data_PRDCC_002132
# 
_chem_comp.id                                    PRD_002132 
_chem_comp.name                                  "(10S,13S,16S,19S)-16-benzyl-12-(N-methyl-L-alanyl-L-valyl)-3,14,17-trioxo-2,7,8,9,12,15,18-heptaazatetracyclo[19.2.2.1~6,9~.1~10,13~]heptacosa-1(23),6(27),7,21,24-pentaene-19-carboxylic acid" 
_chem_comp.formula                               "C37 H47 N9 O7" 
_chem_comp.formula_weight                        729.825 
_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_002132 N1  N1  N 0 1 N N N 4.124  5.569  15.750 -9.352  -0.827 0.806  MAA 1 N    polymer 1 1 1   ? ? ? 
PRD_002132 C1  C1  C 0 1 N N N 4.496  5.380  17.153 -10.241 -1.484 1.773  MAA 1 CM   polymer 1 1 2   ? ? ? 
PRD_002132 C2  C2  C 0 1 N N S 4.030  4.362  14.919 -7.961  -1.265 0.987  MAA 1 CA   polymer 1 1 3   ? ? ? 
PRD_002132 C3  C3  C 0 1 N N N 3.337  4.694  13.604 -7.732  -2.566 0.215  MAA 1 CB   polymer 1 1 4   ? ? ? 
PRD_002132 C4  C4  C 0 1 N N N 5.436  3.838  14.647 -7.028  -0.202 0.469  MAA 1 C    polymer 1 1 5   ? ? ? 
PRD_002132 O1  O1  O 0 1 N N N 6.407  4.588  14.722 -7.476  0.820  -0.005 MAA 1 O    polymer 1 1 6   ? ? ? 
PRD_002132 N2  N2  N 0 1 N N N 5.550  2.535  14.377 -5.694  -0.387 0.531  VAL 2 N    polymer 1 1 7   ? ? ? 
PRD_002132 C5  C5  C 0 1 N N S 6.870  1.973  14.129 -4.787  0.646  0.027  VAL 2 CA   polymer 1 1 8   ? ? ? 
PRD_002132 C6  C6  C 0 1 N N N 6.898  1.456  12.689 -3.475  0.016  -0.363 VAL 2 C    polymer 1 1 9   ? ? ? 
PRD_002132 O2  O2  O 0 1 N N N 5.901  0.947  12.207 -3.175  -1.077 0.069  VAL 2 O    polymer 1 1 10  ? ? ? 
PRD_002132 C7  C7  C 0 1 N N N 7.271  0.887  15.145 -4.545  1.690  1.120  VAL 2 CB   polymer 1 1 11  ? ? ? 
PRD_002132 C8  C8  C 0 1 N N N 7.154  1.398  16.587 -5.849  2.437  1.409  VAL 2 CG1  polymer 1 1 12  ? ? ? 
PRD_002132 C9  C9  C 0 1 N N N 6.471  -0.379 14.970 -4.064  0.993  2.394  VAL 2 CG2  polymer 1 1 13  ? ? ? 
PRD_002132 C10 C10 C 0 1 N N N 9.389  1.654  10.052 -0.752  1.173  -2.652 3V8 3 C18  polymer 1 1 14  ? ? ? 
PRD_002132 C11 C11 C 0 1 N N S 8.102  1.032  10.623 -1.375  0.127  -1.717 3V8 3 CA   polymer 1 1 15  ? ? ? 
PRD_002132 C12 C12 C 0 1 N N N 8.217  -0.487 10.725 -0.406  -0.174 -0.599 3V8 3 C    polymer 1 1 16  ? ? ? 
PRD_002132 C13 C13 C 0 1 N N S 9.955  2.626  11.085 -1.583  2.448  -2.461 3V8 3 C19  polymer 1 1 17  ? ? ? 
PRD_002132 C14 C14 C 0 1 N N N 9.324  2.158  12.397 -2.855  2.023  -1.718 3V8 3 C20  polymer 1 1 18  ? ? ? 
PRD_002132 C15 C15 C 0 1 N N N 14.820 2.246  8.754  3.052   3.980  -0.086 3V8 3 C11  polymer 1 1 19  ? ? ? 
PRD_002132 C16 C16 C 0 1 N N N 14.948 2.727  10.187 1.811   4.691  0.470  3V8 3 C12  polymer 1 1 20  ? ? ? 
PRD_002132 C17 C17 C 0 1 N N N 14.273 0.834  8.669  4.278   4.655  0.460  3V8 3 C10  polymer 1 1 21  ? ? ? 
