data_PRDCC_000673
# 
_chem_comp.id                                    PRD_000673 
_chem_comp.name                                  CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH 
_chem_comp.formula                               "C35 H43 N5 O15" 
_chem_comp.formula_weight                        773.740 
_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_000673 C1  C1  C 0 1 N N N 40.877 28.329 21.840 6.189  -0.021 0.489  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000673 O1  O1  O 0 1 N N N 39.787 27.799 21.669 5.668  -1.109 0.336  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000673 O2  O2  O 0 1 N N N 41.844 28.520 20.900 7.384  0.239  -0.075 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000673 C2  C2  C 0 1 N N N 41.556 28.073 19.549 7.991  -0.826 -0.853 PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000673 C3  C3  C 0 1 Y N N 42.596 28.540 18.521 9.314  -0.356 -1.402 PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000673 C4  C4  C 0 1 Y N N 43.761 29.343 18.880 10.472 -0.543 -0.670 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000673 C5  C5  C 0 1 Y N N 44.708 29.756 17.859 11.684 -0.112 -1.174 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000673 C6  C6  C 0 1 Y N N 44.496 29.373 16.481 11.739 0.507  -2.409 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000673 C7  C7  C 0 1 Y N N 43.342 28.579 16.124 10.581 0.693  -3.141 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000673 C8  C8  C 0 1 Y N N 42.397 28.162 17.135 9.369  0.258  -2.639 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000673 N1  N1  N 0 1 N N N 41.467 28.909 22.873 5.568  0.926  1.219  ASP 2 N    polymer 1 1 11 ? ? ? 
PRD_000673 C9  C9  C 0 1 N N S 40.826 29.012 24.177 4.220  0.684  1.738  ASP 2 CA   polymer 1 1 12 ? ? ? 
PRD_000673 C10 C10 C 0 1 N N N 40.275 30.401 24.474 3.203  1.056  0.689  ASP 2 C    polymer 1 1 13 ? ? ? 
PRD_000673 O3  O3  O 0 1 N N N 40.864 31.411 24.096 3.569  1.481  -0.386 ASP 2 O    polymer 1 1 14 ? ? ? 
PRD_000673 C11 C11 C 0 1 N N N 41.806 28.610 25.276 3.995  1.535  2.990  ASP 2 CB   polymer 1 1 15 ? ? ? 
PRD_000673 C12 C12 C 0 1 N N N 42.174 27.148 25.206 4.945  1.094  4.074  ASP 2 CG   polymer 1 1 16 ? ? ? 
PRD_000673 O4  O4  O 0 1 N N N 41.253 26.322 25.063 5.649  0.127  3.904  ASP 2 OD1  polymer 1 1 17 ? ? ? 
PRD_000673 O5  O5  O 0 1 N N N 43.374 26.818 25.296 5.009  1.776  5.228  ASP 2 OD2  polymer 1 1 18 ? ? ? 
PRD_000673 N2  N2  N 0 1 N N N 39.119 30.442 25.127 1.888  0.916  0.946  GLU 3 N    polymer 1 1 19 ? ? ? 
PRD_000673 C13 C13 C 0 1 N N S 38.502 31.702 25.515 0.900  1.278  -0.073 GLU 3 CA   polymer 1 1 20 ? ? ? 
PRD_000673 C14 C14 C 0 1 N N N 38.211 31.552 27.003 -0.407 1.624  0.594  GLU 3 C    polymer 1 1 21 ? ? ? 
PRD_000673 O6  O6  O 0 1 N N N 38.195 30.437 27.520 -0.503 1.574  1.801  GLU 3 O    polymer 1 1 22 ? ? ? 
PRD_000673 C15 C15 C 0 1 N N N 37.204 31.949 24.737 0.691  0.096  -1.022 GLU 3 CB   polymer 1 1 23 ? ? ? 
PRD_000673 C16 C16 C 0 1 N N N 37.368 31.900 23.221 1.985  -0.176 -1.791 GLU 3 CG   polymer 1 1 24 ? ? ? 
PRD_000673 C17 C17 C 0 1 N N N 36.138 32.386 22.476 1.779  -1.340 -2.726 GLU 3 CD   polymer 1 1 25 ? ? ? 
