data_PRDCC_000672
# 
_chem_comp.id                                    PRD_000672 
_chem_comp.name                                  CBZ-ASP-GLU-VAL-azaASP-EP-CO-NH-CH2PH 
_chem_comp.formula                               "C35 H44 N6 O14" 
_chem_comp.formula_weight                        772.756 
_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_000672 C1  C1  C 0 1 N N N 41.246 28.291 21.699 6.051  -0.213 0.462  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000672 O1  O1  O 0 1 N N N 40.170 27.728 21.550 5.492  -1.263 0.217  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000672 O2  O2  O 0 1 N N N 42.194 28.526 20.739 7.236  0.069  -0.112 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000672 C2  C2  C 0 1 N N N 41.905 28.080 19.381 7.786  -0.928 -1.012 PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000672 C3  C3  C 0 1 Y N N 42.978 28.503 18.353 9.105  -0.442 -1.555 PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000672 C4  C4  C 0 1 Y N N 44.172 29.269 18.708 10.278 -0.736 -0.885 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000672 C5  C5  C 0 1 Y N N 45.138 29.633 17.689 11.488 -0.290 -1.383 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000672 C6  C6  C 0 1 Y N N 44.919 29.240 16.311 11.526 0.449  -2.550 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000672 C7  C7  C 0 1 Y N N 43.737 28.483 15.954 10.353 0.741  -3.221 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000672 C8  C8  C 0 1 Y N N 42.773 28.116 16.972 9.143  0.292  -2.726 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000672 N1  N1  N 0 1 N N N 41.881 28.870 22.698 5.483  0.673  1.304  ASP 2 N    polymer 1 1 11 ? ? ? 
PRD_000672 C9  C9  C 0 1 N N S 41.323 28.949 24.040 4.143  0.419  1.839  ASP 2 CA   polymer 1 1 12 ? ? ? 
PRD_000672 C10 C10 C 0 1 N N N 40.814 30.344 24.370 3.109  0.926  0.867  ASP 2 C    polymer 1 1 13 ? ? ? 
PRD_000672 O3  O3  O 0 1 N N N 41.449 31.348 24.041 3.457  1.447  -0.171 ASP 2 O    polymer 1 1 14 ? ? ? 
PRD_000672 C11 C11 C 0 1 N N N 42.370 28.532 25.074 3.983  1.143  3.178  ASP 2 CB   polymer 1 1 15 ? ? ? 
PRD_000672 C12 C12 C 0 1 N N N 42.696 27.061 25.001 4.950  0.568  4.179  ASP 2 CG   polymer 1 1 16 ? ? ? 
PRD_000672 O4  O4  O 0 1 N N N 41.743 26.257 24.962 5.617  -0.397 3.889  ASP 2 OD1  polymer 1 1 17 ? ? ? 
PRD_000672 O5  O5  O 0 1 N N N 43.895 26.707 24.991 5.071  1.127  5.394  ASP 2 OD2  polymer 1 1 18 ? ? ? 
PRD_000672 N2  N2  N 0 1 N N N 39.653 30.395 25.013 1.797  0.799  1.151  GLU 3 N    polymer 1 1 19 ? ? ? 
PRD_000672 C13 C13 C 0 1 N N S 39.053 31.655 25.415 0.792  1.291  0.206  GLU 3 CA   polymer 1 1 20 ? ? ? 
PRD_000672 C14 C14 C 0 1 N N N 38.688 31.499 26.885 -0.482 1.605  0.947  GLU 3 C    polymer 1 1 21 ? ? ? 
PRD_000672 O6  O6  O 0 1 N N N 38.538 30.379 27.373 -0.544 1.435  2.146  GLU 3 O    polymer 1 1 22 ? ? ? 
PRD_000672 C15 C15 C 0 1 N N N 37.797 31.946 24.586 0.517  0.219  -0.850 GLU 3 CB   polymer 1 1 23 ? ? ? 
PRD_000672 C16 C16 C 0 1 N N N 37.988 31.741 23.085 1.779  -0.011 -1.684 GLU 3 CG   polymer 1 1 24 ? ? ? 
PRD_000672 C17 C17 C 0 1 N N N 36.843 32.299 22.253 1.508  -1.067 -2.725 GLU 3 CD   polymer 1 1 25 ? ? ? 