PRD_002132 O3  O3  O 0 1 N N N 14.751 -0.066 9.360  4.345   5.869  0.382  3V8 3 O3   polymer 1 1 22  ? ? ? 
PRD_002132 O4  O4  O 0 1 N N N 8.588  -1.016 11.772 -0.434  0.459  0.434  3V8 3 O    polymer 1 1 23  ? ? ? 
PRD_002132 N3  N3  N 0 1 N N N 8.036  1.582  11.983 -2.633  0.668  -1.196 3V8 3 N    polymer 1 1 24  ? ? ? 
PRD_002132 N4  N4  N 0 1 Y N N 11.464 2.617  11.181 -0.849  3.436  -1.666 3V8 3 N5   polymer 1 1 25  ? ? ? 
PRD_002132 C18 C18 C 0 1 Y N N 12.367 3.074  10.296 0.284   3.216  -0.958 3V8 3 C30  polymer 1 1 26  ? ? ? 
PRD_002132 C19 C19 C 0 1 Y N N 13.579 2.693  10.797 0.618   4.404  -0.402 3V8 3 C31  polymer 1 1 27  ? ? ? 
PRD_002132 N5  N5  N 0 1 Y N N 13.365 2.064  11.983 -0.324  5.278  -0.775 3V8 3 N8   polymer 1 1 28  ? ? ? 
PRD_002132 N6  N6  N 0 1 Y N N 12.077 2.018  12.222 -1.177  4.675  -1.521 3V8 3 N9   polymer 1 1 29  ? ? ? 
PRD_002132 N7  N7  N 0 1 N N N 7.879  -1.188 9.641  0.509   -1.176 -0.783 PHE 4 N    polymer 1 1 30  ? ? ? 
PRD_002132 C20 C20 C 0 1 N N S 8.184  -2.609 9.550  1.409   -1.456 0.364  PHE 4 CA   polymer 1 1 31  ? ? ? 
PRD_002132 C21 C21 C 0 1 N N N 8.412  -2.997 8.090  2.775   -1.780 -0.187 PHE 4 C    polymer 1 1 32  ? ? ? 
PRD_002132 O5  O5  O 0 1 N N N 8.169  -2.197 7.190  2.937   -1.896 -1.384 PHE 4 O    polymer 1 1 33  ? ? ? 
PRD_002132 C22 C22 C 0 1 N N N 7.123  -3.464 10.277 0.876   -2.654 1.154  PHE 4 CB   polymer 1 1 34  ? ? ? 
PRD_002132 C23 C23 C 0 1 Y N N 5.802  -3.605 9.560  0.721   -3.836 0.231  PHE 4 CG   polymer 1 1 35  ? ? ? 
PRD_002132 C24 C24 C 0 1 Y N N 5.512  -4.748 8.823  1.729   -4.778 0.140  PHE 4 CD1  polymer 1 1 36  ? ? ? 
PRD_002132 C25 C25 C 0 1 Y N N 4.847  -2.600 9.618  -0.430  -3.980 -0.521 PHE 4 CD2  polymer 1 1 37  ? ? ? 
PRD_002132 C26 C26 C 0 1 Y N N 4.310  -4.870 8.144  1.587   -5.861 -0.707 PHE 4 CE1  polymer 1 1 38  ? ? ? 
PRD_002132 C27 C27 C 0 1 Y N N 3.638  -2.726 8.948  -0.571  -5.063 -1.368 PHE 4 CE2  polymer 1 1 39  ? ? ? 
PRD_002132 C28 C28 C 0 1 Y N N 3.371  -3.857 8.202  0.438   -6.003 -1.462 PHE 4 CZ   polymer 1 1 40  ? ? ? 
PRD_002132 O6  O6  O 0 1 N N N 9.074  -6.855 7.186  4.762   -4.411 1.087  HOX 5 O    polymer 1 1 41  ? ? ? 
PRD_002132 C29 C29 C 0 1 N N N 9.090  -6.026 6.313  5.316   -3.801 0.204  HOX 5 C    polymer 1 1 42  ? ? ? 
PRD_002132 N8  N8  N 0 1 N N N 8.973  -4.190 7.880  3.815   -1.934 0.670  HOX 5 N    polymer 1 1 43  ? ? ? 
PRD_002132 O7  O7  O 0 1 N Y N 8.745  -6.239 5.084  6.107   -4.449 -0.666 HOX 5 OXT  polymer 1 1 44  ? ? ? 
