data_PRDCC_001171
# 
_chem_comp.id                                    PRD_001171 
_chem_comp.name                                  "Serine protease inhibitor BEZ-NLE-LYS-ARG-M9P" 
_chem_comp.formula                               "C32 H57 F3 N11 O5" 
_chem_comp.formula_weight                        732.861 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001171 C1  C1  C 0 1 N N N 12.321 7.972  14.202 7.145   -0.279 1.100  BEZ 1 C    polymer 1 1 1   ? ? ? 
PRD_001171 O1  O1  O 0 1 N N N 12.430 8.853  13.348 7.101   -0.065 2.296  BEZ 1 O1   polymer 1 1 2   ? ? ? 
PRD_001171 C2  C2  C 0 1 Y N N 12.069 8.314  15.550 8.435   -0.606 0.455  BEZ 1 C1   polymer 1 1 3   ? ? ? 
PRD_001171 C3  C3  C 0 1 Y N N 10.791 8.183  16.104 9.603   -0.669 1.216  BEZ 1 C2   polymer 1 1 4   ? ? ? 
PRD_001171 C4  C4  C 0 1 Y N N 10.524 8.634  17.379 10.803  -0.975 0.608  BEZ 1 C3   polymer 1 1 5   ? ? ? 
PRD_001171 C5  C5  C 0 1 Y N N 11.518 9.228  18.128 10.850  -1.219 -0.753 BEZ 1 C4   polymer 1 1 6   ? ? ? 
PRD_001171 C6  C6  C 0 1 Y N N 12.784 9.370  17.600 9.695   -1.158 -1.513 BEZ 1 C5   polymer 1 1 7   ? ? ? 
PRD_001171 C7  C7  C 0 1 Y N N 13.057 8.919  16.324 8.488   -0.859 -0.916 BEZ 1 C6   polymer 1 1 8   ? ? ? 
PRD_001171 N1  N1  N 0 1 N N N 11.885 6.738  13.896 6.018   -0.224 0.364  NLE 2 N    polymer 1 1 9   ? ? ? 
PRD_001171 C8  C8  C 0 1 N N S 12.567 5.838  12.943 4.739   0.094  1.004  NLE 2 CA   polymer 1 1 10  ? ? ? 
PRD_001171 C9  C9  C 0 1 N N N 11.994 6.001  11.522 3.611   -0.482 0.187  NLE 2 C    polymer 1 1 11  ? ? ? 
PRD_001171 O2  O2  O 0 1 N N N 12.323 5.192  10.639 3.852   -1.098 -0.830 NLE 2 O    polymer 1 1 12  ? ? ? 
PRD_001171 C10 C10 C 0 1 N N N 12.377 4.363  13.398 4.578   1.612  1.096  NLE 2 CB   polymer 1 1 13  ? ? ? 
PRD_001171 C11 C11 C 0 1 N N N 12.994 4.028  14.766 5.650   2.184  2.026  NLE 2 CG   polymer 1 1 14  ? ? ? 
PRD_001171 C12 C12 C 0 1 N N N 12.726 2.568  15.195 5.489   3.702  2.118  NLE 2 CD   polymer 1 1 15  ? ? ? 
PRD_001171 C13 C13 C 0 1 N N N 13.388 2.212  16.535 6.561   4.273  3.048  NLE 2 CE   polymer 1 1 16  ? ? ? 
PRD_001171 N2  N2  N 0 1 N N N 11.153 7.050  11.325 2.335   -0.314 0.587  LYS 3 N    polymer 1 1 17  ? ? ? 
PRD_001171 C14 C14 C 0 1 N N S 10.333 7.254  10.122 1.239   -0.874 -0.207 LYS 3 CA   polymer 1 1 18  ? ? ? 
PRD_001171 C15 C15 C 0 1 N N N 9.229  6.178  10.051 -0.020  -0.086 0.048  LYS 3 C    polymer 1 1 19  ? ? ? 
PRD_001171 O3  O3  O 0 1 N N N 8.066  6.467  10.349 -0.003  0.852  0.818  LYS 3 O    polymer 1 1 20  ? ? ? 
