data_PRDCC_000347
# 
_chem_comp.id                                    PRD_000347 
_chem_comp.name                                  "1-acetyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1R)-1-phosphonoethyl]-L-glutamamide" 
_chem_comp.formula                               "C33 H52 N7 O11 P" 
_chem_comp.formula_weight                        753.780 
_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_000347 C1  C1  C 0 1 N N N 10.523 29.417 41.080 -10.199 -1.633 1.363  ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_000347 O1  O1  O 0 1 N N N 10.542 28.340 41.687 -11.144 -1.785 2.108  ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_000347 N1  N1  N 0 1 N N N 9.875  29.549 39.918 -9.834  -0.394 0.981  PRO 2 N    polymer 1 1 3   ? ? ? 
PRD_000347 C2  C2  C 0 1 N N S 8.625  30.301 39.803 -8.714  -0.067 0.086  PRO 2 CA   polymer 1 1 4   ? ? ? 
PRD_000347 C3  C3  C 0 1 N N N 7.401  29.387 39.862 -7.423  -0.575 0.675  PRO 2 C    polymer 1 1 5   ? ? ? 
PRD_000347 O2  O2  O 0 1 N N N 7.547  28.166 39.804 -7.360  -0.845 1.856  PRO 2 O    polymer 1 1 6   ? ? ? 
PRD_000347 C4  C4  C 0 1 N N N 8.745  30.973 38.422 -8.663  1.470  -0.043 PRO 2 CB   polymer 1 1 7   ? ? ? 
PRD_000347 C5  C5  C 0 1 N N N 9.872  30.235 37.690 -9.403  1.950  1.233  PRO 2 CG   polymer 1 1 8   ? ? ? 
PRD_000347 C6  C6  C 0 1 N N N 10.363 29.125 38.598 -10.496 0.860  1.386  PRO 2 CD   polymer 1 1 9   ? ? ? 
PRD_000347 N2  N2  N 0 1 N N N 6.209  29.976 39.975 -6.339  -0.730 -0.111 VAL 3 N    polymer 1 1 10  ? ? ? 
PRD_000347 C7  C7  C 0 1 N N S 4.966  29.193 40.027 -5.084  -1.223 0.462  VAL 3 CA   polymer 1 1 11  ? ? ? 
PRD_000347 C8  C8  C 0 1 N N N 4.437  28.944 38.603 -3.927  -0.748 -0.379 VAL 3 C    polymer 1 1 12  ? ? ? 
PRD_000347 O3  O3  O 0 1 N N N 4.333  29.889 37.794 -4.127  -0.302 -1.489 VAL 3 O    polymer 1 1 13  ? ? ? 
PRD_000347 C9  C9  C 0 1 N N N 3.864  29.913 40.836 -5.102  -2.753 0.487  VAL 3 CB   polymer 1 1 14  ? ? ? 
PRD_000347 C10 C10 C 0 1 N N N 2.652  29.003 41.017 -6.179  -3.234 1.461  VAL 3 CG1  polymer 1 1 15  ? ? ? 
PRD_000347 C11 C11 C 0 1 N N N 4.400  30.402 42.198 -5.408  -3.283 -0.915 VAL 3 CG2  polymer 1 1 16  ? ? ? 
PRD_000347 N3  N3  N 0 1 N N N 4.101  27.689 38.317 -2.670  -0.819 0.102  TYR 4 N    polymer 1 1 17  ? ? ? 
PRD_000347 C12 C12 C 0 1 N N S 3.510  27.297 37.027 -1.559  -0.248 -0.664 TYR 4 CA   polymer 1 1 18  ? ? ? 
PRD_000347 C13 C13 C 0 1 N N N 2.034  26.969 37.221 -0.278  -0.946 -0.287 TYR 4 C    polymer 1 1 19  ? ? ? 
PRD_000347 O4  O4  O 0 1 N N N 1.620  26.523 38.300 -0.292  -1.834 0.540  TYR 4 O    polymer 1 1 20  ? ? ? 