PRD_002132 C30 C30 C 0 1 N N S 9.510  -4.592 6.588  5.120   -2.310 0.079  HOX 5 CA   polymer 1 1 45  ? ? ? 
PRD_002132 C31 C31 C 0 1 N N N 11.048 -4.484 6.577  6.236   -1.588 0.829  HOX 5 CB   polymer 1 1 46  ? ? ? 
PRD_002132 C32 C32 C 0 1 Y N N 11.530 -3.093 6.916  5.986   -0.103 0.851  HOX 5 CG   polymer 1 1 47  ? ? ? 
PRD_002132 C33 C33 C 0 1 Y N N 12.557 -0.556 7.523  5.520   2.632  0.942  HOX 5 CZ   polymer 1 1 48  ? ? ? 
PRD_002132 N9  N9  N 0 1 N N N 13.238 0.661  7.809  5.301   4.005  1.022  HOX 5 NZ   polymer 1 1 49  ? ? ? 
PRD_002132 C34 C34 C 0 1 Y N N 11.895 -2.766 8.212  5.280   0.511  -0.164 HOX 5 CD1  polymer 1 1 50  ? ? ? 
PRD_002132 C35 C35 C 0 1 Y N N 11.633 -2.116 5.938  6.482   0.649  1.901  HOX 5 CD2  polymer 1 1 51  ? ? ? 
PRD_002132 C36 C36 C 0 1 Y N N 12.390 -1.510 8.522  5.047   1.874  -0.121 HOX 5 CE1  polymer 1 1 52  ? ? ? 
PRD_002132 C37 C37 C 0 1 Y N N 12.145 -0.861 6.230  6.256   2.008  1.946  HOX 5 CE2  polymer 1 1 53  ? ? ? 
PRD_002132 H1  H1  H 0 1 N Y N 3.231  6.018  15.732 -9.662  -0.990 -0.140 MAA 1 H    polymer 1 1 54  ? ? ? 
PRD_002132 H2  H2  H 0 1 N N N 4.530  6.356  17.659 -10.194 -2.564 1.635  MAA 1 HM1  polymer 1 1 55  ? ? ? 
PRD_002132 H3  H3  H 0 1 N N N 3.752  4.738  17.646 -9.925  -1.234 2.786  MAA 1 HM2  polymer 1 1 56  ? ? ? 
PRD_002132 H4  H4  H 0 1 N N N 5.486  4.904  17.209 -11.264 -1.141 1.617  MAA 1 HM3  polymer 1 1 57  ? ? ? 
PRD_002132 H5  H5  H 0 1 N N N 3.453  3.588  15.446 -7.768  -1.433 2.047  MAA 1 HA   polymer 1 1 58  ? ? ? 
PRD_002132 H6  H6  H 0 1 N N N 3.269  3.787  12.985 -7.925  -2.398 -0.845 MAA 1 HB1  polymer 1 1 59  ? ? ? 
PRD_002132 H7  H7  H 0 1 N N N 2.325  5.075  13.809 -6.701  -2.892 0.349  MAA 1 HB2  polymer 1 1 60  ? ? ? 
PRD_002132 H8  H8  H 0 1 N N N 3.916  5.461  13.068 -8.408  -3.335 0.590  MAA 1 HB3  polymer 1 1 61  ? ? ? 
PRD_002132 H9  H9  H 0 1 N N N 4.738  1.952  14.346 -5.335  -1.205 0.910  VAL 2 H    polymer 1 1 62  ? ? ? 
PRD_002132 H10 H10 H 0 1 N N N 7.611  2.782  14.204 -5.232  1.128  -0.843 VAL 2 HA   polymer 1 1 63  ? ? ? 
PRD_002132 H11 H11 H 0 1 N N N 8.329  0.644  14.966 -3.787  2.398  0.785  VAL 2 HB   polymer 1 1 64  ? ? ? 
PRD_002132 H12 H12 H 0 0 N N N 7.447  0.599  17.284 -6.607  1.729  1.744  VAL 2 HG11 polymer 1 1 65  ? ? ? 
PRD_002132 H13 H13 H 0 0 N N N 7.817  2.265  16.723 -5.677  3.180  2.187  VAL 2 HG12 polymer 1 1 66  ? ? ? 
PRD_002132 H14 H14 H 0 0 N N N 6.114  1.696  16.787 -6.192  2.933  0.501  VAL 2 HG13 polymer 1 1 67  ? ? ? 