PRD_001171 C16 C16 C 0 1 N N N 11.194 7.299  8.815  1.016   -2.334 0.190  LYS 3 CB   polymer 1 1 21  ? ? ? 
PRD_001171 C17 C17 C 0 1 N N N 10.399 7.414  7.494  2.249   -3.159 -0.184 LYS 3 CG   polymer 1 1 22  ? ? ? 
PRD_001171 C18 C18 C 0 1 N N N 9.640  8.756  7.302  2.026   -4.619 0.213  LYS 3 CD   polymer 1 1 23  ? ? ? 
PRD_001171 C19 C19 C 0 1 N N N 10.541 9.937  6.863  3.259   -5.444 -0.161 LYS 3 CE   polymer 1 1 24  ? ? ? 
PRD_001171 N3  N3  N 1 1 N N N 11.587 10.285 7.861  3.045   -6.846 0.221  LYS 3 NZ   polymer 1 1 25  ? ? ? 
PRD_001171 N4  N4  N 0 1 N N N 9.621  4.934  9.659  -1.165  -0.422 -0.578 ARG 4 N    polymer 1 1 26  ? ? ? 
PRD_001171 C20 C20 C 0 1 N N S 8.712  3.782  9.370  -2.388  0.344  -0.330 ARG 4 CA   polymer 1 1 27  ? ? ? 
PRD_001171 C21 C21 C 0 1 N N N 7.959  3.957  8.029  -3.589  -0.523 -0.610 ARG 4 C    polymer 1 1 28  ? ? ? 
PRD_001171 O4  O4  O 0 1 N N N 7.617  2.957  7.400  -3.438  -1.668 -0.980 ARG 4 O    polymer 1 1 29  ? ? ? 
PRD_001171 C22 C22 C 0 1 N N N 7.712  3.470  10.531 -2.418  1.568  -1.247 ARG 4 CB   polymer 1 1 30  ? ? ? 
PRD_001171 C23 C23 C 0 1 N N N 8.346  2.947  11.850 -1.270  2.510  -0.879 ARG 4 CG   polymer 1 1 31  ? ? ? 
PRD_001171 C24 C24 C 0 1 N N N 8.896  1.502  11.765 -1.300  3.734  -1.796 ARG 4 CD   polymer 1 1 32  ? ? ? 
PRD_001171 N5  N5  N 0 1 N N N 10.164 1.422  11.008 -0.200  4.635  -1.444 ARG 4 NE   polymer 1 1 33  ? ? ? 
PRD_001171 C25 C25 C 0 1 N N N 11.345 1.027  11.509 -0.026  5.804  -2.133 ARG 4 CZ   polymer 1 1 34  ? ? ? 
PRD_001171 N6  N6  N 0 1 N N N 11.467 0.651  12.780 -0.856  6.122  -3.125 ARG 4 NH1  polymer 1 1 35  ? ? ? 
PRD_001171 N7  N7  N 1 1 N N N 12.410 1.041  10.735 0.974   6.623  -1.812 ARG 4 NH2  polymer 1 1 36  ? ? ? 
PRD_001171 N8  N8  N 0 1 N N N 7.686  5.230  7.640  -4.831  -0.026 -0.449 M9P 5 N    polymer 1 1 37  ? ? ? 
PRD_001171 F1  F1  F 0 1 N N N 4.804  6.566  7.873  -4.852  -2.645 -2.651 M9P 5 F1   polymer 1 1 38  ? ? ? 
PRD_001171 F2  F2  F 0 1 N N N 4.841  4.434  8.297  -4.019  -0.520 -2.760 M9P 5 F2   polymer 1 1 39  ? ? ? 
PRD_001171 F3  F3  F 0 1 N N N 3.384  5.237  6.963  -5.436  -1.276 -4.384 M9P 5 F3   polymer 1 1 40  ? ? ? 
PRD_001171 C26 C26 C 0 1 N N S 7.083  5.697  6.361  -5.999  -0.868 -0.720 M9P 5 CA   polymer 1 1 41  ? ? ? 