PRD_000672 O7  O7  O 0 1 N N N 35.672 32.168 22.665 0.417  -1.583 -2.792 GLU 3 OE1  polymer 1 1 26 ? ? ? 
PRD_000672 O8  O8  O 0 1 N N N 37.118 32.860 21.171 2.478  -1.434 -3.577 GLU 3 OE2  polymer 1 1 27 ? ? ? 
PRD_000672 N3  N3  N 0 1 N N N 38.554 32.612 27.595 -1.553 2.076  0.276  VAL 4 N    polymer 1 1 28 ? ? ? 
PRD_000672 C18 C18 C 0 1 N N S 38.207 32.535 29.002 -2.791 2.381  0.996  VAL 4 CA   polymer 1 1 29 ? ? ? 
PRD_000672 C19 C19 C 0 1 N N N 36.742 32.840 29.254 -3.959 2.288  0.049  VAL 4 C    polymer 1 1 30 ? ? ? 
PRD_000672 O9  O9  O 0 1 N N N 36.105 33.576 28.501 -3.773 2.326  -1.149 VAL 4 O    polymer 1 1 31 ? ? ? 
PRD_000672 C20 C20 C 0 1 N N N 39.061 33.505 29.860 -2.712 3.797  1.570  VAL 4 CB   polymer 1 1 32 ? ? ? 
PRD_000672 C21 C21 C 0 1 N N N 40.525 33.115 29.783 -1.602 3.861  2.621  VAL 4 CG1  polymer 1 1 33 ? ? ? 
PRD_000672 C22 C22 C 0 1 N N N 38.864 34.938 29.386 -2.406 4.787  0.444  VAL 4 CG2  polymer 1 1 34 ? ? ? 
PRD_000672 C23 C23 C 0 1 Y N N 36.757 39.900 33.356 -3.350 -4.686 0.587  MY3 5 C1   polymer 1 1 35 ? ? ? 
PRD_000672 C24 C24 C 0 1 Y N N 35.741 40.786 33.876 -2.251 -4.075 1.162  MY3 5 C2   polymer 1 1 36 ? ? ? 
PRD_000672 N4  N4  N 0 1 N N N 36.106 32.359 30.293 -5.211 2.162  0.532  MY3 5 N    polymer 1 1 37 ? ? ? 
PRD_000672 C25 C25 C 0 1 Y N N 35.534 42.087 33.274 -0.984 -4.328 0.670  MY3 5 C3   polymer 1 1 38 ? ? ? 
PRD_000672 C26 C26 C 0 1 Y N N 36.346 42.506 32.147 -0.816 -5.193 -0.395 MY3 5 C4   polymer 1 1 39 ? ? ? 
PRD_000672 C27 C27 C 0 1 Y N N 37.363 41.623 31.625 -1.914 -5.804 -0.970 MY3 5 C5   polymer 1 1 40 ? ? ? 
PRD_000672 C28 C28 C 0 1 Y N N 37.568 40.325 32.227 -3.181 -5.550 -0.479 MY3 5 C6   polymer 1 1 41 ? ? ? 
PRD_000672 C29 C29 C 0 1 N N N 36.981 38.514 33.991 -4.730 -4.415 1.127  MY3 5 C7   polymer 1 1 42 ? ? ? 
PRD_000672 C30 C30 C 0 1 N N S 34.822 35.933 32.147 -7.146 -1.656 0.028  MY3 5 C9   polymer 1 1 43 ? ? ? 
PRD_000672 C31 C31 C 0 1 N N N 35.453 34.534 32.017 -6.333 -0.400 0.348  MY3 5 C10  polymer 1 1 44 ? ? ? 
PRD_000672 C32 C32 C 0 1 N N N 34.503 33.360 31.829 -6.853 0.756  -0.465 MY3 5 C    polymer 1 1 45 ? ? ? 
PRD_000672 C33 C33 C 0 1 N N N 35.930 36.925 32.361 -6.549 -2.838 0.747  MY3 5 C15  polymer 1 1 46 ? ? ? 
PRD_000672 C34 C34 C 0 1 N N N 33.920 31.170 30.895 -6.792 3.098  -1.138 MY3 5 C12  polymer 1 1 47 ? ? ? 