PRD_000347 C14 C14 C 0 1 N N N 4.272  26.112 36.386 -1.438  1.244  -0.350 TYR 4 CB   polymer 1 1 21  ? ? ? 
PRD_000347 C15 C15 C 0 1 Y N N 5.634  26.522 35.852 -2.670  1.962  -0.839 TYR 4 CG   polymer 1 1 22  ? ? ? 
PRD_000347 C16 C16 C 0 1 Y N N 6.745  26.584 36.680 -3.760  2.110  -0.002 TYR 4 CD1  polymer 1 1 23  ? ? ? 
PRD_000347 C17 C17 C 0 1 Y N N 5.798  26.913 34.525 -2.706  2.476  -2.122 TYR 4 CD2  polymer 1 1 24  ? ? ? 
PRD_000347 C18 C18 C 0 1 Y N N 8.007  27.028 36.185 -4.890  2.768  -0.447 TYR 4 CE1  polymer 1 1 25  ? ? ? 
PRD_000347 C19 C19 C 0 1 Y N N 7.024  27.318 34.034 -3.833  3.135  -2.572 TYR 4 CE2  polymer 1 1 26  ? ? ? 
PRD_000347 C20 C20 C 0 1 Y N N 8.126  27.394 34.859 -4.931  3.279  -1.736 TYR 4 CZ   polymer 1 1 27  ? ? ? 
PRD_000347 O5  O5  O 0 1 N N N 9.328  27.814 34.308 -6.042  3.926  -2.177 TYR 4 OH   polymer 1 1 28  ? ? ? 
PRD_000347 N4  N4  N 0 1 N N N 1.244  27.201 36.175 0.883   -0.585 -0.868 TBG 5 N    polymer 1 1 29  ? ? ? 
PRD_000347 C21 C21 C 0 1 N N S -0.184 26.925 36.193 2.128   -1.263 -0.502 TBG 5 CA   polymer 1 1 30  ? ? ? 
PRD_000347 C22 C22 C 0 1 N N N -1.045 28.148 35.859 2.278   -2.538 -1.334 TBG 5 CB   polymer 1 1 31  ? ? ? 
PRD_000347 C23 C23 C 0 1 N N N -2.500 27.716 35.666 2.413   -2.169 -2.813 TBG 5 CG1  polymer 1 1 32  ? ? ? 
PRD_000347 C24 C24 C 0 1 N N N -0.952 29.173 36.986 3.527   -3.298 -0.883 TBG 5 CG2  polymer 1 1 33  ? ? ? 
PRD_000347 C25 C25 C 0 1 N N N -0.551 28.815 34.568 1.045   -3.423 -1.140 TBG 5 CG3  polymer 1 1 34  ? ? ? 
PRD_000347 C26 C26 C 0 1 N N N -0.364 25.759 35.257 3.296   -0.349 -0.769 TBG 5 C    polymer 1 1 35  ? ? ? 
PRD_000347 O6  O6  O 0 1 N N N 0.088  25.796 34.123 3.138   0.663  -1.419 TBG 5 O    polymer 1 1 36  ? ? ? 
PRD_000347 N5  N5  N 0 1 N N N -0.991 24.702 35.749 4.516   -0.655 -0.285 GLN 6 N    polymer 1 1 37  ? ? ? 
PRD_000347 C27 C27 C 0 1 N N S -1.166 23.480 34.982 5.630   0.280  -0.461 GLN 6 CA   polymer 1 1 38  ? ? ? 
PRD_000347 C28 C28 C 0 1 N N N -2.609 23.411 34.499 6.932   -0.476 -0.419 GLN 6 C    polymer 1 1 39  ? ? ? 
PRD_000347 O7  O7  O 0 1 N N N -3.564 23.700 35.237 6.931   -1.678 -0.258 GLN 6 O    polymer 1 1 40  ? ? ? 