PRD_001171 C27 C27 C 0 1 N N N 8.057  5.556  5.118  -7.195  -0.358 0.086  M9P 5 CB   polymer 1 1 42  ? ? ? 
PRD_001171 C28 C28 C 0 1 N N N 10.038 3.843  5.117  -8.108  -0.018 2.386  M9P 5 CD   polymer 1 1 43  ? ? ? 
PRD_001171 N9  N9  N 0 1 N N N 11.009 4.587  4.292  -7.838  -0.180 3.817  M9P 5 NE   polymer 1 1 44  ? ? ? 
PRD_001171 C29 C29 C 0 1 N N N 4.644  5.344  7.334  -5.134  -1.325 -3.019 M9P 5 CF   polymer 1 1 45  ? ? ? 
PRD_001171 C30 C30 C 0 1 N N N 8.569  4.130  4.711  -6.912  -0.528 1.580  M9P 5 CG   polymer 1 1 46  ? ? ? 
PRD_001171 C31 C31 C 0 1 N N S 5.618  5.144  6.068  -6.330  -0.815 -2.213 M9P 5 C    polymer 1 1 47  ? ? ? 
PRD_001171 C32 C32 C 0 1 N N N 11.639 4.111  3.203  -8.771  0.210  4.738  M9P 5 CZ   polymer 1 1 48  ? ? ? 
PRD_001171 N10 N10 N 0 1 N N N 11.406 2.876  2.755  -9.926  0.737  4.334  M9P 5 NH1  polymer 1 1 49  ? ? ? 
PRD_001171 N11 N11 N 1 1 N N N 12.491 4.881  2.559  -8.525  0.062  6.039  M9P 5 NH2  polymer 1 1 50  ? ? ? 
PRD_001171 O5  O5  O 0 1 N N N 5.097  5.926  4.941  -7.468  -1.637 -2.478 M9P 5 O    polymer 1 1 51  ? ? ? 
PRD_001171 H1  H1  H 0 1 N N N 10.004 7.723  15.525 9.568   -0.479 2.279  BEZ 1 H2   polymer 1 1 52  ? ? ? 
PRD_001171 H2  H2  H 0 1 N N N 9.533  8.522  17.793 11.708  -1.024 1.196  BEZ 1 H3   polymer 1 1 53  ? ? ? 
PRD_001171 H3  H3  H 0 1 N N N 11.305 9.581  19.126 11.792  -1.458 -1.224 BEZ 1 H4   polymer 1 1 54  ? ? ? 
PRD_001171 H4  H4  H 0 1 N N N 13.563 9.835  18.186 9.739   -1.349 -2.575 BEZ 1 H5   polymer 1 1 55  ? ? ? 
PRD_001171 H5  H5  H 0 1 N N N 14.051 9.037  15.920 7.587   -0.816 -1.510 BEZ 1 H6   polymer 1 1 56  ? ? ? 
PRD_001171 H6  H6  H 0 1 N N N 11.051 6.410  14.339 6.053   -0.395 -0.590 NLE 2 H    polymer 1 1 57  ? ? ? 
PRD_001171 H7  H7  H 0 1 N N N 13.643 6.065  12.922 4.718   -0.335 2.006  NLE 2 HA   polymer 1 1 58  ? ? ? 
PRD_001171 H8  H8  H 0 1 N N N 11.298 4.157  13.449 4.688   2.050  0.103  NLE 2 HB2  polymer 1 1 59  ? ? ? 
PRD_001171 H9  H9  H 0 1 N N N 12.840 3.709  12.644 3.591   1.850  1.490  NLE 2 HB3  polymer 1 1 60  ? ? ? 
PRD_001171 H10 H10 H 0 1 N N N 14.081 4.185  14.711 5.540   1.746  3.019  NLE 2 HG2  polymer 1 1 61  ? ? ? 
PRD_001171 H11 H11 H 0 1 N N N 12.564 4.702  15.521 6.638   1.946  1.632  NLE 2 HG3  polymer 1 1 62  ? ? ? 
