data_PRDCC_000272
# 
_chem_comp.id                                    PRD_000272 
_chem_comp.name                                  CBZ-DEHYDRO-LEU-VAL-ARG-TYR 
_chem_comp.formula                               "C34 H50 N7 O8" 
_chem_comp.formula_weight                        684.803 
_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_000272 C1  C1  C 0 1 N N N 4.412  16.102 -13.150 6.143  -0.636 0.560  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000272 O1  O1  O 0 1 N N N 4.976  16.470 -14.174 6.161  -0.666 1.775  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000272 O2  O2  O 0 1 N N N 3.597  14.876 -13.246 7.292  -0.750 -0.134 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000272 C2  C2  C 0 1 N N N 2.382  14.511 -13.985 8.513  -0.908 0.635  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000272 C3  C3  C 0 1 Y N N 1.807  13.406 -14.834 9.687  -1.019 -0.303 PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000272 C4  C4  C 0 1 Y N N 0.664  12.819 -14.291 10.360 0.119  -0.706 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000272 C5  C5  C 0 1 Y N N 0.023  11.790 -14.957 11.437 0.016  -1.567 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000272 C6  C6  C 0 1 Y N N 0.515  11.352 -16.176 11.840 -1.224 -2.025 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000272 C7  C7  C 0 1 Y N N 1.653  11.940 -16.723 11.167 -2.362 -1.622 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000272 C8  C8  C 0 1 Y N N 2.299  12.976 -16.056 10.093 -2.260 -0.757 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000272 N1  N1  N 0 1 N N N 4.564  16.494 -11.826 4.973  -0.493 -0.093 LEU 2 N    polymer 1 1 11 ? ? ? 
PRD_000272 C9  C9  C 0 1 N N S 3.808  17.417 -10.897 3.723  -0.374 0.661  LEU 2 CA   polymer 1 1 12 ? ? ? 
PRD_000272 C10 C10 C 0 1 N N N 4.548  18.835 -10.533 2.572  -0.833 -0.197 LEU 2 C    polymer 1 1 13 ? ? ? 
PRD_000272 O3  O3  O 0 1 N N N 5.141  19.390 -11.450 2.777  -1.220 -1.328 LEU 2 O    polymer 1 1 14 ? ? ? 
PRD_000272 C11 C11 C 0 1 N N N 3.195  16.714 -9.923  3.507  1.086  1.065  LEU 2 CB   polymer 1 1 15 ? ? ? 
PRD_000272 C12 C12 C 0 1 N N N 3.437  15.330 -9.368  4.609  1.514  2.037  LEU 2 CG   polymer 1 1 16 ? ? ? 
PRD_000272 C13 C13 C 0 1 N N N 4.447  15.455 -8.292  4.467  3.006  2.344  LEU 2 CD1  polymer 1 1 17 ? ? ? 
PRD_000272 C14 C14 C 0 1 N N N 2.066  14.976 -8.817  4.484  0.712  3.334  LEU 2 CD2  polymer 1 1 18 ? ? ? 
PRD_000272 N2  N2  N 0 1 N N N 4.373  19.467 -9.338  1.316  -0.812 0.291  VAL 3 N    polymer 1 1 19 ? ? ? 
PRD_000272 C15 C15 C 0 1 N N S 4.896  20.848 -8.793  0.198  -1.258 -0.543 VAL 3 CA   polymer 1 1 20 ? ? ? 
PRD_000272 C16 C16 C 0 1 N N N 6.376  21.570 -9.134  -1.074 -0.601 -0.072 VAL 3 C    polymer 1 1 21 ? ? ? 
PRD_000272 O4  O4  O 0 1 N N N 7.246  20.883 -9.669  -1.136 -0.132 1.045  VAL 3 O    polymer 1 1 22 ? ? ? 
PRD_000272 C17 C17 C 0 1 N N N 4.429  20.856 -7.238  0.057  -2.777 -0.438 VAL 3 CB   polymer 1 1 23 ? ? ? 
PRD_000272 C18 C18 C 0 1 N N N 3.733  22.149 -6.754  1.307  -3.447 -1.014 VAL 3 CG1  polymer 1 1 24 ? ? ? 
