data_PRDCC_002222
# 
_chem_comp.id                                    PRD_002222 
_chem_comp.name                                  "N-(3-bromo-4-methoxybenzene-1-carbonyl)-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide" 
_chem_comp.formula                               "C38 H53 Br N7 O11 P" 
_chem_comp.formula_weight                        894.745 
_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_002222 O1  O1  O  0 1 N N N 188.740 20.395 146.194 -2.049  -0.119  -0.673 707 1 O1   polymer 1 1 1   ? ? ? 
PRD_002222 C1  C1  C  0 1 N N N 187.623 20.760 145.770 -2.505  0.726   -1.414 707 1 C1   polymer 1 1 2   ? ? ? 
PRD_002222 C2  C2  C  0 1 N N N 187.403 21.979 144.874 -3.971  1.071   -1.353 707 1 C2   polymer 1 1 3   ? ? ? 
PRD_002222 C3  C3  C  0 1 N N N 188.559 22.112 143.883 -4.651  0.218   -0.279 707 1 C3   polymer 1 1 4   ? ? ? 
PRD_002222 N1  N1  N  0 1 N N N 189.771 22.634 144.558 -6.076  0.553   -0.219 707 1 N1   polymer 1 1 5   ? ? ? 
PRD_002222 C4  C4  C  0 1 N N N 189.826 23.949 144.920 -6.880  -0.077  0.660  707 1 C4   polymer 1 1 6   ? ? ? 
PRD_002222 O2  O2  O  0 1 N N N 188.884 24.724 144.668 -6.423  -0.924  1.403  707 1 O2   polymer 1 1 7   ? ? ? 
PRD_002222 C5  C5  C  0 1 Y N N 191.011 24.471 145.468 -8.315  0.261   0.720  707 1 C5   polymer 1 1 8   ? ? ? 
PRD_002222 C6  C6  C  0 1 Y N N 190.905 25.753 146.010 -9.151  -0.392  1.631  707 1 C6   polymer 1 1 9   ? ? ? 
PRD_002222 C7  C7  C  0 1 Y N N 191.995 26.419 146.549 -10.490 -0.073  1.684  707 1 C7   polymer 1 1 10  ? ? ? 
PRD_002222 BR1 BR1 BR 0 0 N N N 191.492 28.211 147.240 -11.622 -0.955  2.916  707 1 BR   polymer 1 1 11  ? ? ? 
PRD_002222 C8  C8  C  0 1 Y N N 193.271 25.782 146.564 -11.010 0.896   0.833  707 1 C8   polymer 1 1 12  ? ? ? 
PRD_002222 O3  O3  O  0 1 N N N 194.326 26.485 147.104 -12.330 1.207   0.888  707 1 O3   polymer 1 1 13  ? ? ? 
PRD_002222 C9  C9  C  0 1 N N N 195.421 25.794 147.724 -12.799 2.211   -0.014 707 1 C9   polymer 1 1 14  ? ? ? 
PRD_002222 C10 C10 C  0 1 Y N N 193.407 24.501 145.999 -10.182 1.546   -0.073 707 1 C10  polymer 1 1 15  ? ? ? 
PRD_002222 C11 C11 C  0 1 Y N N 192.287 23.855 145.449 -8.841  1.237   -0.129 707 1 C11  polymer 1 1 16  ? ? ? 
PRD_002222 C12 C12 C  0 1 N N N 185.347 19.519 148.014 0.468   1.828   -1.305 56A 2 C    polymer 1 1 17  ? ? ? 
PRD_002222 N2  N2  N  0 1 N N N 186.834 20.787 146.755 -1.700  1.360   -2.289 56A 2 N    polymer 1 1 18  ? ? ? 
PRD_002222 O4  O4  O  0 1 N N N 184.502 20.404 147.833 -0.135  2.598   -0.588 56A 2 O    polymer 1 1 19  ? ? ? 
PRD_002222 C13 C13 C  0 1 N N S 186.845 19.841 147.878 -0.274  1.029   -2.345 56A 2 CA   polymer 1 1 20  ? ? ? 
PRD_002222 C14 C14 C  0 1 N N N 187.670 20.333 149.114 0.274   1.366   -3.734 56A 2 CB   polymer 1 1 21  ? ? ? 