PRD_001171 H12 H12 H 0 1 N N N 11.640 2.423  15.290 5.599   4.140  1.125  NLE 2 HD2  polymer 1 1 63  ? ? ? 
PRD_001171 H13 H13 H 0 1 N N N 13.119 1.895  14.419 4.502   3.940  2.512  NLE 2 HD3  polymer 1 1 64  ? ? ? 
PRD_001171 H14 H14 H 0 1 N N N 13.164 1.165  16.789 6.451   3.836  4.041  NLE 2 HE1  polymer 1 1 65  ? ? ? 
PRD_001171 H15 H15 H 0 1 N N N 14.477 2.344  16.452 7.549   4.036  2.654  NLE 2 HE2  polymer 1 1 66  ? ? ? 
PRD_001171 H16 H16 H 0 1 N N N 12.997 2.872  17.324 6.447   5.356  3.114  NLE 2 HE3  polymer 1 1 67  ? ? ? 
PRD_001171 H17 H17 H 0 1 N N N 11.087 7.734  12.052 2.143   0.179  1.400  LYS 3 H    polymer 1 1 68  ? ? ? 
PRD_001171 H18 H18 H 0 1 N N N 9.832  8.229  10.211 1.493   -0.820 -1.266 LYS 3 HA   polymer 1 1 69  ? ? ? 
PRD_001171 H19 H19 H 0 1 N N N 11.866 8.167  8.882  0.850   -2.397 1.266  LYS 3 HB2  polymer 1 1 70  ? ? ? 
PRD_001171 H20 H20 H 0 1 N N N 11.791 6.376  8.771  0.144   -2.725 -0.335 LYS 3 HB3  polymer 1 1 71  ? ? ? 
PRD_001171 H21 H21 H 0 1 N N N 11.106 7.299  6.659  2.415   -3.096 -1.260 LYS 3 HG2  polymer 1 1 72  ? ? ? 
PRD_001171 H22 H22 H 0 1 N N N 9.662  6.598  7.466  3.120   -2.768 0.342  LYS 3 HG3  polymer 1 1 73  ? ? ? 
PRD_001171 H23 H23 H 0 1 N N N 8.866  8.608  6.534  1.860   -4.682 1.289  LYS 3 HD2  polymer 1 1 74  ? ? ? 
PRD_001171 H24 H24 H 0 1 N N N 9.163  9.022  8.257  1.154   -5.010 -0.312 LYS 3 HD3  polymer 1 1 75  ? ? ? 
PRD_001171 H25 H25 H 0 1 N N N 11.036 9.665  5.919  3.425   -5.381 -1.236 LYS 3 HE2  polymer 1 1 76  ? ? ? 
PRD_001171 H26 H26 H 0 1 N N N 9.905  10.820 6.702  4.130   -5.053 0.365  LYS 3 HE3  polymer 1 1 77  ? ? ? 
PRD_001171 H27 H27 H 0 1 N N N 12.132 11.051 7.520  2.891   -6.904 1.216  LYS 3 HZ1  polymer 1 1 78  ? ? ? 
PRD_001171 H28 H28 H 0 1 N N N 11.152 10.544 8.723  2.238   -7.208 -0.266 LYS 3 HZ2  polymer 1 1 79  ? ? ? 
PRD_001171 H29 H29 H 0 1 N N N 12.180 9.494  8.011  3.858   -7.390 -0.026 LYS 3 HZ3  polymer 1 1 80  ? ? ? 
PRD_001171 H30 H30 H 0 1 N N N 10.603 4.777  9.555  -1.178  -1.172 -1.194 ARG 4 H    polymer 1 1 81  ? ? ? 
PRD_001171 H31 H31 H 0 1 N N N 9.346  2.890  9.259  -2.409  0.669  0.710  ARG 4 HA   polymer 1 1 82  ? ? ? 
PRD_001171 H32 H32 H 0 1 N N N 7.166  4.396  10.764 -2.309  1.249  -2.284 ARG 4 HB2  polymer 1 1 83  ? ? ? 