PRD_000672 C35 C35 C 0 1 N N N 33.502 30.767 29.532 -6.145 3.087  -2.498 MY3 5 C13  polymer 1 1 48 ? ? ? 
PRD_000672 N5  N5  N 0 1 N N N 34.847 32.324 31.004 -6.286 1.973  -0.347 MY3 5 N2   polymer 1 1 49 ? ? ? 
PRD_000672 N6  N6  N 0 1 N N N 35.956 37.525 33.601 -5.311 -3.266 0.428  MY3 5 N3   polymer 1 1 50 ? ? ? 
PRD_000672 O10 O10 O 0 1 N N N 36.749 37.152 31.463 -7.182 -3.405 1.612  MY3 5 O4   polymer 1 1 51 ? ? ? 
PRD_000672 O11 O11 O 0 1 N N N 33.461 33.371 32.476 -7.784 0.593  -1.226 MY3 5 O    polymer 1 1 52 ? ? ? 
PRD_000672 O12 O12 O 0 1 N N N 33.355 31.653 28.659 -5.342 2.228  -2.779 MY3 5 O7   polymer 1 1 53 ? ? ? 
PRD_000672 O13 O13 O 0 1 N N N 33.296 29.535 29.343 -6.459 4.032  -3.398 MY3 5 O8   polymer 1 1 54 ? ? ? 
PRD_000672 O14 O14 O 0 1 N N N 34.138 36.263 30.933 -8.497 -1.471 0.456  MY3 5 O57  polymer 1 1 55 ? ? ? 
PRD_000672 H1  H1  H 0 1 N N N 41.837 26.982 19.382 7.937  -1.862 -0.471 PHQ 1 H21  polymer 1 1 56 ? ? ? 
PRD_000672 H2  H2  H 0 1 N N N 40.939 28.507 19.072 7.093  -1.095 -1.837 PHQ 1 H22  polymer 1 1 57 ? ? ? 
PRD_000672 H3  H3  H 0 1 N N N 44.335 29.565 19.734 10.249 -1.313 0.027  PHQ 1 H41  polymer 1 1 58 ? ? ? 
PRD_000672 H4  H4  H 0 1 N N N 46.020 30.196 17.957 12.405 -0.519 -0.859 PHQ 1 H51  polymer 1 1 59 ? ? ? 
PRD_000672 H5  H5  H 0 1 N N N 45.637 29.512 15.551 12.471 0.798  -2.939 PHQ 1 H61  polymer 1 1 60 ? ? ? 
PRD_000672 H6  H6  H 0 1 N N N 43.574 28.191 14.927 10.382 1.319  -4.133 PHQ 1 H71  polymer 1 1 61 ? ? ? 
PRD_000672 H7  H7  H 0 1 N N N 41.895 27.550 16.699 8.227  0.517  -3.251 PHQ 1 H81  polymer 1 1 62 ? ? ? 
PRD_000672 H8  H8  H 0 1 N N N 42.781 29.271 22.527 5.960  1.479  1.555  ASP 2 H    polymer 1 1 63 ? ? ? 
PRD_000672 H9  H9  H 0 1 N N N 40.476 28.251 24.115 4.008  -0.652 1.988  ASP 2 HA   polymer 1 1 64 ? ? ? 
PRD_000672 H10 H10 H 0 1 N N N 43.291 29.107 24.896 4.188  2.205  3.043  ASP 2 HB2  polymer 1 1 65 ? ? ? 
PRD_000672 H11 H11 H 0 1 N N N 41.984 28.759 26.079 2.963  1.014  3.541  ASP 2 HB3  polymer 1 1 66 ? ? ? 
PRD_000672 H12 H12 H 0 1 N N N 43.945 25.759 24.950 5.704  0.722  6.002  ASP 2 HD2  polymer 1 1 67 ? ? ? 
PRD_000672 H13 H13 H 0 1 N N N 39.178 29.541 25.226 1.519  0.381  1.982  GLU 3 H    polymer 1 1 68 ? ? ? 
PRD_000672 H14 H14 H 0 1 N N N 39.770 32.481 25.298 1.162  2.194  -0.280 GLU 3 HA   polymer 1 1 69 ? ? ? 