PRD_000272 C19 C19 C 0 1 N N N 3.452  19.667 -7.004  -0.103 -3.174 1.031  VAL 3 CG2  polymer 1 1 25 ? ? ? 
PRD_000272 N3  N3  N 0 1 N N N 6.617  22.910 -8.876  -2.142 -0.536 -0.891 ARG 4 N    polymer 1 1 26 ? ? ? 
PRD_000272 C20 C20 C 0 1 N N S 7.885  23.738 -9.262  -3.345 0.186  -0.468 ARG 4 CA   polymer 1 1 27 ? ? ? 
PRD_000272 C21 C21 C 0 1 N N N 8.368  25.007 -8.463  -4.543 -0.365 -1.198 ARG 4 C    polymer 1 1 28 ? ? ? 
PRD_000272 O5  O5  O 0 1 N N N 8.469  26.068 -9.076  -4.405 -1.271 -1.993 ARG 4 O    polymer 1 1 29 ? ? ? 
PRD_000272 C22 C22 C 0 1 N N N 7.742  24.394 -10.665 -3.189 1.673  -0.793 ARG 4 CB   polymer 1 1 30 ? ? ? 
PRD_000272 C23 C23 C 0 1 N N N 8.736  25.234 -11.452 -2.051 2.260  0.043  ARG 4 CG   polymer 1 1 31 ? ? ? 
PRD_000272 C24 C24 C 0 1 N N N 8.474  26.722 -11.734 -1.895 3.747  -0.282 ARG 4 CD   polymer 1 1 32 ? ? ? 
PRD_000272 N4  N4  N 0 1 N N N 8.609  28.165 -12.233 -0.804 4.310  0.518  ARG 4 NE   polymer 1 1 33 ? ? ? 
PRD_000272 C25 C25 C 0 1 N N N 8.411  29.437 -12.593 -0.479 5.633  0.396  ARG 4 CZ   polymer 1 1 34 ? ? ? 
PRD_000272 N5  N5  N 0 1 N N N 7.694  30.289 -11.874 -1.153 6.410  -0.450 ARG 4 NH1  polymer 1 1 35 ? ? ? 
PRD_000272 N6  N6  N 1 1 N N N 8.962  29.860 -13.722 0.512  6.145  1.124  ARG 4 NH2  polymer 1 1 36 ? ? ? 
PRD_000272 N7  N7  N 0 1 N N N 8.644  24.973 -7.161  -5.768 0.149  -0.968 TYR 5 N    polymer 1 1 37 ? ? ? 
PRD_000272 C26 C26 C 0 1 N N S 9.168  26.165 -6.456  -6.932 -0.387 -1.678 TYR 5 CA   polymer 1 1 38 ? ? ? 
PRD_000272 C27 C27 C 0 1 N N N 10.571 25.872 -5.947  -7.058 0.291  -3.018 TYR 5 C    polymer 1 1 39 ? ? ? 
PRD_000272 O6  O6  O 0 1 N N N 10.766 25.617 -4.761  -6.258 1.134  -3.347 TYR 5 O    polymer 1 1 40 ? ? ? 
PRD_000272 C28 C28 C 0 1 N N N 8.298  26.658 -5.276  -8.195 -0.127 -0.854 TYR 5 CB   polymer 1 1 41 ? ? ? 
PRD_000272 C29 C29 C 0 1 Y N N 7.293  25.720 -4.628  -8.123 -0.903 0.435  TYR 5 CG   polymer 1 1 42 ? ? ? 
PRD_000272 C30 C30 C 0 1 Y N N 6.455  26.211 -3.641  -7.552 -0.329 1.556  TYR 5 CD1  polymer 1 1 43 ? ? ? 
PRD_000272 C31 C31 C 0 1 Y N N 7.158  24.383 -4.987  -8.631 -2.188 0.497  TYR 5 CD2  polymer 1 1 44 ? ? ? 
PRD_000272 C32 C32 C 0 1 Y N N 5.516  25.428 -3.034  -7.485 -1.038 2.739  TYR 5 CE1  polymer 1 1 45 ? ? ? 
PRD_000272 C33 C33 C 0 1 Y N N 6.210  23.577 -4.371  -8.566 -2.901 1.678  TYR 5 CE2  polymer 1 1 46 ? ? ? 