PRD_001171 H33 H33 H 0 1 N N N 7.005  2.708  10.171 -3.368  2.089  -1.127 ARG 4 HB3  polymer 1 1 84  ? ? ? 
PRD_001171 H34 H34 H 0 1 N N N 9.176  3.616  12.122 -1.380  2.829  0.157  ARG 4 HG2  polymer 1 1 85  ? ? ? 
PRD_001171 H35 H35 H 0 1 N N N 7.578  2.977  12.637 -0.320  1.988  -1.000 ARG 4 HG3  polymer 1 1 86  ? ? ? 
PRD_001171 H36 H36 H 0 1 N N N 9.070  1.130  12.786 -1.190  3.414  -2.832 ARG 4 HD2  polymer 1 1 87  ? ? ? 
PRD_001171 H37 H37 H 0 1 N N N 8.147  0.868  11.267 -2.250  4.255  -1.676 ARG 4 HD3  polymer 1 1 88  ? ? ? 
PRD_001171 H38 H38 H 0 1 N N N 10.140 1.684  10.043 0.404   4.403  -0.721 ARG 4 HE   polymer 1 1 89  ? ? ? 
PRD_001171 H39 H39 H 0 0 N N N 12.361 0.383  13.138 -1.584  5.525  -3.358 ARG 4 HH11 polymer 1 1 90  ? ? ? 
PRD_001171 H40 H40 H 0 0 N N N 10.664 0.637  13.376 -0.733  6.951  -3.614 ARG 4 HH12 polymer 1 1 91  ? ? ? 
PRD_001171 H41 H41 H 0 0 N N N 13.299 0.771  11.104 1.579   6.391  -1.090 ARG 4 HH21 polymer 1 1 92  ? ? ? 
PRD_001171 H42 H42 H 0 0 N N N 12.329 1.322  9.779  1.097   7.452  -2.301 ARG 4 HH22 polymer 1 1 93  ? ? ? 
PRD_001171 H43 H43 H 0 1 N N N 6.947  6.782  6.481  -5.779  -1.897 -0.433 M9P 5 HA   polymer 1 1 94  ? ? ? 
PRD_001171 H44 H44 H 0 1 N N N 11.217 5.526  4.566  -6.997  -0.564 4.111  M9P 5 HNE  polymer 1 1 95  ? ? ? 
PRD_001171 H45 H45 H 0 0 N N N 11.877 2.544  1.938  -10.105 0.844  3.387  M9P 5 HNH1 polymer 1 1 96  ? ? ? 
PRD_001171 H46 H46 H 0 0 N N N 10.761 2.283  3.237  -10.588 1.013  4.987  M9P 5 HNHA polymer 1 1 97  ? ? ? 
PRD_001171 H47 H47 H 0 0 N N N 12.673 5.808  2.886  -7.685  -0.322 6.333  M9P 5 HNH2 polymer 1 1 98  ? ? ? 
PRD_001171 H48 H48 H 0 1 N N N 8.945  6.168  5.333  -7.359  0.696  -0.135 M9P 5 HB   polymer 1 1 99  ? ? ? 
PRD_001171 H49 H49 H 0 1 N N N 7.529  5.970  4.246  -8.084  -0.928 -0.183 M9P 5 HBA  polymer 1 1 100 ? ? ? 
PRD_001171 H50 H50 H 0 1 N N N 10.231 2.766  5.004  -8.998  -0.588 2.118  M9P 5 HD   polymer 1 1 101 ? ? ? 
PRD_001171 H51 H51 H 0 1 N N N 10.176 4.131  6.170  -8.273  1.037  2.165  M9P 5 HDA  polymer 1 1 102 ? ? ? 
PRD_001171 H52 H52 H 0 1 N N N 8.488  4.033  3.618  -6.748  -1.582 1.801  M9P 5 HG   polymer 1 1 103 ? ? ? 
PRD_001171 H53 H53 H 0 1 N N N 7.925  3.381  5.195  -6.023  0.043  1.849  M9P 5 HGA  polymer 1 1 104 ? ? ? 
