data_PRDCC_002284
# 
_chem_comp.id                                    PRD_002284 
_chem_comp.name                                  ? 
_chem_comp.formula                               "C37 H57 N11 O11" 
_chem_comp.formula_weight                        831.916 
_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_002284 C1  C1  C 0 1 N N N 25.407 -4.847  37.313 9.160   0.691  -0.073 PHQ 1 C1   polymer     1 1 1   ? ? ? 
PRD_002284 O1  O1  O 0 1 N N N 25.011 -4.397  38.377 9.506   -0.469 -0.181 PHQ 1 O1   polymer     1 1 2   ? ? ? 
PRD_002284 O2  O2  O 0 1 N N N 26.390 -4.176  36.578 10.057  1.680  -0.244 PHQ 1 O2   polymer     1 1 3   ? ? ? 
PRD_002284 C2  C2  C 0 1 N N N 27.359 -3.488  37.387 11.420  1.287  -0.554 PHQ 1 C2   polymer     1 1 4   ? ? ? 
PRD_002284 C3  C3  C 0 1 Y N N 27.252 -1.986  37.092 12.275  2.519  -0.709 PHQ 1 C3   polymer     1 1 5   ? ? ? 
PRD_002284 C4  C4  C 0 1 Y N N 28.247 -1.343  36.303 12.925  3.052  0.389  PHQ 1 C4   polymer     1 1 6   ? ? ? 
PRD_002284 C5  C5  C 0 1 Y N N 28.151 0.003   36.039 13.709  4.181  0.247  PHQ 1 C5   polymer     1 1 7   ? ? ? 
PRD_002284 C6  C6  C 0 1 Y N N 27.080 0.734   36.542 13.844  4.778  -0.992 PHQ 1 C6   polymer     1 1 8   ? ? ? 
PRD_002284 C7  C7  C 0 1 Y N N 26.102 0.097   37.316 13.195  4.245  -2.090 PHQ 1 C7   polymer     1 1 9   ? ? ? 
PRD_002284 C8  C8  C 0 1 Y N N 26.203 -1.270  37.583 12.414  3.112  -1.950 PHQ 1 C8   polymer     1 1 10  ? ? ? 
PRD_002284 N1  N1  N 0 1 N N N 24.664 -5.155  36.131 7.877   0.987  0.212  GLN 2 N    polymer     1 1 11  ? ? ? 
PRD_002284 C9  C9  C 0 1 N N S 23.320 -5.620  36.442 6.899   -0.089 0.391  GLN 2 CA   polymer     1 1 12  ? ? ? 
PRD_002284 C10 C10 C 0 1 N N N 23.361 -6.968  37.167 5.517   0.432  0.090  GLN 2 C    polymer     1 1 13  ? ? ? 
PRD_002284 O3  O3  O 0 1 N N N 24.276 -7.766  36.956 5.365   1.589  -0.243 GLN 2 O    polymer     1 1 14  ? ? ? 
PRD_002284 C11 C11 C 0 1 N N N 22.485 -5.722  35.158 6.951   -0.589 1.836  GLN 2 CB   polymer     1 1 15  ? ? ? 
PRD_002284 C12 C12 C 0 1 N N N 21.128 -6.357  35.363 8.313   -1.231 2.105  GLN 2 CG   polymer     1 1 16  ? ? ? 
PRD_002284 C13 C13 C 0 1 N N N 20.241 -6.316  34.141 8.364   -1.724 3.528  GLN 2 CD   polymer     1 1 17  ? ? ? 
PRD_002284 O4  O4  O 0 1 N N N 19.402 -7.192  33.948 7.406   -1.576 4.256  GLN 2 OE1  polymer     1 1 18  ? ? ? 
PRD_002284 N2  N2  N 0 1 N N N 20.409 -5.292  33.314 9.476   -2.329 3.992  GLN 2 NE2  polymer     1 1 19  ? ? ? 
PRD_002284 N3  N3  N 0 1 N N N 22.376 -7.215  38.030 4.452   -0.387 0.189  THR 3 N    polymer     1 1 20  ? ? ? 
PRD_002284 C14 C14 C 0 1 N N S 22.220 -8.520  38.654 3.109   0.120  -0.104 THR 3 CA   polymer     1 1 21  ? ? ? 
PRD_002284 C15 C15 C 0 1 N N N 21.891 -9.575  37.600 2.087   -0.711 0.629  THR 3 C    polymer     1 1 22  ? ? ? 