PRD_000672 H15 H15 H 0 1 N N N 36.993 31.277 24.928 0.232  -0.711 -0.358 GLU 3 HB2  polymer 1 1 70 ? ? ? 
PRD_000672 H16 H16 H 0 1 N N N 37.502 32.992 24.758 -0.293 0.549  -1.500 GLU 3 HB3  polymer 1 1 71 ? ? ? 
PRD_000672 H17 H17 H 0 1 N N N 38.919 32.242 22.779 2.063  0.919  -2.176 GLU 3 HG2  polymer 1 1 72 ? ? ? 
PRD_000672 H18 H18 H 0 1 N N N 38.070 30.662 22.887 2.589  -0.341 -1.034 GLU 3 HG3  polymer 1 1 73 ? ? ? 
PRD_000672 H19 H19 H 0 1 N N N 36.316 33.148 20.751 2.257  -2.115 -4.227 GLU 3 HE2  polymer 1 1 74 ? ? ? 
PRD_000672 H20 H20 H 0 1 N N N 38.692 33.502 27.161 -1.503 2.212  -0.683 VAL 4 H    polymer 1 1 75 ? ? ? 
PRD_000672 H21 H21 H 0 1 N N N 38.406 31.514 29.360 -2.925 1.667  1.809  VAL 4 HA   polymer 1 1 76 ? ? ? 
PRD_000672 H22 H22 H 0 1 N N N 38.728 33.429 30.906 -3.665 4.056  2.032  VAL 4 HB   polymer 1 1 77 ? ? ? 
PRD_000672 H23 H23 H 0 0 N N N 41.122 33.808 30.394 -0.634 3.739  2.134  VAL 4 HG11 polymer 1 1 78 ? ? ? 
PRD_000672 H24 H24 H 0 0 N N N 40.652 32.090 30.162 -1.635 4.825  3.127  VAL 4 HG12 polymer 1 1 79 ? ? ? 
PRD_000672 H25 H25 H 0 0 N N N 40.863 33.164 28.737 -1.745 3.062  3.349  VAL 4 HG13 polymer 1 1 80 ? ? ? 
PRD_000672 H26 H26 H 0 0 N N N 39.474 35.615 30.001 -3.197 4.742  -0.305 VAL 4 HG21 polymer 1 1 81 ? ? ? 
PRD_000672 H27 H27 H 0 0 N N N 39.172 35.022 28.333 -2.349 5.796  0.853  VAL 4 HG22 polymer 1 1 82 ? ? ? 
PRD_000672 H28 H28 H 0 0 N N N 37.803 35.213 29.480 -1.453 4.528  -0.018 VAL 4 HG23 polymer 1 1 83 ? ? ? 
PRD_000672 H29 H29 H 0 1 N N N 35.135 40.478 34.715 -2.382 -3.400 1.994  MY3 5 H20  polymer 1 1 84 ? ? ? 
PRD_000672 H30 H30 H 0 0 N N N 36.750 31.785 30.798 -5.368 2.203  1.488  MY3 5 H    polymer 1 1 85 ? ? ? 
PRD_000672 H31 H31 H 0 1 N N N 34.773 42.747 33.665 -0.125 -3.851 1.119  MY3 5 H3   polymer 1 1 86 ? ? ? 
PRD_000672 H32 H32 H 0 1 N N N 36.190 43.476 31.699 0.174  -5.390 -0.780 MY3 5 H4   polymer 1 1 87 ? ? ? 
PRD_000672 H33 H33 H 0 1 N N N 37.969 41.932 30.786 -1.783 -6.479 -1.802 MY3 5 H5   polymer 1 1 88 ? ? ? 
PRD_000672 H34 H34 H 0 1 N N N 38.329 39.666 31.835 -4.040 -6.027 -0.928 MY3 5 H6   polymer 1 1 89 ? ? ? 
PRD_000672 H35 H35 H 0 0 N N N 37.966 38.140 33.676 -5.360 -5.291 0.970  MY3 5 H7C1 polymer 1 1 90 ? ? ? 
PRD_000672 H36 H36 H 0 0 N N N 36.963 38.623 35.085 -4.668 -4.198 2.193  MY3 5 H7C2 polymer 1 1 91 ? ? ? 
