data_PRDCC_001256
# 
_chem_comp.id                                    PRD_001256 
_chem_comp.name                                  "bifunctional peptide" 
_chem_comp.formula                               "C39 H43 N5 O5" 
_chem_comp.formula_weight                        661.789 
_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_001256 C1  C1  C 0 1 N N N -47.935 -33.248 6.203  1.813  0.512  1.012  DI7 1 C    polymer 1 1 1  ? ? ? 
PRD_001256 N1  N1  N 0 1 N N N -46.806 -32.991 4.075  2.700  -1.424 2.181  DI7 1 N    polymer 1 1 2  ? ? ? 
PRD_001256 O1  O1  O 0 1 N N N -47.252 -32.349 6.688  0.713  0.140  1.362  DI7 1 O    polymer 1 1 3  ? ? ? 
PRD_001256 C2  C2  C 0 1 N N S -47.406 -33.995 4.978  3.005  -0.395 1.178  DI7 1 CA   polymer 1 1 4  ? ? ? 
PRD_001256 C3  C3  C 0 1 N N N -46.355 -35.067 5.387  3.326  -1.065 -0.159 DI7 1 CB   polymer 1 1 5  ? ? ? 
PRD_001256 C4  C4  C 0 1 Y N N -46.965 -36.152 6.012  4.539  -1.945 -0.001 DI7 1 CD   polymer 1 1 6  ? ? ? 
PRD_001256 O2  O2  O 0 1 N N N -48.720 -39.408 7.940  7.859  -4.355 0.432  DI7 1 OH   polymer 1 1 7  ? ? ? 
PRD_001256 C5  C5  C 0 1 Y N N -48.145 -38.359 7.300  6.766  -3.561 0.289  DI7 1 CZ   polymer 1 1 8  ? ? ? 
PRD_001256 C6  C6  C 0 1 Y N N -47.636 -37.142 5.267  4.384  -3.298 0.238  DI7 1 CD1  polymer 1 1 9  ? ? ? 
PRD_001256 C7  C7  C 0 1 Y N N -46.889 -36.313 7.412  5.806  -1.400 -0.101 DI7 1 CD2  polymer 1 1 10 ? ? ? 
PRD_001256 C8  C8  C 0 1 Y N N -48.223 -38.228 5.923  5.494  -4.107 0.383  DI7 1 CE1  polymer 1 1 11 ? ? ? 
PRD_001256 C9  C9  C 0 1 Y N N -47.479 -37.404 8.035  6.919  -2.205 0.043  DI7 1 CE2  polymer 1 1 12 ? ? ? 
PRD_001256 C10 C10 C 0 1 N N N -47.767 -37.114 3.867  3.002  -3.890 0.341  DI7 1 CE3  polymer 1 1 13 ? ? ? 
PRD_001256 C11 C11 C 0 1 N N N -46.233 -35.404 8.248  5.972  0.074  -0.368 DI7 1 CE4  polymer 1 1 14 ? ? ? 
PRD_001256 C12 C12 C 0 1 N N N -50.887 -34.055 5.244  -0.451 1.940  0.676  DI8 2 C    polymer 1 1 15 ? ? ? 
PRD_001256 N2  N2  N 0 1 N N N -49.132 -33.596 6.714  1.968  1.736  0.468  DI8 2 N    polymer 1 1 16 ? ? ? 
PRD_001256 O3  O3  O 0 1 N N N -50.617 -32.938 4.797  -0.610 1.741  1.862  DI8 2 O    polymer 1 1 17 ? ? ? 
PRD_001256 C13 C13 C 0 1 N N N -50.693 -35.410 7.332  0.734  2.803  -1.327 DI8 2 C1   polymer 1 1 18 ? ? ? 
PRD_001256 C14 C14 C 0 1 Y N N -51.420 -34.492 8.021  2.084  3.165  -1.889 DI8 2 C2   polymer 1 1 19 ? ? ? 
PRD_001256 C15 C15 C 0 1 Y N N -52.692 -34.823 8.446  2.118  3.791  -3.129 DI8 2 C3   polymer 1 1 20 ? ? ? 