PRD_000673 O7  O7  O 0 1 N N N 35.014 31.983 22.839 0.707  -1.895 -2.772 GLU 3 OE1  polymer 1 1 26 ? ? ? 
PRD_000673 O8  O8  O 0 1 N N N 36.294 33.168 21.515 2.786  -1.760 -3.507 GLU 3 OE2  polymer 1 1 27 ? ? ? 
PRD_000673 N3  N3  N 0 1 N N N 37.999 32.659 27.701 -1.468 1.989  -0.153 VAL 4 N    polymer 1 1 28 ? ? ? 
PRD_000673 C18 C18 C 0 1 N N S 37.728 32.569 29.128 -2.738 2.326  0.496  VAL 4 CA   polymer 1 1 29 ? ? ? 
PRD_000673 C19 C19 C 0 1 N N N 36.264 32.786 29.444 -3.871 2.099  -0.472 VAL 4 C    polymer 1 1 30 ? ? ? 
PRD_000673 O9  O9  O 0 1 N N N 35.571 33.530 28.749 -3.647 2.020  -1.661 VAL 4 O    polymer 1 1 31 ? ? ? 
PRD_000673 C20 C20 C 0 1 N N N 38.565 33.589 29.941 -2.718 3.795  0.924  VAL 4 CB   polymer 1 1 32 ? ? ? 
PRD_000673 C21 C21 C 0 1 N N N 40.038 33.213 29.884 -1.643 4.000  1.993  VAL 4 CG1  polymer 1 1 33 ? ? ? 
PRD_000673 C22 C22 C 0 1 N N N 38.349 34.996 29.399 -2.407 4.675  -0.289 VAL 4 CG2  polymer 1 1 34 ? ? ? 
PRD_000673 C23 C23 C 0 1 N N N 35.077 34.526 32.192 -6.175 -0.618 0.037  MY2 5 C2   polymer 1 1 35 ? ? ? 
PRD_000673 C24 C24 C 0 1 N N S 34.495 35.951 32.072 -6.941 -1.925 -0.173 MY2 5 C3   polymer 1 1 36 ? ? ? 
PRD_000673 C25 C25 C 0 1 N N N 35.606 36.929 32.286 -6.334 -3.007 0.683  MY2 5 C4   polymer 1 1 37 ? ? ? 
PRD_000673 O10 O10 O 0 1 N N N 36.428 37.144 31.387 -6.977 -3.499 1.580  MY2 5 O5   polymer 1 1 38 ? ? ? 
PRD_000673 O11 O11 O 0 1 N N N 35.631 37.539 33.518 -5.080 -3.424 0.449  MY2 5 O6   polymer 1 1 39 ? ? ? 
PRD_000673 C26 C26 C 0 1 N N N 34.105 33.357 32.011 -6.702 0.431  -0.908 MY2 5 C    polymer 1 1 40 ? ? ? 
PRD_000673 O12 O12 O 0 1 N N N 33.037 33.414 32.626 -7.601 0.160  -1.674 MY2 5 O    polymer 1 1 41 ? ? ? 
PRD_000673 N4  N4  N 0 1 N N N 34.441 32.294 31.209 -6.173 1.671  -0.901 MY2 5 N9   polymer 1 1 42 ? ? ? 
PRD_000673 C27 C27 C 0 1 N N N 33.477 31.164 31.087 -6.685 2.691  -1.820 MY2 5 C10  polymer 1 1 43 ? ? ? 
PRD_000673 C28 C28 C 0 1 Y N N 36.486 40.574 35.477 -2.086 -4.127 1.468  MY2 5 C12  polymer 1 1 44 ? ? ? 
PRD_000673 C29 C29 C 0 1 Y N N 36.258 41.147 36.800 -0.792 -4.436 1.092  MY2 5 C13  polymer 1 1 45 ? ? ? 
PRD_000673 C30 C30 C 0 1 Y N N 35.949 40.277 37.941 -0.562 -5.421 0.150  MY2 5 C14  polymer 1 1 46 ? ? ? 
PRD_000673 C31 C31 C 0 1 Y N N 35.867 38.822 37.749 -1.626 -6.098 -0.415 MY2 5 C15  polymer 1 1 47 ? ? ? 