PRD_002284 O5  O5  O 0 1 N N N 21.717 -9.285  36.413 2.446   -1.634 1.329  THR 3 O    polymer     1 1 23  ? ? ? 
PRD_002284 C16 C16 C 0 1 N N R 21.115 -8.488  39.708 2.849   0.034  -1.610 THR 3 CB   polymer     1 1 24  ? ? ? 
PRD_002284 O6  O6  O 0 1 N N N 19.840 -8.397  39.058 2.833   -1.336 -2.013 THR 3 OG1  polymer     1 1 25  ? ? ? 
PRD_002284 C17 C17 C 0 1 N N N 21.293 -7.303  40.641 3.958   0.774  -2.361 THR 3 CG2  polymer     1 1 26  ? ? ? 
PRD_002284 N4  N4  N 0 1 N N N 21.792 -10.822 38.050 0.775   -0.426 0.509  ALA 4 N    polymer     1 1 27  ? ? ? 
PRD_002284 C18 C18 C 0 1 N N S 21.267 -11.870 37.195 -0.218  -1.234 1.222  ALA 4 CA   polymer     1 1 28  ? ? ? 
PRD_002284 C19 C19 C 0 1 N N N 19.806 -11.577 36.855 -1.538  -1.158 0.501  ALA 4 C    polymer     1 1 29  ? ? ? 
PRD_002284 O7  O7  O 0 1 N N N 19.151 -10.726 37.464 -1.640  -0.495 -0.510 ALA 4 O    polymer     1 1 30  ? ? ? 
PRD_002284 C20 C20 C 0 1 N N N 21.399 -13.232 37.874 -0.383  -0.698 2.646  ALA 4 CB   polymer     1 1 31  ? ? ? 
PRD_002284 N5  N5  N 0 1 N N N 19.299 -12.294 35.860 -2.606  -1.827 0.978  ARG 5 N    polymer     1 1 32  ? ? ? 
PRD_002284 C21 C21 C 0 1 N N S 17.919 -12.121 35.426 -3.891  -1.754 0.277  ARG 5 CA   polymer     1 1 33  ? ? ? 
PRD_002284 C22 C22 C 0 1 N N N 17.168 -13.443 35.485 -5.010  -2.025 1.248  ARG 5 C    polymer     1 1 34  ? ? ? 
PRD_002284 O8  O8  O 0 1 N N N 17.766 -14.497 35.694 -4.760  -2.257 2.412  ARG 5 O    polymer     1 1 35  ? ? ? 
PRD_002284 C23 C23 C 0 1 N N N 17.868 -11.549 34.010 -3.921  -2.797 -0.841 ARG 5 CB   polymer     1 1 36  ? ? ? 
PRD_002284 C24 C24 C 0 1 N N N 18.564 -10.210 33.860 -2.865  -2.450 -1.893 ARG 5 CG   polymer     1 1 37  ? ? ? 
PRD_002284 C25 C25 C 0 1 N N N 18.518 -9.724  32.420 -2.896  -3.494 -3.011 ARG 5 CD   polymer     1 1 38  ? ? ? 
PRD_002284 N6  N6  N 0 1 N N N 17.150 -9.512  31.958 -1.885  -3.161 -4.017 ARG 5 NE   polymer     1 1 39  ? ? ? 
PRD_002284 C26 C26 C 0 1 N N N 16.461 -8.390  32.143 -1.727  -3.958 -5.118 ARG 5 CZ   polymer     1 1 40  ? ? ? 
PRD_002284 N7  N7  N 0 1 N N N 17.009 -7.367  32.786 -2.493  -5.036 -5.274 ARG 5 NH1  polymer     1 1 41  ? ? ? 
PRD_002284 N8  N8  N 1 1 N N N 15.221 -8.292  31.684 -0.808  -3.655 -6.033 ARG 5 NH2  polymer     1 1 42  ? ? ? 
PRD_002284 N9  N9  N 0 1 N N N 15.855 -13.383 35.297 -6.289  -2.010 0.824  LYS 6 N    polymer     1 1 43  ? ? ? 
PRD_002284 C27 C27 C 0 1 N N S 15.021 -14.604 35.308 -7.377  -2.274 1.769  LYS 6 CA   polymer     1 1 44  ? ? ? 