PRD_002222 C15 C15 C  0 1 Y N N 187.234 21.794 149.423 -0.382  0.479   -4.761 56A 2 CG   polymer 1 1 22  ? ? ? 
PRD_002222 C16 C16 C  0 1 N N N 189.139 23.190 148.453 1.372   -1.340  -4.878 56A 2 C27  polymer 1 1 23  ? ? ? 
PRD_002222 C17 C17 C  0 1 N N N 190.259 23.333 149.503 1.164   -2.185  -3.620 56A 2 C28  polymer 1 1 24  ? ? ? 
PRD_002222 C18 C18 C  0 1 N N N 191.433 22.518 149.012 2.484   -2.853  -3.230 56A 2 C29  polymer 1 1 25  ? ? ? 
PRD_002222 C19 C19 C  0 1 N N N 192.807 23.147 149.062 2.275   -3.698  -1.971 56A 2 C30  polymer 1 1 26  ? ? ? 
PRD_002222 C20 C20 C  0 1 N N N 193.471 22.636 150.327 3.595   -4.366  -1.581 56A 2 C31  polymer 1 1 27  ? ? ? 
PRD_002222 C21 C21 C  0 1 N N N 195.000 22.393 150.132 3.386   -5.211  -0.322 56A 2 C32  polymer 1 1 28  ? ? ? 
PRD_002222 C22 C22 C  0 1 N N N 195.218 20.872 150.293 4.706   -5.879  0.068  56A 2 C33  polymer 1 1 29  ? ? ? 
PRD_002222 C23 C23 C  0 1 N N N 196.212 20.475 151.398 4.497   -6.724  1.326  56A 2 C34  polymer 1 1 30  ? ? ? 
PRD_002222 C24 C24 C  0 1 Y N N 197.493 20.441 150.804 5.797   -7.381  1.711  56A 2 C35  polymer 1 1 31  ? ? ? 
PRD_002222 C25 C25 C  0 1 Y N N 198.390 21.506 150.974 6.119   -8.626  1.203  56A 2 C36  polymer 1 1 32  ? ? ? 
PRD_002222 C26 C26 C  0 1 Y N N 199.655 21.481 150.366 7.312   -9.229  1.556  56A 2 C37  polymer 1 1 33  ? ? ? 
PRD_002222 C27 C27 C  0 1 Y N N 200.050 20.385 149.579 8.183   -8.588  2.417  56A 2 C38  polymer 1 1 34  ? ? ? 
PRD_002222 C28 C28 C  0 1 Y N N 199.159 19.308 149.409 7.860   -7.343  2.925  56A 2 C39  polymer 1 1 35  ? ? ? 
PRD_002222 C29 C29 C  0 1 Y N N 197.891 19.348 150.020 6.670   -6.738  2.569  56A 2 C40  polymer 1 1 36  ? ? ? 
PRD_002222 N3  N3  N  0 1 Y N N 187.888 22.941 149.121 0.108   -0.701  -5.253 56A 2 ND1  polymer 1 1 37  ? ? ? 
PRD_002222 C30 C30 C  0 1 Y N N 186.100 22.101 150.031 -1.565  0.692   -5.367 56A 2 CD2  polymer 1 1 38  ? ? ? 
PRD_002222 C31 C31 C  0 1 Y N N 187.120 23.938 149.562 -0.791  -1.165  -6.147 56A 2 CE1  polymer 1 1 39  ? ? ? 
PRD_002222 N4  N4  N  0 1 Y N N 186.019 23.422 150.120 -1.789  -0.327  -6.210 56A 2 NE2  polymer 1 1 40  ? ? ? 
PRD_002222 N5  N5  N  0 1 N N N 185.108 18.615 148.917 1.802   1.687   -1.172 SER 3 N    polymer 1 1 41  ? ? ? 
PRD_002222 C32 C32 C  0 1 N N S 183.822 18.084 149.476 2.523   2.464   -0.161 SER 3 CA   polymer 1 1 42  ? ? ? 
PRD_002222 C33 C33 C  0 1 N N N 183.375 19.008 150.610 3.963   2.620   -0.580 SER 3 C    polymer 1 1 43  ? ? ? 