PRD_000672 H37 H37 H 0 1 N N N 34.133 35.947 33.005 -7.127 -1.837 -1.047 MY3 5 H9   polymer 1 1 92 ? ? ? 
PRD_000672 H38 H38 H 0 0 N N N 36.130 34.555 31.150 -6.424 -0.169 1.409  MY3 5 H101 polymer 1 1 93 ? ? ? 
PRD_000672 H39 H39 H 0 0 N N N 36.035 34.346 32.932 -5.285 -0.574 0.103  MY3 5 H102 polymer 1 1 94 ? ? ? 
PRD_000672 H40 H40 H 0 0 N N N 33.010 31.421 31.460 -6.557 4.033  -0.630 MY3 5 H121 polymer 1 1 95 ? ? ? 
PRD_000672 H41 H41 H 0 0 N N N 34.413 30.304 31.360 -7.872 3.006  -1.249 MY3 5 H122 polymer 1 1 96 ? ? ? 
PRD_000672 H42 H42 H 0 1 N N N 35.250 37.280 34.266 -4.805 -2.813 -0.264 MY3 5 HN3  polymer 1 1 97 ? ? ? 
PRD_000672 H43 H43 H 0 1 N N N 33.016 29.394 28.446 -6.018 3.984  -4.258 MY3 5 H8   polymer 1 1 98 ? ? ? 
PRD_000672 H44 H44 H 0 1 N N N 34.701 36.800 30.388 -8.589 -1.305 1.404  MY3 5 H57  polymer 1 1 99 ? ? ? 
# 
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_000672 C1  O1  DOUB N N 1   
PRD_000672 C1  O2  SING N N 2   
PRD_000672 O2  C2  SING N N 3   
PRD_000672 C2  C3  SING N N 4   
PRD_000672 C2  H1  SING N N 5   
PRD_000672 C2  H2  SING N N 6   
PRD_000672 C3  C4  DOUB Y N 7   
PRD_000672 C3  C8  SING Y N 8   
PRD_000672 C4  C5  SING Y N 9   
PRD_000672 C4  H3  SING N N 10  
PRD_000672 C5  C6  DOUB Y N 11  
PRD_000672 C5  H4  SING N N 12  
PRD_000672 C6  C7  SING Y N 13  
PRD_000672 C6  H5  SING N N 14  
PRD_000672 C7  C8  DOUB Y N 15  
PRD_000672 C7  H6  SING N N 16  
PRD_000672 C8  H7  SING N N 17  
PRD_000672 N1  C9  SING N N 18  
PRD_000672 N1  H8  SING N N 19  
PRD_000672 C9  C10 SING N N 20  
PRD_000672 C9  C11 SING N N 21  
PRD_000672 C9  H9  SING N N 22  
PRD_000672 C10 O3  DOUB N N 23  
PRD_000672 C11 C12 SING N N 24  
PRD_000672 C11 H10 SING N N 25  
PRD_000672 C11 H11 SING N N 26  
PRD_000672 C12 O4  DOUB N N 27  
PRD_000672 C12 O5  SING N N 28  
PRD_000672 O5  H12 SING N N 29  
PRD_000672 N2  C13 SING N N 30  
PRD_000672 N2  H13 SING N N 31  
PRD_000672 C13 C14 SING N N 32  
PRD_000672 C13 C15 SING N N 33  
PRD_000672 C13 H14 SING N N 34  
PRD_000672 C14 O6  DOUB N N 35  
PRD_000672 C15 C16 SING N N 36  
PRD_000672 C15 H15 SING N N 37  
PRD_000672 C15 H16 SING N N 38  
PRD_000672 C16 C17 SING N N 39  
PRD_000672 C16 H17 SING N N 40  
PRD_000672 C16 H18 SING N N 41  
PRD_000672 C17 O7  DOUB N N 42  
PRD_000672 C17 O8  SING N N 43  
PRD_000672 O8  H19 SING N N 44  
PRD_000672 N3  C18 SING N N 45  
PRD_000672 N3  H20 SING N N 46  
PRD_000672 C18 C19 SING N N 47  
PRD_000672 C18 C20 SING N N 48  
PRD_000672 C18 H21 SING N N 49  
PRD_000672 C19 O9  DOUB N N 50  
PRD_000672 C20 C21 SING N N 51  
PRD_000672 C20 C22 SING N N 52  
PRD_000672 C20 H22 SING N N 53  
PRD_000672 C21 H23 SING N N 54  
PRD_000672 C21 H24 SING N N 55  
PRD_000672 C21 H25 SING N N 56  
PRD_000672 C22 H26 SING N N 57  
PRD_000672 C22 H27 SING N N 58  
PRD_000672 C22 H28 SING N N 59  
PRD_000672 C23 C24 SING Y N 60  
PRD_000672 C23 C28 DOUB Y N 61  
PRD_000672 C23 C29 SING N N 62  
PRD_000672 C24 C25 DOUB Y N 63  
PRD_000672 C24 H29 SING N N 64  
PRD_000672 N4  N5  SING N N 65  
PRD_000672 N4  H30 SING N N 66  
PRD_000672 C25 C26 SING Y N 67  