PRD_002284 C28 C28 C 0 1 N N N 13.840 -14.319 34.306 -7.587  -3.762 1.891  LYS 6 C    polymer     1 1 45  ? ? ? 
PRD_002284 O9  O9  O 0 1 N N N 13.487 -13.177 34.081 -6.895  -4.526 1.251  LYS 6 O    polymer     1 1 46  ? ? ? 
PRD_002284 C29 C29 C 0 1 N N N 14.474 -14.849 36.753 -8.663  -1.618 1.262  LYS 6 CB   polymer     1 1 47  ? ? ? 
PRD_002284 C30 C30 C 0 1 N N N 13.514 -13.744 37.244 -8.492  -0.098 1.257  LYS 6 CG   polymer     1 1 48  ? ? ? 
PRD_002284 C31 C31 C 0 1 N N N 12.948 -13.935 38.663 -9.778  0.559  0.750  LYS 6 CD   polymer     1 1 49  ? ? ? 
PRD_002284 C32 C32 C 0 1 N N N 12.341 -12.668 39.313 -9.606  2.079  0.744  LYS 6 CE   polymer     1 1 50  ? ? ? 
PRD_002284 N10 N10 N 1 1 N N N 11.614 -12.880 40.568 -10.841 2.709  0.258  LYS 6 NZ   polymer     1 1 51  ? ? ? 
PRD_002284 N11 N11 N 0 1 N N N 13.182 -15.365 33.668 -8.543  -4.243 2.710  NH2 7 N    polymer     1 1 52  ? ? ? 
PRD_002284 C33 C33 C 0 1 N N N 11.918 -12.240 41.773 -10.684 4.098  0.253  FOA 8 C1   non-polymer 2 2 53  ? ? ? 
PRD_002284 C34 C34 C 0 1 Y N N 11.144 -12.488 43.063 -11.745 4.927  -0.178 FOA 8 C2   non-polymer 2 2 54  ? ? ? 
PRD_002284 C35 C35 C 0 1 Y N N 11.285 -12.064 44.351 -11.728 6.307  -0.235 FOA 8 C3   non-polymer 2 2 55  ? ? ? 
PRD_002284 C36 C36 C 0 1 Y N N 10.240 -12.644 45.118 -12.983 6.701  -0.719 FOA 8 C4   non-polymer 2 2 56  ? ? ? 
PRD_002284 C37 C37 C 0 1 Y N N 9.528  -13.398 44.246 -13.700 5.575  -0.935 FOA 8 C5   non-polymer 2 2 57  ? ? ? 
PRD_002284 O10 O10 O 0 1 N N N 12.837 -11.450 41.811 -9.637  4.593  0.619  FOA 8 O6   non-polymer 2 2 58  ? ? ? 
PRD_002284 O11 O11 O 0 1 Y N N 10.049 -13.333 42.965 -12.953 4.512  -0.614 FOA 8 O8   non-polymer 2 2 59  ? ? ? 
PRD_002284 H1  H1  H 0 1 N N N 27.154 -3.674  38.452 11.814  0.671  0.254  PHQ 1 H21  polymer     1 1 60  ? ? ? 
PRD_002284 H2  H2  H 0 1 N N N 28.370 -3.845  37.141 11.431  0.719  -1.484 PHQ 1 H22  polymer     1 1 61  ? ? ? 
PRD_002284 H3  H3  H 0 1 N N N 29.077 -1.912  35.912 12.819  2.585  1.357  PHQ 1 H41  polymer     1 1 62  ? ? ? 
PRD_002284 H4  H4  H 0 1 N N N 28.906 0.492   35.442 14.216  4.598  1.105  PHQ 1 H51  polymer     1 1 63  ? ? ? 
PRD_002284 H5  H5  H 0 1 N N N 27.003 1.791   36.336 14.456  5.661  -1.103 PHQ 1 H61  polymer     1 1 64  ? ? ? 
PRD_002284 H6  H6  H 0 1 N N N 25.269 0.663   37.707 13.300  4.711  -3.059 PHQ 1 H71  polymer     1 1 65  ? ? ? 
PRD_002284 H7  H7  H 0 1 N N N 25.448 -1.760  38.180 11.911  2.694  -2.808 PHQ 1 H81  polymer     1 1 66  ? ? ? 
PRD_002284 H8  H8  H 0 1 N N N 25.024 -5.062  35.203 7.600   1.913  0.298  GLN 2 H    polymer     1 1 67  ? ? ? 