PRD_001171 H54 H54 H 0 0 N N N 4.220  5.630  4.729  -8.265  -1.371 -2.000 M9P 5 HOI2 polymer 1 1 105 ? ? ? 
PRD_001171 H55 H55 H 0 1 N N N 7.920  5.946  8.298  -4.953  0.890  -0.152 M9P 5 H2   polymer 1 1 106 ? ? ? 
PRD_001171 H56 H56 H 0 1 N N N 5.673  4.074  5.818  -6.549  0.213  -2.500 M9P 5 HI   polymer 1 1 107 ? ? ? 
PRD_001171 H57 H57 H 0 0 N N N 12.956 4.539  1.743  -9.187  0.338  6.692  M9P 5 HNHB polymer 1 1 108 ? ? ? 
# 
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 
PRD_001171 C1  O1  DOUB N N 1   
PRD_001171 C1  C2  SING N N 2   
PRD_001171 C2  C3  DOUB Y N 3   
PRD_001171 C2  C7  SING Y N 4   
PRD_001171 C3  C4  SING Y N 5   
PRD_001171 C3  H1  SING N N 6   
PRD_001171 C4  C5  DOUB Y N 7   
PRD_001171 C4  H2  SING N N 8   
PRD_001171 C5  C6  SING Y N 9   
PRD_001171 C5  H3  SING N N 10  
PRD_001171 C6  C7  DOUB Y N 11  
PRD_001171 C6  H4  SING N N 12  
PRD_001171 C7  H5  SING N N 13  
PRD_001171 N1  C8  SING N N 14  
PRD_001171 N1  H6  SING N N 15  
PRD_001171 C8  C9  SING N N 16  
PRD_001171 C8  C10 SING N N 17  
PRD_001171 C8  H7  SING N N 18  
PRD_001171 C9  O2  DOUB N N 19  
PRD_001171 C10 C11 SING N N 20  
PRD_001171 C10 H8  SING N N 21  
PRD_001171 C10 H9  SING N N 22  
PRD_001171 C11 C12 SING N N 23  
PRD_001171 C11 H10 SING N N 24  
PRD_001171 C11 H11 SING N N 25  
PRD_001171 C12 C13 SING N N 26  
PRD_001171 C12 H12 SING N N 27  
PRD_001171 C12 H13 SING N N 28  
PRD_001171 C13 H14 SING N N 29  
PRD_001171 C13 H15 SING N N 30  
PRD_001171 C13 H16 SING N N 31  
PRD_001171 N2  C14 SING N N 32  
PRD_001171 N2  H17 SING N N 33  
PRD_001171 C14 C15 SING N N 34  
PRD_001171 C14 C16 SING N N 35  
PRD_001171 C14 H18 SING N N 36  
PRD_001171 C15 O3  DOUB N N 37  
PRD_001171 C16 C17 SING N N 38  
PRD_001171 C16 H19 SING N N 39  
PRD_001171 C16 H20 SING N N 40  
PRD_001171 C17 C18 SING N N 41  
PRD_001171 C17 H21 SING N N 42  
PRD_001171 C17 H22 SING N N 43  
PRD_001171 C18 C19 SING N N 44  
PRD_001171 C18 H23 SING N N 45  
PRD_001171 C18 H24 SING N N 46  
PRD_001171 C19 N3  SING N N 47  
PRD_001171 C19 H25 SING N N 48  
PRD_001171 C19 H26 SING N N 49  
PRD_001171 N3  H27 SING N N 50  
PRD_001171 N3  H28 SING N N 51  
PRD_001171 N3  H29 SING N N 52  
PRD_001171 N4  C20 SING N N 53  
PRD_001171 N4  H30 SING N N 54  
PRD_001171 C20 C21 SING N N 55  
PRD_001171 C20 C22 SING N N 56  
PRD_001171 C20 H31 SING N N 57  
PRD_001171 C21 O4  DOUB N N 58  
PRD_001171 C22 C23 SING N N 59  
PRD_001171 C22 H32 SING N N 60  
PRD_001171 C22 H33 SING N N 61  
PRD_001171 C23 C24 SING N N 62  
PRD_001171 C23 H34 SING N N 63  
PRD_001171 C23 H35 SING N N 64  
PRD_001171 C24 N5  SING N N 65  
PRD_001171 C24 H36 SING N N 66  
PRD_001171 C24 H37 SING N N 67  
PRD_001171 N5  C25 SING N N 68  
PRD_001171 N5  H38 SING N N 69  
PRD_001171 C25 N6  SING N N 70  
PRD_001171 C25 N7  DOUB N N 71  
PRD_001171 N6  H39 SING N N 72  
PRD_001171 N6  H40 SING N N 73  
PRD_001171 N7  H41 SING N N 74  
PRD_001171 N7  H42 SING N N 75  
PRD_001171 N8  H55 SING N N 76  
PRD_001171 F1  C29 SING N N 77  
PRD_001171 F2  C29 SING N N 78  
PRD_001171 C26 N8  SING N N 79  
PRD_001171 C26 H43 SING N N 80  
PRD_001171 C27 C26 SING N N 81  
PRD_001171 C27 H49 SING N N 82  
PRD_001171 C28 N9  SING N N 83  
PRD_001171 C28 C30 SING N N 84  
PRD_001171 N9  H44 SING N N 85  
PRD_001171 C29 F3  SING N N 86  
PRD_001171 C30 C27 SING N N 87  