PRD_001256 C16 C16 C 0 1 Y N N -53.432 -33.897 9.177  3.322  4.141  -3.705 DI8 2 C4   polymer 1 1 21 ? ? ? 
PRD_001256 C17 C17 C 0 1 Y N N -52.915 -32.639 9.483  4.505  3.867  -3.045 DI8 2 C5   polymer 1 1 22 ? ? ? 
PRD_001256 C18 C18 C 0 1 Y N N -51.639 -32.303 9.060  4.474  3.249  -1.812 DI8 2 C6   polymer 1 1 23 ? ? ? 
PRD_001256 C19 C19 C 0 1 Y N N -50.885 -33.227 8.334  3.257  2.903  -1.232 DI8 2 C7   polymer 1 1 24 ? ? ? 
PRD_001256 C20 C20 C 0 1 N N N -49.596 -32.843 7.919  3.297  2.257  0.130  DI8 2 C8   polymer 1 1 25 ? ? ? 
PRD_001256 C21 C21 C 0 1 N N S -50.022 -34.665 6.167  0.811  2.601  0.186  DI8 2 CA   polymer 1 1 26 ? ? ? 
PRD_001256 N3  N3  N 0 1 N N N -51.955 -34.767 4.847  -1.404 1.570  -0.203 PHE 3 N    polymer 1 1 27 ? ? ? 
PRD_001256 C22 C22 C 0 1 N N S -52.831 -34.233 3.798  -2.631 0.927  0.274  PHE 3 CA   polymer 1 1 28 ? ? ? 
PRD_001256 C23 C23 C 0 1 N N N -54.293 -34.071 4.257  -3.219 0.086  -0.829 PHE 3 C    polymer 1 1 29 ? ? ? 
PRD_001256 O4  O4  O 0 1 N N N -55.213 -34.767 3.821  -2.668 0.029  -1.908 PHE 3 O    polymer 1 1 30 ? ? ? 
PRD_001256 C24 C24 C 0 1 N N N -52.549 -35.114 2.607  -3.639 2.000  0.691  PHE 3 CB   polymer 1 1 31 ? ? ? 
PRD_001256 C25 C25 C 0 1 Y N N -51.530 -34.401 1.954  -3.102 2.761  1.875  PHE 3 CG   polymer 1 1 32 ? ? ? 
PRD_001256 C26 C26 C 0 1 Y N N -51.735 -33.109 1.447  -2.331 3.892  1.678  PHE 3 CD1  polymer 1 1 33 ? ? ? 
PRD_001256 C27 C27 C 0 1 Y N N -50.257 -34.962 1.874  -3.385 2.333  3.159  PHE 3 CD2  polymer 1 1 34 ? ? ? 
PRD_001256 C28 C28 C 0 1 Y N N -50.694 -32.392 0.847  -1.838 4.590  2.764  PHE 3 CE1  polymer 1 1 35 ? ? ? 
PRD_001256 C29 C29 C 0 1 Y N N -49.228 -34.248 1.272  -2.892 3.032  4.245  PHE 3 CE2  polymer 1 1 36 ? ? ? 
PRD_001256 C30 C30 C 0 1 Y N N -49.432 -32.965 0.758  -2.116 4.159  4.047  PHE 3 CZ   polymer 1 1 37 ? ? ? 
PRD_001256 N4  N4  N 0 1 N N N -54.367 -33.031 5.135  -4.358 -0.603 -0.617 PHE 4 N    polymer 1 1 38 ? ? ? 
PRD_001256 C31 C31 C 0 1 N N S -55.544 -32.403 5.771  -4.930 -1.420 -1.690 PHE 4 CA   polymer 1 1 39 ? ? ? 
PRD_001256 C32 C32 C 0 1 N N N -55.011 -30.949 6.048  -5.788 -0.556 -2.577 PHE 4 C    polymer 1 1 40 ? ? ? 
PRD_001256 O5  O5  O 0 1 N N N -54.363 -30.370 5.174  -5.910 0.627  -2.337 PHE 4 O    polymer 1 1 41 ? ? ? 
PRD_001256 C33 C33 C 0 1 N N N -55.965 -33.109 7.056  -5.785 -2.534 -1.082 PHE 4 CB   polymer 1 1 42 ? ? ? 