PRD_000272 C34 C34 C 0 1 Y N N 5.393  24.114 -3.395  -7.989 -2.329 2.802  TYR 5 CZ   polymer 1 1 47 ? ? ? 
PRD_000272 O7  O7  O 0 1 N N N 4.447  23.341 -2.768  -7.924 -3.030 3.965  TYR 5 OH   polymer 1 1 48 ? ? ? 
PRD_000272 O8  O8  O 0 1 N Y N ?      ?      ?       -8.060 -0.043 -3.847 TYR 5 OXT  polymer 1 1 49 ? ? ? 
PRD_000272 H1  H1  H 0 1 N N N 1.624  14.582 -13.191 8.648  -0.042 1.284  PHQ 1 H21  polymer 1 1 50 ? ? ? 
PRD_000272 H2  H2  H 0 1 N N N 2.283  15.371 -14.664 8.446  -1.810 1.243  PHQ 1 H22  polymer 1 1 51 ? ? ? 
PRD_000272 H3  H3  H 0 1 N N N 0.277  13.170 -13.346 10.046 1.088  -0.348 PHQ 1 H41  polymer 1 1 52 ? ? ? 
PRD_000272 H4  H4  H 0 1 N N N -0.856 11.331 -14.529 11.963 0.905  -1.882 PHQ 1 H51  polymer 1 1 53 ? ? ? 
PRD_000272 H5  H5  H 0 1 N N N 0.015  10.553 -16.703 12.681 -1.304 -2.699 PHQ 1 H61  polymer 1 1 54 ? ? ? 
PRD_000272 H6  H6  H 0 1 N N N 2.036  11.590 -17.670 11.481 -3.331 -1.980 PHQ 1 H71  polymer 1 1 55 ? ? ? 
PRD_000272 H7  H7  H 0 1 N N N 3.174  13.440 -16.486 9.569  -3.150 -0.439 PHQ 1 H81  polymer 1 1 56 ? ? ? 
PRD_000272 H8  H8  H 0 1 N N N 5.355  16.068 -11.386 4.958  -0.468 -1.063 LEU 2 H    polymer 1 1 57 ? ? ? 
PRD_000272 H9  H9  H 0 1 N N N 2.980  17.763 -11.533 3.778  -0.994 1.556  LEU 2 HA   polymer 1 1 58 ? ? ? 
PRD_000272 H10 H10 H 0 1 N N N 3.283  17.365 -9.041  3.541  1.717  0.177  LEU 2 HB2  polymer 1 1 59 ? ? ? 
PRD_000272 H11 H11 H 0 1 N N N 2.145  16.681 -10.251 2.536  1.189  1.549  LEU 2 HB3  polymer 1 1 60 ? ? ? 
PRD_000272 H12 H12 H 0 1 N N N 3.752  14.626 -10.153 5.584  1.327  1.587  LEU 2 HG   polymer 1 1 61 ? ? ? 
PRD_000272 H13 H13 H 0 0 N N N 4.650  14.463 -7.862  3.492  3.193  2.795  LEU 2 HD11 polymer 1 1 62 ? ? ? 
PRD_000272 H14 H14 H 0 0 N N N 5.376  15.871 -8.708  5.252  3.311  3.036  LEU 2 HD12 polymer 1 1 63 ? ? ? 
PRD_000272 H15 H15 H 0 0 N N N 4.065  16.124 -7.507  4.556  3.577  1.420  LEU 2 HD13 polymer 1 1 64 ? ? ? 
PRD_000272 H16 H16 H 0 0 N N N 2.097  13.970 -8.372  4.585  -0.351 3.116  LEU 2 HD21 polymer 1 1 65 ? ? ? 
PRD_000272 H17 H17 H 0 0 N N N 1.780  15.708 -8.047  5.269  1.017  4.027  LEU 2 HD22 polymer 1 1 66 ? ? ? 
PRD_000272 H18 H18 H 0 0 N N N 1.328  14.994 -9.632  3.509  0.899  3.785  LEU 2 HD23 polymer 1 1 67 ? ? ? 
PRD_000272 H19 H19 H 0 1 N N N 3.808  18.960 -8.687  1.153  -0.502 1.196  VAL 3 H    polymer 1 1 68 ? ? ? 