PRD_000347 C29 C29 C 0 1 N N N -0.826 22.249 35.839 5.606   1.319  0.662  GLN 6 CB   polymer 1 1 41  ? ? ? 
PRD_000347 C30 C30 C 0 1 N N N 0.669  22.057 36.102 4.340   2.170  0.544  GLN 6 CG   polymer 1 1 42  ? ? ? 
PRD_000347 C31 C31 C 0 1 N N N 0.963  20.907 37.078 4.317   3.192  1.651  GLN 6 CD   polymer 1 1 43  ? ? ? 
PRD_000347 O8  O8  O 0 1 N N N 0.051  20.309 37.643 5.223   3.236  2.455  GLN 6 OE1  polymer 1 1 44  ? ? ? 
PRD_000347 N6  N6  N 0 1 N N N 2.248  20.613 37.284 3.288   4.058  1.747  GLN 6 NE2  polymer 1 1 45  ? ? ? 
PRD_000347 O9  O9  O 0 1 N N N -4.461 20.468 33.118 9.368   -0.829 2.170  GG7 7 O1A  polymer 1 1 46  ? ? ? 
PRD_000347 P1  P1  P 0 1 N N N -4.758 21.733 31.946 10.189  -0.256 1.080  GG7 7 P    polymer 1 1 47  ? ? ? 
PRD_000347 O10 O10 O 0 1 N N N -5.999 21.675 30.736 11.638  -0.956 1.076  GG7 7 O1B  polymer 1 1 48  ? ? ? 
PRD_000347 C32 C32 C 0 1 N N N -4.160 23.394 32.444 9.366   -0.552 -0.520 GG7 7 CA   polymer 1 1 49  ? ? ? 
PRD_000347 C33 C33 C 0 1 N N N -4.191 24.390 31.295 10.271  -0.071 -1.655 GG7 7 CB   polymer 1 1 50  ? ? ? 
PRD_000347 N7  N7  N 0 1 N N N -2.827 23.307 33.010 8.099   0.184  -0.561 GG7 7 N    polymer 1 1 51  ? ? ? 
PRD_000347 O11 O11 O 0 1 N N N ?      ?      ?      10.358  1.328  1.312  GG7 7 O1C  polymer 1 1 52  ? ? ? 
PRD_000347 H1  H1  H 0 1 N N N 11.040 30.268 41.497 -9.647  -2.492 1.010  ACE 1 H    polymer 1 1 53  ? ? ? 
PRD_000347 H2  H2  H 0 1 N N N 8.557  31.070 40.587 -8.878  -0.519 -0.892 PRO 2 HA   polymer 1 1 54  ? ? ? 
PRD_000347 H3  H3  H 0 1 N N N 7.801  30.876 37.866 -7.632  1.822  -0.047 PRO 2 HB2  polymer 1 1 55  ? ? ? 
PRD_000347 H4  H4  H 0 1 N N N 8.996  32.038 38.536 -9.188  1.799  -0.940 PRO 2 HB3  polymer 1 1 56  ? ? ? 
PRD_000347 H5  H5  H 0 1 N N N 9.492  29.809 36.750 -8.733  1.959  2.093  PRO 2 HG2  polymer 1 1 57  ? ? ? 
PRD_000347 H6  H6  H 0 1 N N N 10.695 30.931 37.471 -9.852  2.932  1.079  PRO 2 HG3  polymer 1 1 58  ? ? ? 
PRD_000347 H7  H7  H 0 1 N N N 11.461 29.057 38.584 -11.341 1.072  0.730  PRO 2 HD2  polymer 1 1 59  ? ? ? 
PRD_000347 H8  H8  H 0 1 N N N 9.932  28.155 38.308 -10.826 0.797  2.423  PRO 2 HD3  polymer 1 1 60  ? ? ? 
PRD_000347 H9  H9  H 0 1 N N N 6.160  30.974 40.025 -6.390  -0.514 -1.055 VAL 3 H    polymer 1 1 61  ? ? ? 