PRD_000673 C32 C32 C 0 1 Y N N 36.098 38.246 36.418 -2.920 -5.790 -0.040 MY2 5 C16  polymer 1 1 48 ? ? ? 
PRD_000673 C33 C33 C 0 1 Y N N 36.408 39.120 35.278 -3.150 -4.804 0.902  MY2 5 C17  polymer 1 1 49 ? ? ? 
PRD_000673 C34 C34 C 0 1 N N N 33.026 30.787 29.736 -7.813 3.441  -1.159 MY2 5 C18  polymer 1 1 50 ? ? ? 
PRD_000673 C35 C35 C 0 1 N N N 36.659 38.527 33.888 -4.561 -4.469 1.313  MY2 5 C9   polymer 1 1 51 ? ? ? 
PRD_000673 O13 O13 O 0 1 N N N 32.807 31.692 28.900 -8.154 3.154  -0.036 MY2 5 O19  polymer 1 1 52 ? ? ? 
PRD_000673 N5  N5  N 0 1 N N N 35.711 32.263 30.510 -5.134 1.985  -0.015 MY2 5 N    polymer 1 1 53 ? ? ? 
PRD_000673 O14 O14 O 0 1 N N N 32.878 29.556 29.516 -8.439 4.429  -1.818 MY2 5 O20  polymer 1 1 54 ? ? ? 
PRD_000673 O15 O15 O 0 1 N N N 33.957 36.153 30.757 -8.310 -1.740 0.193  MY2 5 O57  polymer 1 1 55 ? ? ? 
PRD_000673 H1  H1  H 0 1 N N N 41.529 26.973 19.543 8.151  -1.696 -0.215 PHQ 1 H21  polymer 1 1 56 ? ? ? 
PRD_000673 H2  H2  H 0 1 N N N 40.572 28.466 19.253 7.331  -1.097 -1.677 PHQ 1 H22  polymer 1 1 57 ? ? ? 
PRD_000673 H3  H3  H 0 1 N N N 43.919 29.631 19.909 10.429 -1.026 0.294  PHQ 1 H41  polymer 1 1 58 ? ? ? 
PRD_000673 H4  H4  H 0 1 N N N 45.570 30.349 18.129 12.589 -0.257 -0.603 PHQ 1 H51  polymer 1 1 59 ? ? ? 
PRD_000673 H5  H5  H 0 1 N N N 45.198 29.679 15.720 12.687 0.845  -2.803 PHQ 1 H61  polymer 1 1 60 ? ? ? 
PRD_000673 H6  H6  H 0 1 N N N 43.185 28.295 15.094 10.624 1.177  -4.106 PHQ 1 H71  polymer 1 1 61 ? ? ? 
PRD_000673 H7  H7  H 0 1 N N N 41.540 27.567 16.857 8.465  0.400  -3.212 PHQ 1 H81  polymer 1 1 62 ? ? ? 
PRD_000673 H8  H8  H 0 1 N N N 42.384 29.290 22.754 6.014  1.768  1.401  ASP 2 H    polymer 1 1 63 ? ? ? 
PRD_000673 H9  H9  H 0 1 N N N 39.983 28.306 24.208 4.111  -0.370 1.991  ASP 2 HA   polymer 1 1 64 ? ? ? 
PRD_000673 H10 H10 H 0 1 N N N 42.721 29.211 25.171 4.174  2.583  2.754  ASP 2 HB2  polymer 1 1 65 ? ? ? 
PRD_000673 H11 H11 H 0 1 N N N 41.344 28.812 26.254 2.968  1.410  3.334  ASP 2 HB3  polymer 1 1 66 ? ? ? 
PRD_000673 H12 H12 H 0 1 N N N 43.448 25.873 25.238 5.634  1.456  5.893  ASP 2 HD2  polymer 1 1 67 ? ? ? 
PRD_000673 H13 H13 H 0 1 N N N 38.660 29.584 25.358 1.595  0.576  1.806  GLU 3 H    polymer 1 1 68 ? ? ? 
PRD_000673 H14 H14 H 0 1 N N N 39.195 32.541 25.354 1.259  2.138  -0.638 GLU 3 HA   polymer 1 1 69 ? ? ? 