PRD_001256 C34 C34 C 0 1 Y N N -57.318 -32.798 7.393  -4.905 -3.470 -0.294 PHE 4 CG   polymer 1 1 43 ? ? ? 
PRD_001256 C35 C35 C 0 1 Y N N -58.024 -31.670 6.929  -4.671 -3.233 1.048  PHE 4 CD1  polymer 1 1 44 ? ? ? 
PRD_001256 C36 C36 C 0 1 Y N N -57.974 -33.646 8.293  -4.335 -4.568 -0.911 PHE 4 CD2  polymer 1 1 45 ? ? ? 
PRD_001256 C37 C37 C 0 1 Y N N -59.337 -31.425 7.332  -3.864 -4.091 1.771  PHE 4 CE1  polymer 1 1 46 ? ? ? 
PRD_001256 C38 C38 C 0 1 Y N N -59.289 -33.402 8.698  -3.528 -5.426 -0.188 PHE 4 CE2  polymer 1 1 47 ? ? ? 
PRD_001256 C39 C39 C 0 1 Y N N -59.974 -32.290 8.216  -3.290 -5.186 1.153  PHE 4 CZ   polymer 1 1 48 ? ? ? 
PRD_001256 N5  N5  N 0 1 N N N -55.195 -30.375 7.249  -6.420 -1.097 -3.638 NH2 5 N    polymer 1 1 49 ? ? ? 
PRD_001256 H1  H1  H 0 1 N N N -46.448 -33.447 3.260  2.538  -1.010 3.086  DI7 1 H    polymer 1 1 50 ? ? ? 
PRD_001256 H2  H2  H 0 1 N Y N -47.503 -32.326 3.806  1.912  -1.986 1.894  DI7 1 H2   polymer 1 1 51 ? ? ? 
PRD_001256 H3  H3  H 0 1 N N N -48.244 -34.497 4.473  3.864  0.190  1.508  DI7 1 HA   polymer 1 1 52 ? ? ? 
PRD_001256 H4  H4  H 0 1 N N N -45.831 -35.419 4.486  2.477  -1.670 -0.476 DI7 1 HB   polymer 1 1 53 ? ? ? 
PRD_001256 H5  H5  H 0 1 N N N -45.630 -34.614 6.079  3.528  -0.300 -0.910 DI7 1 HBA  polymer 1 1 54 ? ? ? 
PRD_001256 H6  H6  H 0 1 N N N -48.566 -39.333 8.874  8.177  -4.427 1.342  DI7 1 HOH  polymer 1 1 55 ? ? ? 
PRD_001256 H7  H7  H 0 1 N N N -48.746 -38.977 5.347  5.372  -5.164 0.570  DI7 1 HE1  polymer 1 1 56 ? ? ? 
PRD_001256 H8  H8  H 0 1 N N N -47.415 -37.505 9.108  7.908  -1.777 -0.031 DI7 1 HE2  polymer 1 1 57 ? ? ? 
PRD_001256 H9  H9  H 0 1 N N N -46.916 -37.639 3.408  2.709  -4.300 -0.626 DI7 1 HE3  polymer 1 1 58 ? ? ? 
PRD_001256 H10 H10 H 0 0 N N N -48.704 -37.611 3.577  3.001  -4.685 1.087  DI7 1 HE3A polymer 1 1 59 ? ? ? 
PRD_001256 H11 H11 H 0 0 N N N -47.783 -36.070 3.521  2.295  -3.115 0.636  DI7 1 HE3B polymer 1 1 60 ? ? ? 
PRD_001256 H12 H12 H 0 1 N N N -46.942 -34.629 8.575  6.077  0.605  0.578  DI7 1 HE4  polymer 1 1 61 ? ? ? 
PRD_001256 H13 H13 H 0 0 N N N -45.837 -35.934 9.127  6.862  0.235  -0.976 DI7 1 HE4A polymer 1 1 62 ? ? ? 
PRD_001256 H14 H14 H 0 0 N N N -45.404 -34.934 7.699  5.096  0.448  -0.899 DI7 1 HE4B polymer 1 1 63 ? ? ? 