PRD_000347 H10 H10 H 0 1 N N N 5.166  28.220 40.500 -4.974  -0.844 1.478  VAL 3 HA   polymer 1 1 62  ? ? ? 
PRD_000347 H11 H11 H 0 1 N N N 3.546  30.795 40.262 -4.128  -3.122 0.810  VAL 3 HB   polymer 1 1 63  ? ? ? 
PRD_000347 H12 H12 H 0 0 N N N 1.879  29.531 41.594 -7.159  -2.919 1.104  VAL 3 HG11 polymer 1 1 64  ? ? ? 
PRD_000347 H13 H13 H 0 0 N N N 2.249  28.728 40.031 -6.149  -4.322 1.528  VAL 3 HG12 polymer 1 1 65  ? ? ? 
PRD_000347 H14 H14 H 0 0 N N N 2.954  28.093 41.556 -5.996  -2.805 2.446  VAL 3 HG13 polymer 1 1 66  ? ? ? 
PRD_000347 H15 H15 H 0 0 N N N 3.594  30.909 42.749 -4.641  -2.940 -1.609 VAL 3 HG21 polymer 1 1 67  ? ? ? 
PRD_000347 H16 H16 H 0 0 N N N 4.758  29.541 42.782 -5.421  -4.372 -0.897 VAL 3 HG22 polymer 1 1 68  ? ? ? 
PRD_000347 H17 H17 H 0 0 N N N 5.231  31.104 42.034 -6.382  -2.913 -1.238 VAL 3 HG23 polymer 1 1 69  ? ? ? 
PRD_000347 H18 H18 H 0 1 N N N 4.256  26.982 39.007 -2.501  -1.249 0.955  TYR 4 H    polymer 1 1 70  ? ? ? 
PRD_000347 H19 H19 H 0 1 N N N 3.579  28.150 36.336 -1.746  -0.382 -1.729 TYR 4 HA   polymer 1 1 71  ? ? ? 
PRD_000347 H20 H20 H 0 1 N N N 4.411  25.329 37.146 -1.340  1.383  0.727  TYR 4 HB2  polymer 1 1 72  ? ? ? 
PRD_000347 H21 H21 H 0 1 N N N 3.672  25.714 35.555 -0.559  1.650  -0.850 TYR 4 HB3  polymer 1 1 73  ? ? ? 
PRD_000347 H22 H22 H 0 1 N N N 6.653  26.292 37.716 -3.728  1.712  1.002  TYR 4 HD1  polymer 1 1 74  ? ? ? 
PRD_000347 H23 H23 H 0 1 N N N 4.945  26.899 33.863 -1.851  2.362  -2.773 TYR 4 HD2  polymer 1 1 75  ? ? ? 
PRD_000347 H24 H24 H 0 1 N N N 8.863  27.077 36.842 -5.742  2.883  0.207  TYR 4 HE1  polymer 1 1 76  ? ? ? 
PRD_000347 H25 H25 H 0 1 N N N 7.121  27.578 32.990 -3.861  3.536  -3.574 TYR 4 HE2  polymer 1 1 77  ? ? ? 
PRD_000347 H26 H26 H 0 1 N N N 9.201  28.019 33.389 -6.034  4.879  -2.011 TYR 4 HH   polymer 1 1 78  ? ? ? 
PRD_000347 H27 H27 H 0 1 N N N 1.649  27.580 35.343 0.893   0.125  -1.530 TBG 5 H    polymer 1 1 79  ? ? ? 
PRD_000347 H28 H28 H 0 1 N N N -0.462 26.591 37.204 2.104   -1.521 0.557  TBG 5 HA   polymer 1 1 80  ? ? ? 
PRD_000347 H29 H29 H 0 0 N N N -3.116 28.596 35.426 3.291   -1.539 -2.952 TBG 5 HG11 polymer 1 1 81  ? ? ? 
PRD_000347 H30 H30 H 0 0 N N N -2.561 26.991 34.841 2.519   -3.078 -3.406 TBG 5 HG12 polymer 1 1 82  ? ? ? 