PRD_000673 H15 H15 H 0 1 N N N 36.474 31.181 25.031 0.417  -0.789 -0.447 GLU 3 HB2  polymer 1 1 70 ? ? ? 
PRD_000673 H16 H16 H 0 1 N N N 36.821 32.943 25.011 -0.107 0.332  -1.726 GLU 3 HB3  polymer 1 1 71 ? ? ? 
PRD_000673 H17 H17 H 0 1 N N N 38.222 32.534 22.940 2.258  0.708  -2.367 GLU 3 HG2  polymer 1 1 72 ? ? ? 
PRD_000673 H18 H18 H 0 1 N N N 37.570 30.860 22.924 2.783  -0.412 -1.087 GLU 3 HG3  polymer 1 1 73 ? ? ? 
PRD_000673 H19 H19 H 0 1 N N N 35.448 33.382 21.140 2.607  -2.510 -4.090 GLU 3 HE2  polymer 1 1 74 ? ? ? 
PRD_000673 H20 H20 H 0 1 N N N 38.025 33.551 27.249 -1.391 2.029  -1.119 VAL 4 H    polymer 1 1 75 ? ? ? 
PRD_000673 H21 H21 H 0 1 N N N 38.004 31.563 29.476 -2.877 1.694  1.373  VAL 4 HA   polymer 1 1 76 ? ? ? 
PRD_000673 H22 H22 H 0 1 N N N 38.231 33.558 30.989 -3.692 4.067  1.330  VAL 4 HB   polymer 1 1 77 ? ? ? 
PRD_000673 H23 H23 H 0 0 N N N 40.625 33.941 30.463 -0.658 3.861  1.549  VAL 4 HG11 polymer 1 1 78 ? ? ? 
PRD_000673 H24 H24 H 0 0 N N N 40.177 32.208 30.310 -1.721 5.010  2.397  VAL 4 HG12 polymer 1 1 79 ? ? ? 
PRD_000673 H25 H25 H 0 0 N N N 40.377 33.217 28.838 -1.786 3.276  2.795  VAL 4 HG13 polymer 1 1 80 ? ? ? 
PRD_000673 H26 H26 H 0 0 N N N 38.947 35.710 29.983 -3.173 4.528  -1.050 VAL 4 HG21 polymer 1 1 81 ? ? ? 
PRD_000673 H27 H27 H 0 0 N N N 38.659 35.034 28.344 -2.393 5.721  0.016  VAL 4 HG22 polymer 1 1 82 ? ? ? 
PRD_000673 H28 H28 H 0 0 N N N 37.284 35.260 29.478 -1.433 4.402  -0.695 VAL 4 HG23 polymer 1 1 83 ? ? ? 
PRD_000673 H29 H29 H 0 0 N N N 35.863 34.424 31.429 -6.308 -0.280 1.065  MY2 5 H2C1 polymer 1 1 84 ? ? ? 
PRD_000673 H30 H30 H 0 0 N N N 35.523 34.434 33.193 -5.115 -0.782 -0.157 MY2 5 H2C2 polymer 1 1 85 ? ? ? 
PRD_000673 H31 H31 H 0 1 N N N 33.718 36.092 32.838 -6.882 -2.216 -1.222 MY2 5 H3   polymer 1 1 86 ? ? ? 
PRD_000673 H32 H32 H 0 0 N N N 33.952 30.278 31.533 -5.885 3.386  -2.073 MY2 5 H101 polymer 1 1 87 ? ? ? 
PRD_000673 H33 H33 H 0 0 N N N 32.582 31.432 31.668 -7.050 2.211  -2.728 MY2 5 H102 polymer 1 1 88 ? ? ? 
PRD_000673 H34 H34 H 0 1 N N N 36.713 41.220 34.642 -2.265 -3.361 2.207  MY2 5 H12  polymer 1 1 89 ? ? ? 
PRD_000673 H35 H35 H 0 1 N N N 36.317 42.216 36.940 0.040  -3.907 1.534  MY2 5 H13  polymer 1 1 90 ? ? ? 
PRD_000673 H36 H36 H 0 1 N N N 35.782 40.705 38.919 0.449  -5.662 -0.144 MY2 5 H14  polymer 1 1 91 ? ? ? 