PRD_002284 H9  H9  H 0 1 N N N 22.834 -4.891  37.106 7.134   -0.910 -0.286 GLN 2 HA   polymer     1 1 68  ? ? ? 
PRD_002284 H10 H10 H 0 1 N N N 22.337 -4.708  34.759 6.804   0.250  2.517  GLN 2 HB2  polymer     1 1 69  ? ? ? 
PRD_002284 H11 H11 H 0 1 N N N 23.044 -6.325  34.428 6.164   -1.327 1.994  GLN 2 HB3  polymer     1 1 70  ? ? ? 
PRD_002284 H12 H12 H 0 1 N N N 21.278 -7.409  35.647 8.460   -2.070 1.425  GLN 2 HG2  polymer     1 1 71  ? ? ? 
PRD_002284 H13 H13 H 0 1 N N N 20.617 -5.826  36.180 9.100   -0.493 1.948  GLN 2 HG3  polymer     1 1 72  ? ? ? 
PRD_002284 H14 H14 H 0 0 N N N 19.840 -5.212  32.495 10.243  -2.447 3.410  GLN 2 HE21 polymer     1 1 73  ? ? ? 
PRD_002284 H15 H15 H 0 0 N N N 21.104 -4.600  33.509 9.509   -2.646 4.908  GLN 2 HE22 polymer     1 1 74  ? ? ? 
PRD_002284 H16 H16 H 0 1 N N N 21.729 -6.486  38.254 4.574   -1.312 0.455  THR 3 H    polymer     1 1 75  ? ? ? 
PRD_002284 H17 H17 H 0 1 N N N 23.162 -8.803  39.147 3.033   1.158  0.219  THR 3 HA   polymer     1 1 76  ? ? ? 
PRD_002284 H18 H18 H 0 1 N N N 21.168 -9.414  40.300 1.887   0.492  -1.839 THR 3 HB   polymer     1 1 77  ? ? ? 
PRD_002284 H19 H19 H 0 1 N N N 19.682 -9.189  38.558 2.673   -1.466 -2.958 THR 3 HG1  polymer     1 1 78  ? ? ? 
PRD_002284 H20 H20 H 0 0 N N N 20.487 -7.301  41.390 4.920   0.316  -2.132 THR 3 HG21 polymer     1 1 79  ? ? ? 
PRD_002284 H21 H21 H 0 0 N N N 22.266 -7.380  41.149 3.773   0.713  -3.434 THR 3 HG22 polymer     1 1 80  ? ? ? 
PRD_002284 H22 H22 H 0 0 N N N 21.255 -6.370  40.060 3.970   1.820  -2.053 THR 3 HG23 polymer     1 1 81  ? ? ? 
PRD_002284 H23 H23 H 0 1 N N N 22.081 -11.039 38.983 0.489   0.312  -0.051 ALA 4 H    polymer     1 1 82  ? ? ? 
PRD_002284 H24 H24 H 0 1 N N N 21.841 -11.895 36.257 0.117   -2.270 1.260  ALA 4 HA   polymer     1 1 83  ? ? ? 
PRD_002284 H25 H25 H 0 1 N N N 20.996 -14.013 37.212 -0.717  0.339  2.607  ALA 4 HB1  polymer     1 1 84  ? ? ? 
PRD_002284 H26 H26 H 0 1 N N N 22.460 -13.437 38.080 -1.122  -1.298 3.176  ALA 4 HB2  polymer     1 1 85  ? ? ? 
PRD_002284 H27 H27 H 0 1 N N N 20.836 -13.227 38.819 0.573   -0.753 3.168  ALA 4 HB3  polymer     1 1 86  ? ? ? 
PRD_002284 H28 H28 H 0 1 N N N 19.876 -12.967 35.398 -2.525  -2.357 1.786  ARG 5 H    polymer     1 1 87  ? ? ? 
PRD_002284 H29 H29 H 0 1 N N N 17.417 -11.411 36.100 -4.014  -0.759 -0.151 ARG 5 HA   polymer     1 1 88  ? ? ? 
PRD_002284 H30 H30 H 0 1 N N N 18.349 -12.267 33.329 -3.709  -3.782 -0.425 ARG 5 HB2  polymer     1 1 89  ? ? ? 
PRD_002284 H31 H31 H 0 1 N N N 16.813 -11.424 33.725 -4.908  -2.804 -1.306 ARG 5 HB3  polymer     1 1 90  ? ? ? 