PRD_000347 H31 H31 H 0 0 N N N -2.870 27.251 36.592 1.523   -1.628 -3.135 TBG 5 HG13 polymer 1 1 83  ? ? ? 
PRD_000347 H32 H32 H 0 0 N N N -1.572 30.047 36.739 3.420   -3.585 0.163  TBG 5 HG21 polymer 1 1 84  ? ? ? 
PRD_000347 H33 H33 H 0 0 N N N -1.311 28.722 37.923 3.649   -4.193 -1.494 TBG 5 HG22 polymer 1 1 85  ? ? ? 
PRD_000347 H34 H34 H 0 0 N N N 0.095  29.489 37.109 4.402   -2.659 -0.997 TBG 5 HG23 polymer 1 1 86  ? ? ? 
PRD_000347 H35 H35 H 0 0 N N N -1.179 29.690 34.343 0.155   -2.881 -1.461 TBG 5 HG31 polymer 1 1 87  ? ? ? 
PRD_000347 H36 H36 H 0 0 N N N 0.493  29.137 34.698 1.152   -4.331 -1.733 TBG 5 HG32 polymer 1 1 88  ? ? ? 
PRD_000347 H37 H37 H 0 0 N N N -0.612 28.096 33.737 0.949   -3.685 -0.086 TBG 5 HG33 polymer 1 1 89  ? ? ? 
PRD_000347 H38 H38 H 0 1 N N N -1.356 24.746 36.679 4.657   -1.495 0.179  GLN 6 H    polymer 1 1 90  ? ? ? 
PRD_000347 H39 H39 H 0 1 N N N -0.500 23.493 34.107 5.533   0.784  -1.423 GLN 6 HA   polymer 1 1 91  ? ? ? 
PRD_000347 H40 H40 H 0 1 N N N -1.336 22.353 36.808 5.613   0.811  1.627  GLN 6 HB2  polymer 1 1 92  ? ? ? 
PRD_000347 H41 H41 H 0 1 N N N -1.202 21.354 35.321 6.484   1.960  0.583  GLN 6 HB3  polymer 1 1 93  ? ? ? 
PRD_000347 H42 H42 H 0 1 N N N 1.169  21.842 35.146 4.333   2.678  -0.421 GLN 6 HG2  polymer 1 1 94  ? ? ? 
PRD_000347 H43 H43 H 0 1 N N N 1.073  22.988 36.525 3.462   1.528  0.623  GLN 6 HG3  polymer 1 1 95  ? ? ? 
PRD_000347 H44 H44 H 0 0 N N N 2.498  19.882 37.918 2.563   4.023  1.103  GLN 6 HE21 polymer 1 1 96  ? ? ? 
PRD_000347 H45 H45 H 0 0 N N N 2.961  21.124 36.804 3.273   4.716  2.459  GLN 6 HE22 polymer 1 1 97  ? ? ? 
PRD_000347 H46 H46 H 0 0 N N N -5.972 22.469 30.215 12.134  -0.839 1.898  GG7 7 HO1B polymer 1 1 98  ? ? ? 
PRD_000347 H47 H47 H 0 1 N N N -4.864 23.734 33.218 9.171   -1.618 -0.636 GG7 7 HA   polymer 1 1 99  ? ? ? 
PRD_000347 H48 H48 H 0 1 N N N -3.824 25.366 31.645 10.466  0.995  -1.538 GG7 7 HB1  polymer 1 1 100 ? ? ? 
PRD_000347 H49 H49 H 0 1 N N N -3.548 24.028 30.479 11.214  -0.618 -1.625 GG7 7 HB2  polymer 1 1 101 ? ? ? 
PRD_000347 H50 H50 H 0 1 N N N -5.223 24.496 30.930 9.780   -0.248 -2.612 GG7 7 HB3  polymer 1 1 102 ? ? ? 