PRD_000673 H37 H37 H 0 1 N N N 35.637 38.178 38.585 -1.446 -6.868 -1.151 MY2 5 H15  polymer 1 1 92 ? ? ? 
PRD_000673 H38 H38 H 0 1 N N N 36.040 37.177 36.277 -3.751 -6.318 -0.482 MY2 5 H16  polymer 1 1 93 ? ? ? 
PRD_000673 H39 H39 H 0 0 N N N 37.643 38.035 33.884 -4.566 -4.121 2.346  MY2 5 H9C1 polymer 1 1 94 ? ? ? 
PRD_000673 H40 H40 H 0 0 N N N 36.653 39.341 33.148 -5.186 -5.357 1.225  MY2 5 H9C2 polymer 1 1 95 ? ? ? 
PRD_000673 H41 H41 H 0 0 N N N 36.357 31.664 30.983 -5.323 2.119  0.927  MY2 5 H2   polymer 1 1 96 ? ? ? 
PRD_000673 H42 H42 H 0 1 N N N 32.577 29.427 28.624 -9.156 4.881  -1.354 MY2 5 H20  polymer 1 1 97 ? ? ? 
PRD_000673 H43 H43 H 0 1 N N N 34.578 36.644 30.232 -8.439 -1.479 1.115  MY2 5 H57  polymer 1 1 98 ? ? ? 
# 
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_000673 C1  O1  DOUB N N 1  
PRD_000673 C1  O2  SING N N 2  
PRD_000673 O2  C2  SING N N 3  
PRD_000673 C2  C3  SING N N 4  
PRD_000673 C2  H1  SING N N 5  
PRD_000673 C2  H2  SING N N 6  
PRD_000673 C3  C4  DOUB Y N 7  
PRD_000673 C3  C8  SING Y N 8  
PRD_000673 C4  C5  SING Y N 9  
PRD_000673 C4  H3  SING N N 10 
PRD_000673 C5  C6  DOUB Y N 11 
PRD_000673 C5  H4  SING N N 12 
PRD_000673 C6  C7  SING Y N 13 
PRD_000673 C6  H5  SING N N 14 
PRD_000673 C7  C8  DOUB Y N 15 
PRD_000673 C7  H6  SING N N 16 
PRD_000673 C8  H7  SING N N 17 
PRD_000673 N1  C9  SING N N 18 
PRD_000673 N1  H8  SING N N 19 
PRD_000673 C9  C10 SING N N 20 
PRD_000673 C9  C11 SING N N 21 
PRD_000673 C9  H9  SING N N 22 
PRD_000673 C10 O3  DOUB N N 23 
PRD_000673 C11 C12 SING N N 24 
PRD_000673 C11 H10 SING N N 25 
PRD_000673 C11 H11 SING N N 26 
PRD_000673 C12 O4  DOUB N N 27 
PRD_000673 C12 O5  SING N N 28 
PRD_000673 O5  H12 SING N N 29 
PRD_000673 N2  C13 SING N N 30 
PRD_000673 N2  H13 SING N N 31 
PRD_000673 C13 C14 SING N N 32 
PRD_000673 C13 C15 SING N N 33 
PRD_000673 C13 H14 SING N N 34 
PRD_000673 C14 O6  DOUB N N 35 
PRD_000673 C15 C16 SING N N 36 
PRD_000673 C15 H15 SING N N 37 
PRD_000673 C15 H16 SING N N 38 
PRD_000673 C16 C17 SING N N 39 
PRD_000673 C16 H17 SING N N 40 
PRD_000673 C16 H18 SING N N 41 
PRD_000673 C17 O7  DOUB N N 42 
PRD_000673 C17 O8  SING N N 43 
PRD_000673 O8  H19 SING N N 44 
PRD_000673 N3  C18 SING N N 45 
PRD_000673 N3  H20 SING N N 46 
PRD_000673 C18 C19 SING N N 47 
PRD_000673 C18 C20 SING N N 48 
PRD_000673 C18 H21 SING N N 49 
PRD_000673 C19 O9  DOUB N N 50 
PRD_000673 C20 C21 SING N N 51 
PRD_000673 C20 C22 SING N N 52 
PRD_000673 C20 H22 SING N N 53 
PRD_000673 C21 H23 SING N N 54 
PRD_000673 C21 H24 SING N N 55 
PRD_000673 C21 H25 SING N N 56 
PRD_000673 C22 H26 SING N N 57 
PRD_000673 C22 H27 SING N N 58 
PRD_000673 C22 H28 SING N N 59 
PRD_000673 C23 C24 SING N N 60 
PRD_000673 C23 C26 SING N N 61 
PRD_000673 C23 H29 SING N N 62 
PRD_000673 C23 H30 SING N N 63 
PRD_000673 C24 C25 SING N N 64 
PRD_000673 C24 O15 SING N N 65 
PRD_000673 C24 H31 SING N N 66 
PRD_000673 C25 O10 DOUB N N 67 
PRD_000673 C25 O11 SING N N 68 
PRD_000673 O11 C35 SING N N 69 
PRD_000673 C26 O12 DOUB N N 70 
PRD_000673 C26 N4  SING N N 71 
PRD_000673 N4  C27 SING N N 72 
PRD_000673 N4  N5  SING N N 73 
PRD_000673 C27 C34 SING N N 74 
PRD_000673 C27 H32 SING N N 75 
PRD_000673 C27 H33 SING N N 76 
PRD_000673 C28 C29 SING Y N 77 