PRD_002284 H32 H32 H 0 1 N N N 18.064 -9.472  34.504 -3.078  -1.465 -2.309 ARG 5 HG2  polymer     1 1 91  ? ? ? 
PRD_002284 H33 H33 H 0 1 N N N 19.614 -10.315 34.170 -1.879  -2.443 -1.429 ARG 5 HG3  polymer     1 1 92  ? ? ? 
PRD_002284 H34 H34 H 0 1 N N N 19.068 -8.774  32.348 -2.684  -4.478 -2.595 ARG 5 HD2  polymer     1 1 93  ? ? ? 
PRD_002284 H35 H35 H 0 1 N N N 18.998 -10.476 31.776 -3.882  -3.500 -3.475 ARG 5 HD3  polymer     1 1 94  ? ? ? 
PRD_002284 H36 H36 H 0 1 N N N 16.701 -10.260 31.470 -1.327  -2.375 -3.904 ARG 5 HE   polymer     1 1 95  ? ? ? 
PRD_002284 H37 H37 H 0 0 N N N 16.487 -6.525  32.923 -3.162  -5.257 -4.608 ARG 5 HH11 polymer     1 1 96  ? ? ? 
PRD_002284 H38 H38 H 0 0 N N N 17.944 -7.438  33.133 -2.381  -5.602 -6.055 ARG 5 HH12 polymer     1 1 97  ? ? ? 
PRD_002284 H39 H39 H 0 0 N N N 14.702 -7.449  31.823 -0.251  -2.870 -5.919 ARG 5 HH21 polymer     1 1 98  ? ? ? 
PRD_002284 H40 H40 H 0 0 N N N 14.805 -9.061  31.199 -0.696  -4.220 -6.813 ARG 5 HH22 polymer     1 1 99  ? ? ? 
PRD_002284 H41 H41 H 0 1 N N N 15.422 -12.495 35.145 -6.489  -1.825 -0.107 LYS 6 H    polymer     1 1 100 ? ? ? 
PRD_002284 H42 H42 H 0 1 N N N 15.594 -15.480 34.970 -7.120  -1.863 2.744  LYS 6 HA   polymer     1 1 101 ? ? ? 
PRD_002284 H43 H43 H 0 1 N N N 13.935 -15.808 36.763 -8.873  -1.964 0.250  LYS 6 HB2  polymer     1 1 102 ? ? ? 
PRD_002284 H44 H44 H 0 1 N N N 15.328 -14.901 37.444 -9.491  -1.888 1.917  LYS 6 HB3  polymer     1 1 103 ? ? ? 
PRD_002284 H45 H45 H 0 1 N N N 14.059 -12.789 37.223 -8.282  0.248  2.269  LYS 6 HG2  polymer     1 1 104 ? ? ? 
PRD_002284 H46 H46 H 0 1 N N N 12.666 -13.698 36.545 -7.664  0.172  0.601  LYS 6 HG3  polymer     1 1 105 ? ? ? 
PRD_002284 H47 H47 H 0 1 N N N 12.160 -14.701 38.614 -9.987  0.213  -0.263 LYS 6 HD2  polymer     1 1 106 ? ? ? 
PRD_002284 H48 H48 H 0 1 N N N 13.765 -14.290 39.309 -10.606 0.289  1.405  LYS 6 HD3  polymer     1 1 107 ? ? ? 
PRD_002284 H49 H49 H 0 1 N N N 13.163 -11.965 39.514 -9.397  2.424  1.757  LYS 6 HE2  polymer     1 1 108 ? ? ? 
PRD_002284 H50 H50 H 0 1 N N N 11.643 -12.219 38.591 -8.778  2.349  0.089  LYS 6 HE3  polymer     1 1 109 ? ? ? 
PRD_002284 H51 H51 H 0 1 N N N 10.662 -12.646 40.371 -11.035 2.389  -0.679 LYS 6 HZ2  polymer     1 1 110 ? ? ? 
PRD_002284 H52 H52 H 0 1 N N N 11.684 -13.859 40.758 -11.608 2.459  0.864  LYS 6 HZ3  polymer     1 1 111 ? ? ? 
PRD_002284 H53 H53 H 0 1 N N N 12.432 -15.172 33.036 -9.096  -3.632 3.221  NH2 7 HN1  polymer     1 1 112 ? ? ? 