PRD_000272 H20 H20 H 0 1 N N N 4.193  21.562 -9.246  0.386  -0.981 -1.581 VAL 3 HA   polymer 1 1 69 ? ? ? 
PRD_000272 H21 H21 H 0 1 N N N 5.326  20.692 -6.622  -0.820 -3.101 -0.999 VAL 3 HB   polymer 1 1 70 ? ? ? 
PRD_000272 H22 H22 H 0 0 N N N 3.461  22.045 -5.693  2.168  -3.208 -0.390 VAL 3 HG11 polymer 1 1 71 ? ? ? 
PRD_000272 H23 H23 H 0 0 N N N 4.418  23.001 -6.875  1.163  -4.527 -1.036 VAL 3 HG12 polymer 1 1 72 ? ? ? 
PRD_000272 H24 H24 H 0 0 N N N 2.825  22.321 -7.350  1.480  -3.082 -2.027 VAL 3 HG13 polymer 1 1 73 ? ? ? 
PRD_000272 H25 H25 H 0 0 N N N 3.127  19.660 -5.953  -0.993 -2.697 1.441  VAL 3 HG21 polymer 1 1 74 ? ? ? 
PRD_000272 H26 H26 H 0 0 N N N 2.575  19.779 -7.658  -0.203 -4.257 1.106  VAL 3 HG22 polymer 1 1 75 ? ? ? 
PRD_000272 H27 H27 H 0 0 N N N 3.964  18.721 -7.236  0.774  -2.851 1.592  VAL 3 HG23 polymer 1 1 76 ? ? ? 
PRD_000272 H28 H28 H 0 1 N N N 5.898  23.403 -8.387  -2.114 -0.966 -1.759 ARG 4 H    polymer 1 1 77 ? ? ? 
PRD_000272 H29 H29 H 0 1 N N N 8.733  23.039 -9.309  -3.486 0.061  0.605  ARG 4 HA   polymer 1 1 78 ? ? ? 
PRD_000272 H30 H30 H 0 1 N N N 7.511  23.552 -11.334 -2.961 1.791  -1.852 ARG 4 HB2  polymer 1 1 79 ? ? ? 
PRD_000272 H31 H31 H 0 1 N N N 6.857  25.041 -10.571 -4.118 2.195  -0.561 ARG 4 HB3  polymer 1 1 80 ? ? ? 
PRD_000272 H32 H32 H 0 1 N N N 9.689  25.184 -10.905 -2.279 2.142  1.102  ARG 4 HG2  polymer 1 1 81 ? ? ? 
PRD_000272 H33 H33 H 0 1 N N N 8.849  24.746 -12.431 -1.122 1.738  -0.189 ARG 4 HG3  polymer 1 1 82 ? ? ? 
PRD_000272 H34 H34 H 0 1 N N N 7.483  26.560 -12.183 -1.666 3.866  -1.341 ARG 4 HD2  polymer 1 1 83 ? ? ? 
PRD_000272 H35 H35 H 0 1 N N N 8.356  26.999 -10.676 -2.823 4.269  -0.050 ARG 4 HD3  polymer 1 1 84 ? ? ? 
PRD_000272 H36 H36 H 0 1 N N N 9.581  28.123 -12.464 -0.313 3.745  1.135  ARG 4 HE   polymer 1 1 85 ? ? ? 
PRD_000272 H37 H37 H 0 0 N N N 7.577  31.232 -12.186 -1.875 6.037  -0.980 ARG 4 HH11 polymer 1 1 86 ? ? ? 
PRD_000272 H38 H38 H 0 0 N N N 7.270  29.989 -11.019 -0.922 7.348  -0.537 ARG 4 HH12 polymer 1 1 87 ? ? ? 
PRD_000272 H39 H39 H 0 0 N N N 8.833  30.807 -14.017 1.003  5.580  1.741  ARG 4 HH21 polymer 1 1 88 ? ? ? 
PRD_000272 H40 H40 H 0 0 N N N 9.507  29.232 -14.278 0.743  7.083  1.038  ARG 4 HH22 polymer 1 1 89 ? ? ? 