PRD_002222 O5  O5  O  0 1 N N N 184.117 19.880 151.021 4.347   2.131   -1.621 SER 3 O    polymer 1 1 44  ? ? ? 
PRD_002222 C34 C34 C  0 1 N N N 183.987 16.645 149.998 2.460   1.735   1.183  SER 3 CB   polymer 1 1 45  ? ? ? 
PRD_002222 O6  O6  O  0 1 N N N 185.043 16.522 150.925 3.163   0.495   1.086  SER 3 OG   polymer 1 1 46  ? ? ? 
PRD_002222 N6  N6  N  0 1 N N N 182.164 18.775 151.090 4.822   3.303   0.202  TPO 4 N    polymer 1 1 47  ? ? ? 
PRD_002222 C35 C35 C  0 1 N N S 181.500 19.571 152.118 6.221   3.455   -0.206 TPO 4 CA   polymer 1 1 48  ? ? ? 
PRD_002222 C36 C36 C  0 1 N N R 180.187 18.845 152.373 6.807   4.710   0.444  TPO 4 CB   polymer 1 1 49  ? ? ? 
PRD_002222 C37 C37 C  0 1 N N N 179.336 19.560 153.401 5.936   5.919   0.097  TPO 4 CG2  polymer 1 1 50  ? ? ? 
PRD_002222 O7  O7  O  0 1 N N N 179.465 18.773 151.122 6.843   4.540   1.862  TPO 4 OG1  polymer 1 1 51  ? ? ? 
PRD_002222 P1  P1  P  0 1 N N N 179.119 17.358 150.393 8.206   4.593   2.717  TPO 4 P    polymer 1 1 52  ? ? ? 
PRD_002222 O8  O8  O  0 1 N N N 178.423 17.747 149.114 8.910   5.866   2.447  TPO 4 O1P  polymer 1 1 53  ? ? ? 
PRD_002222 O9  O9  O  0 1 N N N 178.257 16.684 151.466 7.859   4.494   4.286  TPO 4 O2P  polymer 1 1 54  ? ? ? 
PRD_002222 O10 O10 O  0 1 N N N 180.497 16.717 150.163 9.151   3.358   2.298  TPO 4 O3P  polymer 1 1 55  ? ? ? 
PRD_002222 C38 C38 C  0 1 N N N 182.333 19.646 153.368 7.006   2.247   0.235  TPO 4 C    polymer 1 1 56  ? ? ? 
PRD_002222 O11 O11 O  0 1 N N N 182.829 18.614 153.847 6.452   1.348   0.831  TPO 4 O    polymer 1 1 57  ? ? ? 
PRD_002222 N7  N7  N  0 1 N N N 182.850 20.756 153.741 8.325   2.166   -0.033 NH2 5 N    polymer 1 1 58  ? ? ? 
PRD_002222 H1  H1  H  0 1 N N N 187.350 22.884 145.496 -4.086  2.126   -1.105 707 1 H2   polymer 1 1 59  ? ? ? 
PRD_002222 H2  H2  H  0 1 N N N 186.460 21.859 144.320 -4.432  0.872   -2.320 707 1 H3   polymer 1 1 60  ? ? ? 
PRD_002222 H3  H3  H  0 1 N N N 188.267 22.804 143.079 -4.536  -0.837  -0.527 707 1 H4   polymer 1 1 61  ? ? ? 
PRD_002222 H4  H4  H  0 1 N N N 188.782 21.124 143.454 -4.190  0.416   0.688  707 1 H5   polymer 1 1 62  ? ? ? 
PRD_002222 H5  H5  H  0 1 N N N 190.543 22.027 144.747 -6.440  1.229   -0.812 707 1 H6   polymer 1 1 63  ? ? ? 
PRD_002222 H6  H6  H  0 1 N N N 189.942 26.242 146.009 -8.747  -1.144  2.292  707 1 H7   polymer 1 1 64  ? ? ? 
PRD_002222 H7  H7  H  0 1 N N N 196.156 26.525 148.090 -12.269 3.145   0.176  707 1 H8   polymer 1 1 65  ? ? ? 