PRD_001256 H15 H15 H 0 1 N N N -51.352 -36.201 6.945  0.029  3.605  -1.543 DI8 2 H1   polymer 1 1 64 ? ? ? 
PRD_001256 H16 H16 H 0 1 N N N -49.929 -35.856 7.986  0.386  1.883  -1.796 DI8 2 H1A  polymer 1 1 65 ? ? ? 
PRD_001256 H17 H17 H 0 1 N N N -53.109 -35.792 8.213  1.195  4.005  -3.647 DI8 2 H3   polymer 1 1 66 ? ? ? 
PRD_001256 H18 H18 H 0 1 N N N -54.425 -34.158 9.513  3.339  4.627  -4.669 DI8 2 H4   polymer 1 1 67 ? ? ? 
PRD_001256 H19 H19 H 0 1 N N N -53.505 -31.931 10.046 5.451  4.135  -3.493 DI8 2 H5   polymer 1 1 68 ? ? ? 
PRD_001256 H20 H20 H 0 1 N N N -51.230 -31.331 9.291  5.398  3.035  -1.296 DI8 2 H6   polymer 1 1 69 ? ? ? 
PRD_001256 H21 H21 H 0 1 N N N -48.891 -33.028 8.743  3.597  2.996  0.873  DI8 2 H8   polymer 1 1 70 ? ? ? 
PRD_001256 H22 H22 H 0 1 N N N -49.608 -31.769 7.680  4.017  1.439  0.122  DI8 2 H8A  polymer 1 1 71 ? ? ? 
PRD_001256 H23 H23 H 0 1 N N N -49.388 -35.391 5.637  0.940  3.563  0.681  DI8 2 HA   polymer 1 1 72 ? ? ? 
PRD_001256 H24 H24 H 0 1 N N N -52.152 -35.655 5.264  -1.276 1.729  -1.151 PHE 3 H    polymer 1 1 73 ? ? ? 
PRD_001256 H25 H25 H 0 1 N N N -52.468 -33.226 3.546  -2.400 0.293  1.131  PHE 3 HA   polymer 1 1 74 ? ? ? 
PRD_001256 H26 H26 H 0 1 N N N -52.203 -36.110 2.919  -3.803 2.687  -0.139 PHE 3 HB2  polymer 1 1 75 ? ? ? 
PRD_001256 H27 H27 H 0 1 N N N -53.438 -35.218 1.967  -4.583 1.526  0.962  PHE 3 HB3  polymer 1 1 76 ? ? ? 
PRD_001256 H28 H28 H 0 1 N N N -52.714 -32.660 1.521  -2.114 4.229  0.675  PHE 3 HD1  polymer 1 1 77 ? ? ? 
PRD_001256 H29 H29 H 0 1 N N N -50.071 -35.946 2.278  -3.991 1.453  3.313  PHE 3 HD2  polymer 1 1 78 ? ? ? 
PRD_001256 H30 H30 H 0 1 N N N -50.870 -31.401 0.456  -1.235 5.473  2.610  PHE 3 HE1  polymer 1 1 79 ? ? ? 
PRD_001256 H31 H31 H 0 1 N N N -48.248 -34.695 1.200  -3.113 2.697  5.248  PHE 3 HE2  polymer 1 1 80 ? ? ? 
PRD_001256 H32 H32 H 0 1 N N N -48.618 -32.425 0.297  -1.731 4.705  4.896  PHE 3 HZ   polymer 1 1 81 ? ? ? 
PRD_001256 H33 H33 H 0 1 N N N -53.487 -32.630 5.389  -4.799 -0.557 0.245  PHE 4 H    polymer 1 1 82 ? ? ? 
PRD_001256 H34 H34 H 0 1 N N N -56.390 -32.357 5.069  -4.126 -1.861 -2.279 PHE 4 HA   polymer 1 1 83 ? ? ? 
PRD_001256 H35 H35 H 0 1 N N N -55.870 -34.196 6.917  -6.534 -2.097 -0.422 PHE 4 HB2  polymer 1 1 84 ? ? ? 
