMILES           CACTVS               3.341 "CC(C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH]4CCCN4C(=O)[CH](NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C" 
IPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C" 
IPF SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C" 
IPF InChI            InChI                1.03  
;InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
;
IPF InChIKey         InChI                1.03  BDIYLIYACVEIHS-QVWIHFFISA-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 
IPF "SYSTEMATIC NAME" ACDLabs              10.04 "N-acetyl-L-tryptophyl-N-{(1S,2S,3S)-3-[(2S)-1-(N-acetyl-L-tryptophyl-L-valyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}-L-valinamide" 
IPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S)-4-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IPF "Create component"  2005-06-27 RCSB 
IPF "Modify descriptor" 2011-06-04 RCSB 
# 