PRD_000347 H51 H51 H 0 1 N N N -2.042 23.176 32.405 8.101   1.145  -0.689 GG7 7 H2   polymer 1 1 103 ? ? ? 
PRD_000347 H52 H52 H 0 0 N N N ?      ?      ?      10.886  1.771  0.633  GG7 7 HO1C polymer 1 1 104 ? ? ? 
# 
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_000347 C1  O1  DOUB N N 1   
PRD_000347 C1  H1  SING N N 2   
PRD_000347 N1  C2  SING N N 3   
PRD_000347 N1  C6  SING N N 4   
PRD_000347 C2  C3  SING N N 5   
PRD_000347 C2  C4  SING N N 6   
PRD_000347 C2  H2  SING N N 7   
PRD_000347 C3  O2  DOUB N N 8   
PRD_000347 C4  C5  SING N N 9   
PRD_000347 C4  H3  SING N N 10  
PRD_000347 C4  H4  SING N N 11  
PRD_000347 C5  C6  SING N N 12  
PRD_000347 C5  H5  SING N N 13  
PRD_000347 C5  H6  SING N N 14  
PRD_000347 C6  H7  SING N N 15  
PRD_000347 C6  H8  SING N N 16  
PRD_000347 N2  C7  SING N N 17  
PRD_000347 N2  H9  SING N N 18  
PRD_000347 C7  C8  SING N N 19  
PRD_000347 C7  C9  SING N N 20  
PRD_000347 C7  H10 SING N N 21  
PRD_000347 C8  O3  DOUB N N 22  
PRD_000347 C9  C10 SING N N 23  
PRD_000347 C9  C11 SING N N 24  
PRD_000347 C9  H11 SING N N 25  
PRD_000347 C10 H12 SING N N 26  
PRD_000347 C10 H13 SING N N 27  
PRD_000347 C10 H14 SING N N 28  
PRD_000347 C11 H15 SING N N 29  
PRD_000347 C11 H16 SING N N 30  
PRD_000347 C11 H17 SING N N 31  
PRD_000347 N3  C12 SING N N 32  
PRD_000347 N3  H18 SING N N 33  
PRD_000347 C12 C13 SING N N 34  
PRD_000347 C12 C14 SING N N 35  
PRD_000347 C12 H19 SING N N 36  
PRD_000347 C13 O4  DOUB N N 37  
PRD_000347 C14 C15 SING N N 38  
PRD_000347 C14 H20 SING N N 39  
PRD_000347 C14 H21 SING N N 40  
PRD_000347 C15 C16 DOUB Y N 41  
PRD_000347 C15 C17 SING Y N 42  
PRD_000347 C16 C18 SING Y N 43  
PRD_000347 C16 H22 SING N N 44  
PRD_000347 C17 C19 DOUB Y N 45  
PRD_000347 C17 H23 SING N N 46  
PRD_000347 C18 C20 DOUB Y N 47  
PRD_000347 C18 H24 SING N N 48  
PRD_000347 C19 C20 SING Y N 49  
PRD_000347 C19 H25 SING N N 50  
PRD_000347 C20 O5  SING N N 51  
PRD_000347 O5  H26 SING N N 52  
PRD_000347 N4  C21 SING N N 53  
PRD_000347 N4  H27 SING N N 54  
PRD_000347 C21 C22 SING N N 55  
PRD_000347 C21 C26 SING N N 56  
PRD_000347 C21 H28 SING N N 57  
PRD_000347 C22 C23 SING N N 58  
PRD_000347 C22 C24 SING N N 59  
PRD_000347 C22 C25 SING N N 60  
PRD_000347 C23 H29 SING N N 61  
PRD_000347 C23 H30 SING N N 62  
PRD_000347 C23 H31 SING N N 63  
PRD_000347 C24 H32 SING N N 64  
PRD_000347 C24 H33 SING N N 65  
PRD_000347 C24 H34 SING N N 66  
PRD_000347 C25 H35 SING N N 67  
PRD_000347 C25 H36 SING N N 68  
PRD_000347 C25 H37 SING N N 69  
PRD_000347 C26 O6  DOUB N N 70  
PRD_000347 N5  C27 SING N N 71  
PRD_000347 N5  H38 SING N N 72  
PRD_000347 C27 C28 SING N N 73  
PRD_000347 C27 C29 SING N N 74  
PRD_000347 C27 H39 SING N N 75  
PRD_000347 C28 O7  DOUB N N 76  
PRD_000347 C29 C30 SING N N 77  
PRD_000347 C29 H40 SING N N 78  
PRD_000347 C29 H41 SING N N 79  
PRD_000347 C30 C31 SING N N 80  
PRD_000347 C30 H42 SING N N 81  
PRD_000347 C30 H43 SING N N 82  
PRD_000347 C31 O8  DOUB N N 83  
PRD_000347 C31 N6  SING N N 84  
PRD_000347 N6  H44 SING N N 85  
PRD_000347 N6  H45 SING N N 86  
PRD_000347 O9  P1  DOUB N N 87  
PRD_000347 P1  O10 SING N N 88  
PRD_000347 P1  C32 SING N N 89  
PRD_000347 P1  O11 SING N N 90  
PRD_000347 O10 H46 SING N N 91  