PRD_001256 H36 H36 H 0 1 N N N -55.307 -32.786 7.876  -6.281 -3.088 -1.879 PHE 4 HB3  polymer 1 1 85 ? ? ? 
PRD_001256 H37 H37 H 0 1 N N N -57.540 -30.984 6.250  -5.119 -2.377 1.531  PHE 4 HD1  polymer 1 1 86 ? ? ? 
PRD_001256 H38 H38 H 0 1 N N N -57.452 -34.508 8.683  -4.522 -4.755 -1.958 PHE 4 HD2  polymer 1 1 87 ? ? ? 
PRD_001256 H39 H39 H 0 1 N N N -59.862 -30.559 6.956  -3.681 -3.905 2.819  PHE 4 HE1  polymer 1 1 88 ? ? ? 
PRD_001256 H40 H40 H 0 1 N N N -59.775 -34.078 9.386  -3.084 -6.284 -0.670 PHE 4 HE2  polymer 1 1 89 ? ? ? 
PRD_001256 H41 H41 H 0 1 N N N -60.991 -32.100 8.526  -2.659 -5.856 1.717  PHE 4 HZ   polymer 1 1 90 ? ? ? 
PRD_001256 H42 H42 H 0 1 N N N -54.805 -29.474 7.437  -6.323 -2.043 -3.829 NH2 5 HN1  polymer 1 1 91 ? ? ? 
PRD_001256 H43 H43 H 0 1 N N N -55.722 -30.849 7.954  -6.972 -0.541 -4.209 NH2 5 HN2  polymer 1 1 92 ? ? ? 
# 
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_001256 C2  C1  SING N N 1  
PRD_001256 C1  O1  DOUB N N 2  
PRD_001256 N1  C2  SING N N 3  
PRD_001256 N1  H1  SING N N 4  
PRD_001256 N1  H2  SING N N 5  
PRD_001256 C2  C3  SING N N 6  
PRD_001256 C2  H3  SING N N 7  
PRD_001256 C3  C4  SING N N 8  
PRD_001256 C3  H4  SING N N 9  
PRD_001256 C3  H5  SING N N 10 
PRD_001256 C6  C4  DOUB Y N 11 
PRD_001256 C4  C7  SING Y N 12 
PRD_001256 C5  O2  SING N N 13 
PRD_001256 O2  H6  SING N N 14 
PRD_001256 C8  C5  DOUB Y N 15 
PRD_001256 C5  C9  SING Y N 16 
PRD_001256 C10 C6  SING N N 17 
PRD_001256 C6  C8  SING Y N 18 
PRD_001256 C7  C9  DOUB Y N 19 
PRD_001256 C7  C11 SING N N 20 
PRD_001256 C8  H7  SING N N 21 
PRD_001256 C9  H8  SING N N 22 
PRD_001256 C10 H9  SING N N 23 
PRD_001256 C10 H10 SING N N 24 
PRD_001256 C10 H11 SING N N 25 
PRD_001256 C11 H12 SING N N 26 
PRD_001256 C11 H13 SING N N 27 
PRD_001256 C11 H14 SING N N 28 
PRD_001256 O3  C12 DOUB N N 29 
PRD_001256 C12 C21 SING N N 30 
PRD_001256 C21 N2  SING N N 31 
PRD_001256 N2  C20 SING N N 32 
PRD_001256 C21 C13 SING N N 33 
PRD_001256 C13 C14 SING N N 34 
PRD_001256 C13 H15 SING N N 35 
PRD_001256 C13 H16 SING N N 36 
PRD_001256 C14 C19 DOUB Y N 37 
PRD_001256 C14 C15 SING Y N 38 
PRD_001256 C15 C16 DOUB Y N 39 
PRD_001256 C15 H17 SING N N 40 
PRD_001256 C16 C17 SING Y N 41 
PRD_001256 C16 H18 SING N N 42 
PRD_001256 C18 C17 DOUB Y N 43 
PRD_001256 C17 H19 SING N N 44 
PRD_001256 C19 C18 SING Y N 45 
PRD_001256 C18 H20 SING N N 46 
PRD_001256 C20 C19 SING N N 47 
PRD_001256 C20 H21 SING N N 48 
PRD_001256 C20 H22 SING N N 49 
PRD_001256 C21 H23 SING N N 50 
PRD_001256 N3  C22 SING N N 51 
PRD_001256 N3  H24 SING N N 52 
PRD_001256 C22 C23 SING N N 53 
PRD_001256 C22 C24 SING N N 54 
PRD_001256 C22 H25 SING N N 55 
PRD_001256 C23 O4  DOUB N N 56 
PRD_001256 C24 C25 SING N N 57 
PRD_001256 C24 H26 SING N N 58 
PRD_001256 C24 H27 SING N N 59 
PRD_001256 C25 C26 DOUB Y N 60 
PRD_001256 C25 C27 SING Y N 61 
PRD_001256 C26 C28 SING Y N 62 
PRD_001256 C26 H28 SING N N 63 
PRD_001256 C27 C29 DOUB Y N 64 
PRD_001256 C27 H29 SING N N 65 
PRD_001256 C28 C30 DOUB Y N 66 
PRD_001256 C28 H30 SING N N 67 
PRD_001256 C29 C30 SING Y N 68 