PRD_002132 H15 H15 H 0 0 N N N 6.792  -1.122 15.715 -3.135  0.461  2.188  VAL 2 HG21 polymer 1 1 68  ? ? ? 
PRD_002132 H16 H16 H 0 0 N N N 5.402  -0.159 15.108 -3.892  1.736  3.172  VAL 2 HG22 polymer 1 1 69  ? ? ? 
PRD_002132 H17 H17 H 0 0 N N N 6.635  -0.779 13.959 -4.822  0.285  2.729  VAL 2 HG23 polymer 1 1 70  ? ? ? 
PRD_002132 H18 H18 H 0 1 N N N 10.124 0.862  9.845  0.290   1.344  -2.390 3V8 3 H21  polymer 1 1 71  ? ? ? 
PRD_002132 H19 H19 H 0 1 N N N 9.159  2.193  9.121  -0.820  0.833  -3.688 3V8 3 H20  polymer 1 1 72  ? ? ? 
PRD_002132 H20 H20 H 0 1 N N N 7.228  1.321  10.021 -1.590  -0.785 -2.274 3V8 3 HA   polymer 1 1 73  ? ? ? 
PRD_002132 H21 H21 H 0 1 N N N 9.607  3.644  10.857 -1.837  2.865  -3.441 3V8 3 H22  polymer 1 1 74  ? ? ? 
PRD_002132 H22 H22 H 0 1 N N N 9.953  1.399  12.885 -3.055  2.712  -0.895 3V8 3 H24  polymer 1 1 75  ? ? ? 
PRD_002132 H23 H23 H 0 1 N N N 9.172  3.005  13.082 -3.704  2.023  -2.405 3V8 3 H23  polymer 1 1 76  ? ? ? 
PRD_002132 H24 H24 H 0 1 N N N 15.814 2.270  8.283  3.033   2.936  0.227  3V8 3 H11  polymer 1 1 77  ? ? ? 
PRD_002132 H25 H25 H 0 1 N N N 14.141 2.922  8.213  3.051   4.039  -1.173 3V8 3 H10  polymer 1 1 78  ? ? ? 
PRD_002132 H26 H26 H 0 1 N N N 15.625 2.065  10.746 1.614   4.332  1.481  3V8 3 H13  polymer 1 1 79  ? ? ? 
PRD_002132 H27 H27 H 0 1 N N N 15.342 3.754  10.205 1.990   5.765  0.496  3V8 3 H12  polymer 1 1 80  ? ? ? 
PRD_002132 H28 H28 H 0 1 N N N 12.175 3.623  9.386  0.820   2.284  -0.851 3V8 3 H42  polymer 1 1 81  ? ? ? 
PRD_002132 H29 H29 H 0 1 N N N 7.411  -0.733 8.883  0.564   -1.671 -1.617 PHE 4 H    polymer 1 1 82  ? ? ? 
PRD_002132 H30 H30 H 0 1 N N N 9.136  -2.779 10.075 1.472   -0.584 1.014  PHE 4 HA   polymer 1 1 83  ? ? ? 
PRD_002132 H31 H31 H 0 1 N N N 7.540  -4.472 10.421 1.576   -2.905 1.950  PHE 4 HB2  polymer 1 1 84  ? ? ? 
PRD_002132 H32 H32 H 0 1 N N N 6.930  -3.003 11.257 -0.092  -2.403 1.587  PHE 4 HB3  polymer 1 1 85  ? ? ? 
PRD_002132 H33 H33 H 0 1 N N N 6.233  -5.551 8.779  2.626   -4.668 0.730  PHE 4 HD1  polymer 1 1 86  ? ? ? 
PRD_002132 H34 H34 H 0 1 N N N 5.047  -1.708 10.192 -1.219  -3.246 -0.446 PHE 4 HD2  polymer 1 1 87  ? ? ? 
PRD_002132 H35 H35 H 0 1 N N N 4.106  -5.760 7.567  2.374   -6.597 -0.778 PHE 4 HE1  polymer 1 1 88  ? ? ? 
PRD_002132 H36 H36 H 0 1 N N N 2.903  -1.937 9.010  -1.471  -5.176 -1.955 PHE 4 HE2  polymer 1 1 89  ? ? ? 
PRD_002132 H37 H37 H 0 1 N N N 2.437  -3.949 7.668  0.328   -6.849 -2.124 PHE 4 HZ   polymer 1 1 90  ? ? ? 
PRD_002132 H38 H38 H 0 1 N N N 9.027  -4.835 8.642  3.713   -1.803 1.627  HOX 5 H    polymer 1 1 91  ? ? ? 