PRD_000672 C25 H31 SING N N 68  
PRD_000672 C26 C27 DOUB Y N 69  
PRD_000672 C26 H32 SING N N 70  
PRD_000672 C27 C28 SING Y N 71  
PRD_000672 C27 H33 SING N N 72  
PRD_000672 C28 H34 SING N N 73  
PRD_000672 C29 N6  SING N N 74  
PRD_000672 C29 H35 SING N N 75  
PRD_000672 C29 H36 SING N N 76  
PRD_000672 C30 C31 SING N N 77  
PRD_000672 C30 C33 SING N N 78  
PRD_000672 C30 O14 SING N N 79  
PRD_000672 C30 H37 SING N N 80  
PRD_000672 C31 C32 SING N N 81  
PRD_000672 C31 H38 SING N N 82  
PRD_000672 C31 H39 SING N N 83  
PRD_000672 C32 N5  SING N N 84  
PRD_000672 C32 O11 DOUB N N 85  
PRD_000672 C33 N6  SING N N 86  
PRD_000672 C33 O10 DOUB N N 87  
PRD_000672 C34 C35 SING N N 88  
PRD_000672 C34 N5  SING N N 89  
PRD_000672 C34 H40 SING N N 90  
PRD_000672 C34 H41 SING N N 91  
PRD_000672 C35 O12 DOUB N N 92  
PRD_000672 C35 O13 SING N N 93  
PRD_000672 N6  H42 SING N N 94  
PRD_000672 O13 H43 SING N N 95  
PRD_000672 O14 H44 SING N N 96  
PRD_000672 C1  N1  SING N N 97  
PRD_000672 C19 N4  SING N N 98  
PRD_000672 C10 N2  SING N N 99  
PRD_000672 C14 N3  SING N N 100 
# 
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_000672 SMILES           ACDLabs              12.01 "O=C(NCc1ccccc1)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_000672 InChI            InChI                1.03  "InChI=1S/C35H44N6O14/c1-20(2)30(34(53)40-41(18-29(48)49)26(43)16-25(42)33(52)36-17-21-9-5-3-6-10-21)39-31(50)23(13-14-27(44)45)37-32(51)24(15-28(46)47)38-35(54)55-19-22-11-7-4-8-12-22/h3-12,20,23-25,30,42H,13-19H2,1-2H3,(H,36,52)(H,37,51)(H,38,54)(H,39,50)(H,40,53)(H,44,45)(H,46,47)(H,48,49)" 
PRD_000672 InChIKey         InChI                1.03  BPFWRLDIGSAKJI-UHFFFAOYSA-N                                                                                                                                                                                                                                                                            
PRD_000672 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)NCc2ccccc2"                                                                                                                                                                                   
PRD_000672 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)NCc2ccccc2"                                                                                                                                                                                       
PRD_000672 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                                 
PRD_000672 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NCc1ccccc1)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_000672 "SYSTEMATIC NAME" ACDLabs              12.01 "(5S,8R,11S)-14-[(3R)-4-(benzylamino)-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_000672 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-[[(2S)-1-[2-(2-hydroxy-2-oxoethyl)-2-[(3S)-3-oxidanyl-4-oxidanylidene-4-[(phenylmethyl)amino]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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