PRD_002222 H8  H8  H  0 1 N N N 195.046 25.196 148.568 -12.616 1.892   -1.040 707 1 H9   polymer 1 1 66  ? ? ? 
PRD_002222 H9  H9  H  0 1 N N N 195.899 25.130 146.989 -13.868 2.363   0.134  707 1 H10  polymer 1 1 67  ? ? ? 
PRD_002222 H10 H10 H  0 1 N N N 194.371 24.015 145.988 -10.590 2.299   -0.733 707 1 H11  polymer 1 1 68  ? ? ? 
PRD_002222 H11 H11 H  0 1 N N N 192.400 22.876 145.006 -8.198  1.747   -0.831 707 1 H12  polymer 1 1 69  ? ? ? 
PRD_002222 H12 H12 H  0 1 N N N 186.145 21.512 146.772 -2.065  2.036   -2.882 56A 2 H    polymer 1 1 70  ? ? ? 
PRD_002222 H13 H13 H  0 1 N N N 187.334 18.920 147.528 -0.140  -0.035  -2.150 56A 2 HA   polymer 1 1 71  ? ? ? 
PRD_002222 H14 H14 H  0 1 N N N 187.464 19.689 149.982 0.060   2.409   -3.965 56A 2 HB   polymer 1 1 72  ? ? ? 
PRD_002222 H15 H15 H  0 1 N N N 188.745 20.304 148.882 1.351   1.203   -3.748 56A 2 HBA  polymer 1 1 73  ? ? ? 
PRD_002222 H16 H16 H  0 1 N N N 189.370 22.350 147.781 2.123   -0.574  -4.681 56A 2 H27  polymer 1 1 74  ? ? ? 
PRD_002222 H17 H17 H  0 0 N N N 189.064 24.118 147.867 1.711   -1.979  -5.694 56A 2 H27A polymer 1 1 75  ? ? ? 
PRD_002222 H18 H18 H  0 1 N N N 190.549 24.389 149.605 0.825   -1.546  -2.805 56A 2 H28  polymer 1 1 76  ? ? ? 
PRD_002222 H19 H19 H  0 0 N N N 189.915 22.952 150.476 0.413   -2.951  -3.818 56A 2 H28A polymer 1 1 77  ? ? ? 
PRD_002222 H20 H20 H  0 1 N N N 191.471 21.601 149.619 2.822   -3.492  -4.045 56A 2 H29  polymer 1 1 78  ? ? ? 
PRD_002222 H21 H21 H  0 0 N N N 191.232 22.255 147.963 3.234   -2.087  -3.033 56A 2 H29A polymer 1 1 79  ? ? ? 
PRD_002222 H22 H22 H  0 1 N N N 193.393 22.850 148.179 1.936   -3.059  -1.156 56A 2 H30  polymer 1 1 80  ? ? ? 
PRD_002222 H23 H23 H  0 0 N N N 192.722 24.243 149.094 1.525   -4.464  -2.168 56A 2 H30A polymer 1 1 81  ? ? ? 
PRD_002222 H24 H24 H  0 1 N N N 193.329 23.378 151.126 3.934   -5.005  -2.396 56A 2 H31  polymer 1 1 82  ? ? ? 
PRD_002222 H25 H25 H  0 0 N N N 192.996 21.688 150.619 4.345   -3.600  -1.384 56A 2 H31A polymer 1 1 83  ? ? ? 
PRD_002222 H26 H26 H  0 1 N N N 195.313 22.719 149.129 3.047   -4.571  0.493  56A 2 H32  polymer 1 1 84  ? ? ? 
PRD_002222 H27 H27 H  0 0 N N N 195.574 22.943 150.892 2.636   -5.977  -0.520 56A 2 H32A polymer 1 1 85  ? ? ? 
PRD_002222 H28 H28 H  0 1 N N N 194.247 20.410 150.524 5.045   -6.518  -0.747 56A 2 H33  polymer 1 1 86  ? ? ? 
PRD_002222 H29 H29 H  0 0 N N N 195.593 20.477 149.337 5.456   -5.113  0.265  56A 2 H33A polymer 1 1 87  ? ? ? 