PRD_000347 C32 C33 SING N N 92  
PRD_000347 C32 N7  SING N N 93  
PRD_000347 C32 H47 SING N N 94  
PRD_000347 C33 H48 SING N N 95  
PRD_000347 C33 H49 SING N N 96  
PRD_000347 C33 H50 SING N N 97  
PRD_000347 N7  H51 SING N N 98  
PRD_000347 O11 H52 SING N N 99  
PRD_000347 C1  N1  SING N N 100 
PRD_000347 C13 N4  SING N N 101 
PRD_000347 C26 N5  SING N N 102 
PRD_000347 C28 N7  SING N N 103 
PRD_000347 C3  N2  SING N N 104 
PRD_000347 C8  N3  SING N N 105 
# 
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_000347 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C)P(=O)(O)O)CCC(=O)N)C(C)(C)C)Cc1ccc(O)cc1)C(C)C)C2N(C=O)CCC2"                                                                                                                                                                                                                              
PRD_000347 InChI            InChI                1.03  "InChI=1S/C33H52N7O11P/c1-18(2)26(38-30(46)24-8-7-15-40(24)17-41)31(47)37-23(16-20-9-11-21(42)12-10-20)29(45)39-27(33(4,5)6)32(48)36-22(13-14-25(34)43)28(44)35-19(3)52(49,50)51/h9-12,17-19,22-24,26-27,42H,7-8,13-16H2,1-6H3,(H2,34,43)(H,35,44)(H,36,48)(H,37,47)(H,38,46)(H,39,45)(H2,49,50,51)/t19-,22-,23-,24?,26?,27-/m0/s1" 
PRD_000347 InChIKey         InChI                1.03  DDIWSJAHKWDJCA-KINCCLNCSA-N                                                                                                                                                                                                                                                                                                         
PRD_000347 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@@H]1CCCN1C=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)[P](O)(O)=O)C(C)(C)C"                                                                                                                                                                                                  
PRD_000347 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH]1CCCN1C=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)[P](O)(O)=O)C(C)(C)C"                                                                                                                                                                                                            
PRD_000347 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)[C@@H]2CCCN2C=O"                                                                                                                                                                                                        
PRD_000347 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(=O)NC(CCC(=O)N)C(=O)NC(C)P(=O)(O)O)C(C)(C)C)NC(=O)C2CCCN2C=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_000347 "SYSTEMATIC NAME" ACDLabs              12.01 "1-formyl-L-prolyl-L-valyl-L-tyrosyl-3-methyl-L-valyl-N~1~-[(1S)-1-phosphonoethyl]-L-glutamamide"                                                                                                                                                
PRD_000347 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-1-methanoylpyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3,3-dimethyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethylphosphonic acid" 
# 