PRD_000272 H41 H41 H 0 1 N N N 8.495  24.127 -6.650  -5.878 0.873  -0.333 TYR 5 H    polymer 1 1 90 ? ? ? 
PRD_000272 H42 H42 H 0 1 N N N 9.239  26.990 -7.180  -6.807 -1.459 -1.823 TYR 5 HA   polymer 1 1 91 ? ? ? 
PRD_000272 H43 H43 H 0 1 N N N 8.990  26.978 -4.483  -8.272 0.938  -0.634 TYR 5 HB2  polymer 1 1 92 ? ? ? 
PRD_000272 H44 H44 H 0 1 N N N 7.731  27.527 -5.641  -9.070 -0.445 -1.421 TYR 5 HB3  polymer 1 1 93 ? ? ? 
PRD_000272 H45 H45 H 0 1 N N N 6.547  27.245 -3.342  -7.159 0.676  1.506  TYR 5 HD1  polymer 1 1 94 ? ? ? 
PRD_000272 H46 H46 H 0 1 N N N 7.797  23.968 -5.752  -9.080 -2.633 -0.379 TYR 5 HD2  polymer 1 1 95 ? ? ? 
PRD_000272 H47 H47 H 0 1 N N N 4.873  25.844 -2.272  -7.039 -0.589 3.614  TYR 5 HE1  polymer 1 1 96 ? ? ? 
PRD_000272 H48 H48 H 0 1 N N N 6.112  22.539 -4.653  -8.965 -3.904 1.726  TYR 5 HE2  polymer 1 1 97 ? ? ? 
PRD_000272 H49 H49 H 0 1 N N N 4.476  22.458 -3.118  -8.693 -2.912 4.539  TYR 5 HH   polymer 1 1 98 ? ? ? 
PRD_000272 H50 H50 H 0 1 N Y N ?      ?      ?       -8.100 0.419  -4.696 TYR 5 HXT  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_000272 C1  O1  DOUB N N 1   
PRD_000272 C1  O2  SING N N 2   
PRD_000272 O2  C2  SING N N 3   
PRD_000272 C2  C3  SING N N 4   
PRD_000272 C2  H1  SING N N 5   
PRD_000272 C2  H2  SING N N 6   
PRD_000272 C3  C4  DOUB Y N 7   
PRD_000272 C3  C8  SING Y N 8   
PRD_000272 C4  C5  SING Y N 9   
PRD_000272 C4  H3  SING N N 10  
PRD_000272 C5  C6  DOUB Y N 11  
PRD_000272 C5  H4  SING N N 12  
PRD_000272 C6  C7  SING Y N 13  
PRD_000272 C6  H5  SING N N 14  
PRD_000272 C7  C8  DOUB Y N 15  
PRD_000272 C7  H6  SING N N 16  
PRD_000272 C8  H7  SING N N 17  
PRD_000272 N1  C9  SING N N 18  
PRD_000272 N1  H8  SING N N 19  
PRD_000272 C9  C10 SING N N 20  
PRD_000272 C9  C11 SING N N 21  
PRD_000272 C9  H9  SING N N 22  
PRD_000272 C10 O3  DOUB N N 23  
PRD_000272 C11 C12 SING N N 24  
PRD_000272 C11 H10 SING N N 25  
PRD_000272 C11 H11 SING N N 26  
PRD_000272 C12 C13 SING N N 27  
PRD_000272 C12 C14 SING N N 28  
PRD_000272 C12 H12 SING N N 29  
PRD_000272 C13 H13 SING N N 30  
PRD_000272 C13 H14 SING N N 31  
PRD_000272 C13 H15 SING N N 32  
PRD_000272 C14 H16 SING N N 33  
PRD_000272 C14 H17 SING N N 34  
PRD_000272 C14 H18 SING N N 35  
PRD_000272 N2  C15 SING N N 36  
PRD_000272 N2  H19 SING N N 37  
PRD_000272 C15 C16 SING N N 38  
PRD_000272 C15 C17 SING N N 39  
PRD_000272 C15 H20 SING N N 40  
PRD_000272 C16 O4  DOUB N N 41  
PRD_000272 C17 C18 SING N N 42  
PRD_000272 C17 C19 SING N N 43  
PRD_000272 C17 H21 SING N N 44  
PRD_000272 C18 H22 SING N N 45  
PRD_000272 C18 H23 SING N N 46  
PRD_000272 C18 H24 SING N N 47  
PRD_000272 C19 H25 SING N N 48  
PRD_000272 C19 H26 SING N N 49  
PRD_000272 C19 H27 SING N N 50  
PRD_000272 N3  C20 SING N N 51  
PRD_000272 N3  H28 SING N N 52  
PRD_000272 C20 C21 SING N N 53  
PRD_000272 C20 C22 SING N N 54  
PRD_000272 C20 H29 SING N N 55  
PRD_000272 C21 O5  DOUB N N 56  
PRD_000272 C22 C23 SING N N 57  
PRD_000272 C22 H30 SING N N 58  
PRD_000272 C22 H31 SING N N 59  
PRD_000272 C23 C24 SING N N 60  
PRD_000272 C23 H32 SING N N 61  
PRD_000272 C23 H33 SING N N 62  
PRD_000272 C24 N4  SING N N 63  
PRD_000272 C24 H34 SING N N 64  
PRD_000272 C24 H35 SING N N 65  
PRD_000272 N4  C25 SING N N 66  
PRD_000272 N4  H36 SING N N 67  
PRD_000272 C25 N5  SING N N 68  
PRD_000272 C25 N6  DOUB N N 69  