PRD_002222 H30 H30 H  0 1 N N N 196.191 21.217 152.210 4.158   -6.084  2.141  56A 2 H34  polymer 1 1 88  ? ? ? 
PRD_002222 H31 H31 H  0 0 N N N 195.955 19.484 151.800 3.747   -7.490  1.129  56A 2 H34A polymer 1 1 89  ? ? ? 
PRD_002222 H32 H32 H  0 1 N N N 198.104 22.354 151.579 5.439   -9.127  0.530  56A 2 H36  polymer 1 1 90  ? ? ? 
PRD_002222 H33 H33 H  0 1 N N N 200.331 22.312 150.504 7.563   -10.201 1.159  56A 2 H37  polymer 1 1 91  ? ? ? 
PRD_002222 H34 H34 H  0 1 N N N 201.023 20.369 149.111 9.114   -9.059  2.693  56A 2 H38  polymer 1 1 92  ? ? ? 
PRD_002222 H35 H35 H  0 1 N N N 199.447 18.455 148.813 8.540   -6.843  3.599  56A 2 H39  polymer 1 1 93  ? ? ? 
PRD_002222 H36 H36 H  0 1 N N N 197.211 18.520 149.882 6.420   -5.764  2.963  56A 2 H40  polymer 1 1 94  ? ? ? 
PRD_002222 H37 H37 H  0 1 N N N 185.366 21.397 150.393 -2.220  1.535   -5.203 56A 2 HD2  polymer 1 1 95  ? ? ? 
PRD_002222 H38 H38 H  0 1 N N N 187.349 24.990 149.482 -0.700  -2.080  -6.714 56A 2 HE1  polymer 1 1 96  ? ? ? 
PRD_002222 H39 H39 H  0 1 N N N 185.929 18.199 149.309 2.284   1.071   -1.746 SER 3 H    polymer 1 1 97  ? ? ? 
PRD_002222 H40 H40 H  0 1 N N N 183.054 18.089 148.689 2.065   3.448   -0.063 SER 3 HA   polymer 1 1 98  ? ? ? 
PRD_002222 H41 H41 H  0 1 N N N 183.051 16.338 150.488 2.919   2.354   1.954  SER 3 HB2  polymer 1 1 99  ? ? ? 
PRD_002222 H42 H42 H  0 1 N N N 184.189 15.981 149.144 1.419   1.543   1.443  SER 3 HB3  polymer 1 1 100 ? ? ? 
PRD_002222 H43 H43 H  0 1 N N N 185.105 15.620 151.217 3.164   -0.021  1.904  SER 3 HG   polymer 1 1 101 ? ? ? 
PRD_002222 H44 H44 H  0 1 N N N 181.664 17.992 150.719 4.514   3.695   1.034  TPO 4 H    polymer 1 1 102 ? ? ? 
PRD_002222 H45 H45 H  0 1 N N N 181.294 20.585 151.745 6.275   3.548   -1.291 TPO 4 HA   polymer 1 1 103 ? ? ? 
PRD_002222 H46 H46 H  0 1 N N N 180.407 17.830 152.736 7.819   4.873   0.072  TPO 4 HB   polymer 1 1 104 ? ? ? 
PRD_002222 H47 H47 H  0 0 N N N 178.400 19.003 153.554 6.354   6.813   0.559  TPO 4 HG21 polymer 1 1 105 ? ? ? 
PRD_002222 H48 H48 H  0 0 N N N 179.885 19.622 154.352 5.909   6.049   -0.985 TPO 4 HG22 polymer 1 1 106 ? ? ? 
PRD_002222 H49 H49 H  0 0 N N N 179.105 20.574 153.044 4.925   5.757   0.468  TPO 4 HG23 polymer 1 1 107 ? ? ? 
PRD_002222 H50 H50 H  0 0 N N N 177.364 16.606 151.152 8.635   4.520   4.863  TPO 4 HOP2 polymer 1 1 108 ? ? ? 
PRD_002222 H51 H51 H  0 0 N N N 180.676 16.676 149.231 8.752   2.490   2.448  TPO 4 HOP3 polymer 1 1 109 ? ? ? 
PRD_002222 H52 H52 H  0 1 N N N 183.614 20.760 154.387 8.768   2.886   -0.509 NH2 5 HN1  polymer 1 1 110 ? ? ? 