PRD_002284 H54 H54 H 0 1 N N N 13.459 -16.310 33.841 -8.678  -5.200 2.788  NH2 7 HN2  polymer     1 1 113 ? ? ? 
PRD_002284 H55 H55 H 0 1 N N N 12.055 -11.404 44.722 -10.909 6.955  0.041  FOA 8 H3   non-polymer 2 2 114 ? ? ? 
PRD_002284 H56 H56 H 0 1 N N N 10.052 -12.512 46.173 -13.314 7.715  -0.888 FOA 8 H4   non-polymer 2 2 115 ? ? ? 
PRD_002284 H57 H57 H 0 1 N N N 8.659  -13.979 44.517 -14.713 5.539  -1.309 FOA 8 H5   non-polymer 2 2 116 ? ? ? 
# 
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_002284 C1  O1  DOUB N N 1   
PRD_002284 C1  O2  SING N N 2   
PRD_002284 O2  C2  SING N N 3   
PRD_002284 C2  C3  SING N N 4   
PRD_002284 C2  H1  SING N N 5   
PRD_002284 C2  H2  SING N N 6   
PRD_002284 C3  C4  DOUB Y N 7   
PRD_002284 C3  C8  SING Y N 8   
PRD_002284 C4  C5  SING Y N 9   
PRD_002284 C4  H3  SING N N 10  
PRD_002284 C5  C6  DOUB Y N 11  
PRD_002284 C5  H4  SING N N 12  
PRD_002284 C6  C7  SING Y N 13  
PRD_002284 C6  H5  SING N N 14  
PRD_002284 C7  C8  DOUB Y N 15  
PRD_002284 C7  H6  SING N N 16  
PRD_002284 C8  H7  SING N N 17  
PRD_002284 N1  C9  SING N N 18  
PRD_002284 N1  H8  SING N N 19  
PRD_002284 C9  C10 SING N N 20  
PRD_002284 C9  C11 SING N N 21  
PRD_002284 C9  H9  SING N N 22  
PRD_002284 C10 O3  DOUB N N 23  
PRD_002284 C11 C12 SING N N 24  
PRD_002284 C11 H10 SING N N 25  
PRD_002284 C11 H11 SING N N 26  
PRD_002284 C12 C13 SING N N 27  
PRD_002284 C12 H12 SING N N 28  
PRD_002284 C12 H13 SING N N 29  
PRD_002284 C13 O4  DOUB N N 30  
PRD_002284 C13 N2  SING N N 31  
PRD_002284 N2  H14 SING N N 32  
PRD_002284 N2  H15 SING N N 33  
PRD_002284 N3  C14 SING N N 34  
PRD_002284 N3  H16 SING N N 35  
PRD_002284 C14 C15 SING N N 36  
PRD_002284 C14 C16 SING N N 37  
PRD_002284 C14 H17 SING N N 38  
PRD_002284 C15 O5  DOUB N N 39  
PRD_002284 C16 O6  SING N N 40  
PRD_002284 C16 C17 SING N N 41  
PRD_002284 C16 H18 SING N N 42  
PRD_002284 O6  H19 SING N N 43  
PRD_002284 C17 H20 SING N N 44  
PRD_002284 C17 H21 SING N N 45  
PRD_002284 C17 H22 SING N N 46  
PRD_002284 N4  C18 SING N N 47  
PRD_002284 N4  H23 SING N N 48  
PRD_002284 C18 C19 SING N N 49  
PRD_002284 C18 C20 SING N N 50  
PRD_002284 C18 H24 SING N N 51  
PRD_002284 C19 O7  DOUB N N 52  
PRD_002284 C20 H25 SING N N 53  
PRD_002284 C20 H26 SING N N 54  
PRD_002284 C20 H27 SING N N 55  
PRD_002284 N5  C21 SING N N 56  
PRD_002284 N5  H28 SING N N 57  
PRD_002284 C21 C22 SING N N 58  
PRD_002284 C21 C23 SING N N 59  
PRD_002284 C21 H29 SING N N 60  
PRD_002284 C22 O8  DOUB N N 61  
PRD_002284 C23 C24 SING N N 62  
PRD_002284 C23 H30 SING N N 63  
PRD_002284 C23 H31 SING N N 64  
PRD_002284 C24 C25 SING N N 65  
PRD_002284 C24 H32 SING N N 66  
PRD_002284 C24 H33 SING N N 67  
PRD_002284 C25 N6  SING N N 68  
PRD_002284 C25 H34 SING N N 69  
PRD_002284 C25 H35 SING N N 70  
PRD_002284 N6  C26 SING N N 71  
PRD_002284 N6  H36 SING N N 72  
PRD_002284 C26 N7  SING N N 73  
PRD_002284 C26 N8  DOUB N N 74  
PRD_002284 N7  H37 SING N N 75  
PRD_002284 N7  H38 SING N N 76  
PRD_002284 N8  H39 SING N N 77  
PRD_002284 N8  H40 SING N N 78  
PRD_002284 N9  C27 SING N N 79  
PRD_002284 N9  H41 SING N N 80  
PRD_002284 C27 C28 SING N N 81  
PRD_002284 C27 C29 SING N N 82  
PRD_002284 C27 H42 SING N N 83  
PRD_002284 C28 O9  DOUB N N 84  
PRD_002284 C29 C30 SING N N 85  
PRD_002284 C29 H43 SING N N 86  
PRD_002284 C29 H44 SING N N 87  
PRD_002284 C30 C31 SING N N 88  