PRD_000272 N5  H37 SING N N 70  
PRD_000272 N5  H38 SING N N 71  
PRD_000272 N6  H39 SING N N 72  
PRD_000272 N6  H40 SING N N 73  
PRD_000272 N7  C26 SING N N 74  
PRD_000272 N7  H41 SING N N 75  
PRD_000272 C26 C27 SING N N 76  
PRD_000272 C26 C28 SING N N 77  
PRD_000272 C26 H42 SING N N 78  
PRD_000272 C27 O6  DOUB N N 79  
PRD_000272 C27 O8  SING N N 80  
PRD_000272 C28 C29 SING N N 81  
PRD_000272 C28 H43 SING N N 82  
PRD_000272 C28 H44 SING N N 83  
PRD_000272 C29 C30 DOUB Y N 84  
PRD_000272 C29 C31 SING Y N 85  
PRD_000272 C30 C32 SING Y N 86  
PRD_000272 C30 H45 SING N N 87  
PRD_000272 C31 C33 DOUB Y N 88  
PRD_000272 C31 H46 SING N N 89  
PRD_000272 C32 C34 DOUB Y N 90  
PRD_000272 C32 H47 SING N N 91  
PRD_000272 C33 C34 SING Y N 92  
PRD_000272 C33 H48 SING N N 93  
PRD_000272 C34 O7  SING N N 94  
PRD_000272 O7  H49 SING N N 95  
PRD_000272 O8  H50 SING N N 96  
PRD_000272 C1  N1  SING N N 97  
PRD_000272 C10 N2  SING N N 98  
PRD_000272 C16 N3  SING N N 99  
PRD_000272 C21 N7  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_000272 SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)CCCNC(=[NH2+])/N)C(C)C)CC(C)C"                                                                                                                                                                                                                   
PRD_000272 InChI            InChI                1.03  "InChI=1S/C34H49N7O8/c1-20(2)17-26(40-34(48)49-19-23-9-6-5-7-10-23)30(44)41-28(21(3)4)31(45)38-25(11-8-16-37-33(35)36)29(43)39-27(32(46)47)18-22-12-14-24(42)15-13-22/h5-7,9-10,12-15,20-21,25-28,42H,8,11,16-19H2,1-4H3,(H,38,45)(H,39,43)(H,40,48)(H,41,44)(H,46,47)(H4,35,36,37)/p+1/t25-,26+,27+,28+/m0/s1" 
PRD_000272 InChIKey         InChI                1.03  IEFASYYQRLIJIJ-KUXCXQDQSA-O                                                                                                                                                                                                                                                                                     
PRD_000272 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O"                                                                                                                                                                                                 
PRD_000272 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O"                                                                                                                                                                                                        
PRD_000272 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)OCc2ccccc2"                                                                                                                                                                                                
PRD_000272 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccc(cc1)O)C(=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_000272 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tyrosine"                                                                                                                                                    
PRD_000272 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
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