PRD_001256 C29 H31 SING N N 69 
PRD_001256 C30 H32 SING N N 70 
PRD_001256 N4  C31 SING N N 71 
PRD_001256 N4  H33 SING N N 72 
PRD_001256 C31 C32 SING N N 73 
PRD_001256 C31 C33 SING N N 74 
PRD_001256 C31 H34 SING N N 75 
PRD_001256 C32 O5  DOUB N N 76 
PRD_001256 C33 C34 SING N N 77 
PRD_001256 C33 H35 SING N N 78 
PRD_001256 C33 H36 SING N N 79 
PRD_001256 C34 C35 DOUB Y N 80 
PRD_001256 C34 C36 SING Y N 81 
PRD_001256 C35 C37 SING Y N 82 
PRD_001256 C35 H37 SING N N 83 
PRD_001256 C36 C38 DOUB Y N 84 
PRD_001256 C36 H38 SING N N 85 
PRD_001256 C37 C39 DOUB Y N 86 
PRD_001256 C37 H39 SING N N 87 
PRD_001256 C38 C39 SING Y N 88 
PRD_001256 C38 H40 SING N N 89 
PRD_001256 C39 H41 SING N N 90 
PRD_001256 N5  H42 SING N N 91 
PRD_001256 N5  H43 SING N N 92 
PRD_001256 C1  N2  SING N N 93 
PRD_001256 C12 N3  SING N N 94 
PRD_001256 C23 N4  SING N N 95 
PRD_001256 C32 N5  SING N N 96 
# 
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_001256 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)C3N(C(=O)C(N)Cc1c(cc(O)cc1C)C)Cc2ccccc2C3)Cc4ccccc4)Cc5ccccc5"                                                                                                                                                         
PRD_001256 InChI            InChI                1.03  "InChI=1S/C39H43N5O5/c1-24-17-30(45)18-25(2)31(24)22-32(40)39(49)44-23-29-16-10-9-15-28(29)21-35(44)38(48)43-34(20-27-13-7-4-8-14-27)37(47)42-33(36(41)46)19-26-11-5-3-6-12-26/h3-18,32-35,45H,19-23,40H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)" 
PRD_001256 InChIKey         InChI                1.03  KYXSQGDWDGTJNF-UHFFFAOYSA-N                                                                                                                                                                                                                   
PRD_001256 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5ccccc5)C(N)=O"                                                                                                                                         
PRD_001256 SMILES           CACTVS               3.385 "Cc1cc(O)cc(C)c1C[CH](N)C(=O)N2Cc3ccccc3C[CH]2C(=O)N[CH](Cc4ccccc4)C(=O)N[CH](Cc5ccccc5)C(N)=O"                                                                                                                                               
PRD_001256 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1C[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)N)N)C)O"                                                                                                                                        
PRD_001256 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1CC(C(=O)N2Cc3ccccc3CC2C(=O)NC(Cc4ccccc4)C(=O)NC(Cc5ccccc5)C(=O)N)N)C)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_001256 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-phenylalanyl-L-phenylalaninamide"                                                                                                      
PRD_001256 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide" 
# 