PRD_002222 H53 H53 H  0 1 N N N 182.490 21.619 153.387 8.830   1.389   0.251  NH2 5 HN2  polymer 1 1 111 ? ? ? 
# 
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_002222 C3  N1  SING N N 1   
PRD_002222 C3  C2  SING N N 2   
PRD_002222 N1  C4  SING N N 3   
PRD_002222 O2  C4  DOUB N N 4   
PRD_002222 C2  C1  SING N N 5   
PRD_002222 C4  C5  SING N N 6   
PRD_002222 C11 C5  DOUB Y N 7   
PRD_002222 C11 C10 SING Y N 8   
PRD_002222 C5  C6  SING Y N 9   
PRD_002222 C1  O1  DOUB N N 10  
PRD_002222 C10 C8  DOUB Y N 11  
PRD_002222 C6  C7  DOUB Y N 12  
PRD_002222 C7  C8  SING Y N 13  
PRD_002222 C7  BR1 SING N N 14  
PRD_002222 C8  O3  SING N N 15  
PRD_002222 O3  C9  SING N N 16  
PRD_002222 C2  H1  SING N N 17  
PRD_002222 C2  H2  SING N N 18  
PRD_002222 C3  H3  SING N N 19  
PRD_002222 C3  H4  SING N N 20  
PRD_002222 N1  H5  SING N N 21  
PRD_002222 C6  H6  SING N N 22  
PRD_002222 C9  H7  SING N N 23  
PRD_002222 C9  H8  SING N N 24  
PRD_002222 C9  H9  SING N N 25  
PRD_002222 C10 H10 SING N N 26  
PRD_002222 C11 H11 SING N N 27  
PRD_002222 O4  C12 DOUB N N 28  
PRD_002222 C12 C13 SING N N 29  
PRD_002222 C13 N2  SING N N 30  
PRD_002222 N2  H12 SING N N 31  
PRD_002222 C13 C14 SING N N 32  
PRD_002222 C13 H13 SING N N 33  
PRD_002222 C15 C14 SING N N 34  
PRD_002222 C14 H14 SING N N 35  
PRD_002222 C14 H15 SING N N 36  
PRD_002222 C30 C15 DOUB Y N 37  
PRD_002222 C15 N3  SING Y N 38  
PRD_002222 N3  C16 SING N N 39  
PRD_002222 C16 C17 SING N N 40  
PRD_002222 C16 H16 SING N N 41  
PRD_002222 C16 H17 SING N N 42  
PRD_002222 C17 C18 SING N N 43  
PRD_002222 C17 H18 SING N N 44  
PRD_002222 C17 H19 SING N N 45  
PRD_002222 C18 C19 SING N N 46  
PRD_002222 C18 H20 SING N N 47  
PRD_002222 C18 H21 SING N N 48  
PRD_002222 C19 C20 SING N N 49  
PRD_002222 C19 H22 SING N N 50  
PRD_002222 C19 H23 SING N N 51  
PRD_002222 C20 C21 SING N N 52  
PRD_002222 C20 H24 SING N N 53  
PRD_002222 C20 H25 SING N N 54  
PRD_002222 C22 C21 SING N N 55  
PRD_002222 C21 H26 SING N N 56  
PRD_002222 C21 H27 SING N N 57  
PRD_002222 C22 C23 SING N N 58  
PRD_002222 C22 H28 SING N N 59  
PRD_002222 C22 H29 SING N N 60  
PRD_002222 C23 C24 SING N N 61  
PRD_002222 C23 H30 SING N N 62  
PRD_002222 C23 H31 SING N N 63  
PRD_002222 C24 C29 DOUB Y N 64  
PRD_002222 C24 C25 SING Y N 65  
PRD_002222 C25 C26 DOUB Y N 66  
PRD_002222 C25 H32 SING N N 67  
PRD_002222 C26 C27 SING Y N 68  
PRD_002222 C26 H33 SING N N 69  
PRD_002222 C28 C27 DOUB Y N 70  
PRD_002222 C27 H34 SING N N 71  
PRD_002222 C29 C28 SING Y N 72  
PRD_002222 C28 H35 SING N N 73  
PRD_002222 C29 H36 SING N N 74  
PRD_002222 C31 N3  SING Y N 75  
PRD_002222 N4  C30 SING Y N 76  
PRD_002222 C30 H37 SING N N 77  
PRD_002222 N4  C31 DOUB Y N 78  
PRD_002222 C31 H38 SING N N 79  
PRD_002222 N5  C32 SING N N 80  
PRD_002222 N5  H39 SING N N 81  
PRD_002222 C32 C33 SING N N 82  
PRD_002222 C32 C34 SING N N 83  
PRD_002222 C32 H40 SING N N 84  
PRD_002222 C33 O5  DOUB N N 85  
PRD_002222 C34 O6  SING N N 86  
PRD_002222 C34 H41 SING N N 87  
PRD_002222 C34 H42 SING N N 88  
PRD_002222 O6  H43 SING N N 89  
PRD_002222 N6  C35 SING N N 90  
PRD_002222 N6  H44 SING N N 91  
PRD_002222 C35 C36 SING N N 92  
PRD_002222 C35 C38 SING N N 93  
PRD_002222 C35 H45 SING N N 94  
PRD_002222 C36 C37 SING N N 95  
PRD_002222 C36 O7  SING N N 96  
PRD_002222 C36 H46 SING N N 97  
PRD_002222 C37 H47 SING N N 98  
PRD_002222 C37 H48 SING N N 99  
PRD_002222 C37 H49 SING N N 100 
PRD_002222 O7  P1  SING N N 101 
PRD_002222 P1  O8  DOUB N N 102 
PRD_002222 P1  O9  SING N N 103 
PRD_002222 P1  O10 SING N N 104 