PRD_002132 H39 H39 H 0 1 N Y N 8.480  -7.145 4.982  6.202   -5.404 -0.545 HOX 5 HXT  polymer 1 1 92  ? ? ? 
PRD_002132 H40 H40 H 0 1 N N N 9.105  -3.943 5.797  5.145   -2.030 -0.974 HOX 5 HA   polymer 1 1 93  ? ? ? 
PRD_002132 H41 H41 H 0 1 N N N 11.457 -5.189 7.315  6.280   -1.960 1.854  HOX 5 HB   polymer 1 1 94  ? ? ? 
PRD_002132 H42 H42 H 0 1 N N N 11.414 -4.750 5.574  7.190   -1.787 0.338  HOX 5 HBA  polymer 1 1 95  ? ? ? 
PRD_002132 H43 H43 H 0 1 N N N 12.919 1.476  7.324  5.949   4.536  1.530  HOX 5 HNZ  polymer 1 1 96  ? ? ? 
PRD_002132 H44 H44 H 0 1 N N N 11.792 -3.503 8.994  4.911   -0.068 -0.998 HOX 5 HD1  polymer 1 1 97  ? ? ? 
PRD_002132 H45 H45 H 0 1 N N N 11.309 -2.336 4.932  7.046   0.169  2.688  HOX 5 HD2  polymer 1 1 98  ? ? ? 
PRD_002132 H46 H46 H 0 1 N N N 12.647 -1.270 9.543  4.507   2.347  -0.928 HOX 5 HE1  polymer 1 1 99  ? ? ? 
PRD_002132 H47 H47 H 0 1 N N N 12.224 -0.118 5.451  6.653   2.594  2.763  HOX 5 HE2  polymer 1 1 100 ? ? ? 
# 
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_002132 N1  C1  SING N N 1   
PRD_002132 N1  C2  SING N N 2   
PRD_002132 N1  H1  SING N N 3   
PRD_002132 C1  H2  SING N N 4   
PRD_002132 C1  H3  SING N N 5   
PRD_002132 C1  H4  SING N N 6   
PRD_002132 C2  C3  SING N N 7   
PRD_002132 C2  C4  SING N N 8   
PRD_002132 C2  H5  SING N N 9   
PRD_002132 C3  H6  SING N N 10  
PRD_002132 C3  H7  SING N N 11  
PRD_002132 C3  H8  SING N N 12  
PRD_002132 C4  O1  DOUB N N 13  
PRD_002132 N2  C5  SING N N 14  
PRD_002132 N2  H9  SING N N 15  
PRD_002132 C5  C6  SING N N 16  
PRD_002132 C5  C7  SING N N 17  
PRD_002132 C5  H10 SING N N 18  
PRD_002132 C6  O2  DOUB N N 19  
PRD_002132 C7  C8  SING N N 20  
PRD_002132 C7  C9  SING N N 21  
PRD_002132 C7  H11 SING N N 22  
PRD_002132 C8  H12 SING N N 23  
PRD_002132 C8  H13 SING N N 24  
PRD_002132 C8  H14 SING N N 25  
PRD_002132 C9  H15 SING N N 26  
PRD_002132 C9  H16 SING N N 27  
PRD_002132 C9  H17 SING N N 28  
PRD_002132 C10 C11 SING N N 29  
PRD_002132 C10 C13 SING N N 30  
PRD_002132 C11 C12 SING N N 31  
PRD_002132 C11 N3  SING N N 32  
PRD_002132 C12 O4  DOUB N N 33  
PRD_002132 C13 C14 SING N N 34  
PRD_002132 C13 N4  SING N N 35  
PRD_002132 C14 N3  SING N N 36  
PRD_002132 C15 C17 SING N N 37  
PRD_002132 C15 C16 SING N N 38  
PRD_002132 C16 C19 SING N N 39  
PRD_002132 C17 O3  DOUB N N 40  
PRD_002132 N4  C18 SING Y N 41  
PRD_002132 N4  N6  SING Y N 42  
PRD_002132 C18 C19 DOUB Y N 43  
PRD_002132 C19 N5  SING Y N 44  
PRD_002132 N5  N6  DOUB Y N 45  
PRD_002132 C10 H18 SING N N 46  
PRD_002132 C10 H19 SING N N 47  
PRD_002132 C11 H20 SING N N 48  
PRD_002132 C13 H21 SING N N 49  
PRD_002132 C14 H22 SING N N 50  
PRD_002132 C14 H23 SING N N 51  
PRD_002132 C15 H24 SING N N 52  
PRD_002132 C15 H25 SING N N 53  
PRD_002132 C16 H26 SING N N 54  
PRD_002132 C16 H27 SING N N 55  
PRD_002132 C18 H28 SING N N 56  
PRD_002132 N7  C20 SING N N 57  
PRD_002132 N7  H29 SING N N 58  
PRD_002132 C20 C21 SING N N 59  
PRD_002132 C20 C22 SING N N 60  
PRD_002132 C20 H30 SING N N 61  
PRD_002132 C21 O5  DOUB N N 62  
PRD_002132 C22 C23 SING N N 63  
PRD_002132 C22 H31 SING N N 64  
PRD_002132 C22 H32 SING N N 65  
PRD_002132 C23 C24 DOUB Y N 66  
PRD_002132 C23 C25 SING Y N 67  
PRD_002132 C24 C26 SING Y N 68  
PRD_002132 C24 H33 SING N N 69  
PRD_002132 C25 C27 DOUB Y N 70  
PRD_002132 C25 H34 SING N N 71  
PRD_002132 C26 C28 DOUB Y N 72  