PRD_001171 C30 H52 SING N N 88  
PRD_001171 C31 C26 SING N N 89  
PRD_001171 C31 C29 SING N N 90  
PRD_001171 C31 H56 SING N N 91  
PRD_001171 C32 N9  SING N N 92  
PRD_001171 C32 N10 SING N N 93  
PRD_001171 N10 H45 SING N N 94  
PRD_001171 N11 C32 DOUB N N 95  
PRD_001171 N11 H57 SING N N 96  
PRD_001171 O5  C31 SING N N 97  
PRD_001171 H46 N10 SING N N 98  
PRD_001171 H47 N11 SING N N 99  
PRD_001171 H48 C27 SING N N 100 
PRD_001171 H50 C28 SING N N 101 
PRD_001171 H51 C28 SING N N 102 
PRD_001171 H53 C30 SING N N 103 
PRD_001171 H54 O5  SING N N 104 
PRD_001171 C1  N1  SING N N 105 
PRD_001171 C9  N2  SING N N 106 
PRD_001171 C15 N4  SING N N 107 
PRD_001171 C21 N8  SING N N 108 
# 
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 
PRD_001171 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=[NH2+])\N)C(O)C(F)(F)F)CCCNC(=[NH2+])\N)CCCC[NH3+])CCCC)c1ccccc1"                                                                                                                                                                                                                
PRD_001171 InChI            InChI                1.03  "InChI=1S/C32H54F3N11O5/c1-2-3-13-22(44-26(48)20-11-5-4-6-12-20)28(50)45-23(14-7-8-17-36)29(51)46-24(16-10-19-42-31(39)40)27(49)43-21(25(47)32(33,34)35)15-9-18-41-30(37)38/h4-6,11-12,21-25,47H,2-3,7-10,13-19,36H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/p+3/t21-,22-,23-,24-,25-/m0/s1" 
PRD_001171 InChIKey         InChI                1.03  JPSGEMAGXBLHRA-KEOOTSPTSA-Q                                                                                                                                                                                                                                                                                             
PRD_001171 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F"                                                                                                                                                                                           
PRD_001171 SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1ccccc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F"                                                                                                                                                                                                   
PRD_001171 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1"                                                                                                                                                                                              
PRD_001171 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1"                                                                                                                                                                                                                  
# 
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 
PRD_001171 "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1,1,1-trifluoro-2-hydroxyhexan-3-yl]-L-ornithinamide"                                                     
PRD_001171 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[[(4S)-4-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-benzamidohexanoyl]amino]hexanoyl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium" 
# 