PRD_002222 O9  H50 SING N N 105 
PRD_002222 O10 H51 SING N N 106 
PRD_002222 C38 O11 DOUB N N 107 
PRD_002222 N7  H52 SING N N 108 
PRD_002222 N7  H53 SING N N 109 
PRD_002222 C1  N2  SING N N 110 
PRD_002222 C12 N5  SING N N 111 
PRD_002222 C33 N6  SING N N 112 
PRD_002222 C38 N7  SING N N 113 
# 
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_002222 SMILES           ACDLabs              12.01 "O=C(NC(C(NC(C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)CO)=O)Cc2n(CCCCCCCCc1ccccc1)cnc2)CCNC(c3cc(c(OC)cc3)Br)=O"                                                                                                                                                                                                                                                              
PRD_002222 InChI            InChI                1.06  "InChI=1S/C38H53BrN7O11P/c1-25(57-58(53,54)55)34(35(40)49)45-38(52)31(23-47)44-37(51)30(43-33(48)17-18-42-36(50)27-15-16-32(56-2)29(39)20-27)21-28-22-41-24-46(28)19-11-6-4-3-5-8-12-26-13-9-7-10-14-26/h7,9-10,13-16,20,22,24-25,30-31,34,47H,3-6,8,11-12,17-19,21,23H2,1-2H3,(H2,40,49)(H,42,50)(H,43,48)(H,44,51)(H,45,52)(H2,53,54,55)/t25-,30+,31+,34+/m1/s1" 
PRD_002222 InChIKey         InChI                1.06  UPQZJHRNNZKUFC-ABPGDMOISA-N                                                                                                                                                                                                                                                                                                                                        
PRD_002222 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1Br)C(=O)NCCC(=O)N[C@@H](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O"                                                                                                                                                                                                                                            
PRD_002222 SMILES           CACTVS               3.385 "COc1ccc(cc1Br)C(=O)NCCC(=O)N[CH](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(N)=O"                                                                                                                                                                                                                                                    
PRD_002222 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O"                                                                                                                                                                                                                                               
PRD_002222 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O"                                                                                                                                                                                                                                                                
# 
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_002222 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-bromo-4-methoxybenzene-1-carbonyl)-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide"                                                                                                                             
PRD_002222 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R},3~{S})-4-azanyl-3-[[(2~{S})-2-[[(2~{S})-2-[3-[(3-bromanyl-4-methoxy-phenyl)carbonylamino]propanoylamino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate" 
# 