PRD_002132 C26 H35 SING N N 73  
PRD_002132 C27 C28 SING Y N 74  
PRD_002132 C27 H36 SING N N 75  
PRD_002132 C28 H37 SING N N 76  
PRD_002132 O6  C29 DOUB N N 77  
PRD_002132 C30 C29 SING N N 78  
PRD_002132 C29 O7  SING N N 79  
PRD_002132 N8  C30 SING N N 80  
PRD_002132 N8  H38 SING N N 81  
PRD_002132 O7  H39 SING N N 82  
PRD_002132 C30 C31 SING N N 83  
PRD_002132 C30 H40 SING N N 84  
PRD_002132 C31 C32 SING N N 85  
PRD_002132 C31 H41 SING N N 86  
PRD_002132 C31 H42 SING N N 87  
PRD_002132 C34 C32 DOUB Y N 88  
PRD_002132 C32 C35 SING Y N 89  
PRD_002132 C36 C33 DOUB Y N 90  
PRD_002132 C33 C37 SING Y N 91  
PRD_002132 C33 N9  SING N N 92  
PRD_002132 N9  H43 SING N N 93  
PRD_002132 C34 C36 SING Y N 94  
PRD_002132 C34 H44 SING N N 95  
PRD_002132 C35 C37 DOUB Y N 96  
PRD_002132 C35 H45 SING N N 97  
PRD_002132 C36 H46 SING N N 98  
PRD_002132 C37 H47 SING N N 99  
PRD_002132 C4  N2  SING N N 100 
PRD_002132 C6  N3  SING N N 101 
PRD_002132 C12 N7  SING N N 102 
PRD_002132 C17 N9  SING N N 103 
PRD_002132 C21 N8  SING N N 104 
# 
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_002132 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N3CC4n1nnc(c1)CCC(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(NC(=O)C3C4)Cc5ccccc5)C(C)C)C(NC)C"                                                                                                                                                                                                                     
PRD_002132 InChI            InChI                1.06  "InChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1" 
PRD_002132 InChIKey         InChI                1.06  NYEKMUKTEVUDDH-PDKMNWOWSA-N                                                                                                                                                                                                                                                                                           
PRD_002132 SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(NC(=O)CCc5cn2nn5)cc4)C(O)=O"                                                                                                                                                                                          
PRD_002132 SMILES           CACTVS               3.385 "CN[CH](C)C(=O)N[CH](C(C)C)C(=O)N1C[CH]2C[CH]1C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccc(NC(=O)CCc5cn2nn5)cc4)C(O)=O"                                                                                                                                                                                                     
PRD_002132 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(cc3)NC(=O)CCc4cn2nn4)C(=O)O)Cc5ccccc5)NC"                                                                                                                                                                                           
PRD_002132 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(=O)N1CC2CC1C(=O)NC(C(=O)NC(Cc3ccc(cc3)NC(=O)CCc4cn2nn4)C(=O)O)Cc5ccccc5)NC(=O)C(C)NC"                                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002132 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(10S,13S,16S,19S)-16-benzyl-12-(N-methyl-L-alanyl-L-valyl)-3,14,17-trioxo-2,7,8,9,12,15,18-heptaazatetracyclo[19.2.2.1~6,9~.1~10,13~]heptacosa-1(23),6(27),7,21,24-pentaene-19-carboxylic acid" 
# 