PRD_002284 C30 H45 SING N N 89  
PRD_002284 C30 H46 SING N N 90  
PRD_002284 C31 C32 SING N N 91  
PRD_002284 C31 H47 SING N N 92  
PRD_002284 C31 H48 SING N N 93  
PRD_002284 C32 N10 SING N N 94  
PRD_002284 C32 H49 SING N N 95  
PRD_002284 C32 H50 SING N N 96  
PRD_002284 N10 H51 SING N N 97  
PRD_002284 N10 H52 SING N N 98  
PRD_002284 N11 H53 SING N N 99  
PRD_002284 N11 H54 SING N N 100 
PRD_002284 C33 C34 SING N N 101 
PRD_002284 C33 O10 DOUB N N 102 
PRD_002284 C34 C35 DOUB Y N 103 
PRD_002284 C34 O11 SING Y N 104 
PRD_002284 C35 C36 SING Y N 105 
PRD_002284 C35 H55 SING N N 106 
PRD_002284 C36 C37 DOUB Y N 107 
PRD_002284 C36 H56 SING N N 108 
PRD_002284 C37 O11 SING Y N 109 
PRD_002284 C37 H57 SING N N 110 
PRD_002284 C1  N1  SING N N 111 
PRD_002284 C10 N3  SING N N 112 
PRD_002284 C15 N4  SING N N 113 
PRD_002284 C19 N5  SING N N 114 
PRD_002284 C22 N9  SING N N 115 
PRD_002284 C28 N11 SING N N 116 
PRD_002284 N10 C33 SING N N 117 
# 
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_002284 InChI            InChI                1.06  "InChI=1S/C37H55N11O11/c1-21(44-35(56)29(22(2)49)48-33(54)26(15-16-28(38)50)47-37(57)59-20-23-10-4-3-5-11-23)31(52)46-25(13-8-18-43-36(40)41)32(53)45-24(30(39)51)12-6-7-17-42-34(55)27-14-9-19-58-27/h3-5,9-11,14,19,21-22,24-26,29,49H,6-8,12-13,15-18,20H2,1-2H3,(H2,38,50)(H2,39,51)(H,42,55)(H,44,56)(H,45,53)(H,46,52)(H,47,57)(H,48,54)(H4,40,41,43)/p+2/t21-,22+,24-,25-,26-,29-/m0/s1" 
PRD_002284 InChIKey         InChI                1.06  JOGCBIKBYVVUPG-JCMSDOQKSA-P                                                                                                                                                                                                                                                                                                                                                                     
PRD_002284 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH2+]C(=O)c2occc2)C(N)=O"                                                                                                                                                                                                                                                  
PRD_002284 SMILES           CACTVS               3.385 "C[CH](O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH2+]C(=O)c2occc2)C(N)=O"                                                                                                                                                                                                                                                            
PRD_002284 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)OCc2ccccc2)O"                                                                                                                                                                                                                                                  
PRD_002284 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH2+]C(=O)c1ccco1)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)OCc2ccccc2)O"                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002284 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "[(5~{S})-5-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-5-azanyl-5-oxidanylidene-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]pentanoyl]amino]-6-azanyl-6-oxidanylidene-hexyl]-(furan-2-ylcarbonyl)azanium" 
# 