PRD_000673 C28 C33 DOUB Y N 78 
PRD_000673 C28 H34 SING N N 79 
PRD_000673 C29 C30 DOUB Y N 80 
PRD_000673 C29 H35 SING N N 81 
PRD_000673 C30 C31 SING Y N 82 
PRD_000673 C30 H36 SING N N 83 
PRD_000673 C31 C32 DOUB Y N 84 
PRD_000673 C31 H37 SING N N 85 
PRD_000673 C32 C33 SING Y N 86 
PRD_000673 C32 H38 SING N N 87 
PRD_000673 C33 C35 SING N N 88 
PRD_000673 C34 O13 DOUB N N 89 
PRD_000673 C34 O14 SING N N 90 
PRD_000673 C35 H39 SING N N 91 
PRD_000673 C35 H40 SING N N 92 
PRD_000673 N5  H41 SING N N 93 
PRD_000673 O14 H42 SING N N 94 
PRD_000673 O15 H43 SING N N 95 
PRD_000673 C1  N1  SING N N 96 
PRD_000673 C19 N5  SING N N 97 
PRD_000673 C10 N2  SING N N 98 
PRD_000673 C14 N3  SING N N 99 
# 
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_000673 SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O"                                                                                                                                                                                          
PRD_000673 InChI            InChI                1.03  "InChI=1S/C35H43N5O15/c1-20(2)30(33(51)39-40(17-29(47)48)26(42)16-25(41)34(52)54-18-21-9-5-3-6-10-21)38-31(49)23(13-14-27(43)44)36-32(50)24(15-28(45)46)37-35(53)55-19-22-11-7-4-8-12-22/h3-12,20,23-25,30,41H,13-19H2,1-2H3,(H,36,50)(H,37,53)(H,38,49)(H,39,51)(H,43,44)(H,45,46)(H,47,48)" 
PRD_000673 InChIKey         InChI                1.03  GBVXSYDAHUIHKK-UHFFFAOYSA-N                                                                                                                                                                                                                                                                   
PRD_000673 SMILES_CANONICAL CACTVS               3.370 "CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc2ccccc2"                                                                                                                                                                          
PRD_000673 SMILES           CACTVS               3.370 "CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc2ccccc2"                                                                                                                                                                              
PRD_000673 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)OCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                        
PRD_000673 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)OCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                                          
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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_000673 "SYSTEMATIC NAME" ACDLabs              12.01 "(5S,8R,11S)-14-[(3R)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]-8-(2-carboxyethyl)-5-(carboxymethyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name)"                                                           
PRD_000673 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-[[(2S)-1-[2-(2-hydroxy-2-oxoethyl)-2-[(3S)-3-oxidanyl-4-oxidanylidene-4-phenylmethoxy-butanoyl]hydrazinyl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid" 
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