data_PRDCC_000336
# 
_chem_comp.id                                    PRD_000336 
_chem_comp.name                                  Cbz-Leu-Glu-Thr-AAsp-CHCH-CON-tetrahydroquinoline 
_chem_comp.formula                               "C38 H50 N6 O12" 
_chem_comp.formula_weight                        782.837 
_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_000336 C1  C1  C 0 1 N N N -7.828  32.399 48.868 7.303   -1.256 0.561  PHQ 1 C1   polymer 1 1 1   ? ? ? 
PRD_000336 O1  O1  O 0 1 N N N -7.111  33.241 48.328 7.001   -2.351 0.994  PHQ 1 O1   polymer 1 1 2   ? ? ? 
PRD_000336 O2  O2  O 0 1 N N N -7.401  31.940 50.193 8.478   -1.084 -0.072 PHQ 1 O2   polymer 1 1 3   ? ? ? 
PRD_000336 C2  C2  C 0 1 N N N -6.090  31.893 50.833 9.335   -2.249 -0.202 PHQ 1 C2   polymer 1 1 4   ? ? ? 
PRD_000336 C3  C3  C 0 1 Y N N -4.657  32.150 50.487 10.596  -1.867 -0.932 PHQ 1 C3   polymer 1 1 5   ? ? ? 
PRD_000336 C4  C4  C 0 1 Y N N -4.327  33.533 50.434 11.697  -1.423 -0.225 PHQ 1 C4   polymer 1 1 6   ? ? ? 
PRD_000336 C5  C5  C 0 1 Y N N -3.015  33.937 50.114 12.854  -1.072 -0.895 PHQ 1 C5   polymer 1 1 7   ? ? ? 
PRD_000336 C6  C6  C 0 1 Y N N -2.032  32.958 49.846 12.910  -1.166 -2.273 PHQ 1 C6   polymer 1 1 8   ? ? ? 
PRD_000336 C7  C7  C 0 1 Y N N -2.364  31.577 49.900 11.809  -1.610 -2.981 PHQ 1 C7   polymer 1 1 9   ? ? ? 
PRD_000336 C8  C8  C 0 1 Y N N -3.679  31.168 50.220 10.654  -1.965 -2.310 PHQ 1 C8   polymer 1 1 10  ? ? ? 
PRD_000336 N1  N1  N 0 1 N N N -8.273  31.382 48.150 6.458   -0.216 0.710  LEU 2 N    polymer 1 1 11  ? ? ? 
PRD_000336 C9  C9  C 0 1 N N S -8.410  31.422 46.697 5.132   -0.428 1.295  LEU 2 CA   polymer 1 1 12  ? ? ? 
PRD_000336 C10 C10 C 0 1 N N N -8.946  32.753 46.183 4.172   0.596  0.746  LEU 2 C    polymer 1 1 13  ? ? ? 
PRD_000336 O3  O3  O 0 1 N N N -9.822  33.365 46.794 4.593   1.562  0.146  LEU 2 O    polymer 1 1 14  ? ? ? 
PRD_000336 C11 C11 C 0 1 N N N -9.345  30.307 46.214 5.216   -0.283 2.816  LEU 2 CB   polymer 1 1 15  ? ? ? 
PRD_000336 C12 C12 C 0 1 N N N -8.876  28.856 46.306 3.865   -0.639 3.438  LEU 2 CG   polymer 1 1 16  ? ? ? 
PRD_000336 C13 C13 C 0 1 N N N -9.994  27.934 45.834 3.580   -2.127 3.224  LEU 2 CD1  polymer 1 1 17  ? ? ? 
PRD_000336 C14 C14 C 0 1 N N N -7.628  28.663 45.454 3.898   -0.336 4.937  LEU 2 CD2  polymer 1 1 18  ? ? ? 
PRD_000336 N2  N2  N 0 1 N N N -8.404  33.194 45.055 2.845   0.438  0.922  GLU 3 N    polymer 1 1 19  ? ? ? 
PRD_000336 C15 C15 C 0 1 N N S -8.851  34.424 44.422 1.906   1.369  0.290  GLU 3 CA   polymer 1 1 20  ? ? ? 
PRD_000336 C16 C16 C 0 1 N N N -9.299  33.985 43.033 0.619   1.393  1.074  GLU 3 C    polymer 1 1 21  ? ? ? 
PRD_000336 O4  O4  O 0 1 N N N -8.991  32.870 42.607 0.498   0.701  2.062  GLU 3 O    polymer 1 1 22  ? ? ? 
PRD_000336 C17 C17 C 0 1 N N N -7.704  35.439 44.331 1.623   0.914  -1.142 GLU 3 CB   polymer 1 1 23  ? ? ? 
PRD_000336 C18 C18 C 0 1 N N N -7.017  35.699 45.667 2.905   1.008  -1.971 GLU 3 CG   polymer 1 1 24  ? ? ? 
PRD_000336 C19 C19 C 0 1 N N N -6.143  36.943 45.658 2.626   0.560  -3.382 GLU 3 CD   polymer 1 1 25  ? ? ? 
PRD_000336 O5  O5  O 0 1 N N N -5.761  37.405 44.563 1.515   0.202  -3.694 GLU 3 OE1  polymer 1 1 26  ? ? ? 
PRD_000336 O6  O6  O 0 1 N N N -5.830  37.453 46.756 3.611   0.559  -4.294 GLU 3 OE2  polymer 1 1 27  ? ? ? 
PRD_000336 N3  N3  N 0 1 N N N -10.038 34.836 42.335 -0.397  2.184  0.677  THR 4 N    polymer 1 1 28  ? ? ? 
PRD_000336 C20 C20 C 0 1 N N S -10.507 34.482 41.003 -1.648  2.207  1.438  THR 4 CA   polymer 1 1 29  ? ? ? 
PRD_000336 C21 C21 C 0 1 N N N -9.844  35.349 39.950 -2.778  2.629  0.535  THR 4 C    polymer 1 1 30  ? ? ? 
PRD_000336 O7  O7  O 0 1 N N N -9.364  36.443 40.256 -2.560  2.886  -0.630 THR 4 O    polymer 1 1 31  ? ? ? 
PRD_000336 C22 C22 C 0 1 N N R -12.035 34.638 40.882 -1.522  3.200  2.596  THR 4 CB   polymer 1 1 32  ? ? ? 
PRD_000336 O8  O8  O 0 1 N N N -12.410 35.980 41.219 -1.372  4.522  2.075  THR 4 OG1  polymer 1 1 33  ? ? ? 
PRD_000336 C23 C23 C 0 1 N N N -12.740 33.661 41.807 -0.299  2.843  3.443  THR 4 CG2  polymer 1 1 34  ? ? ? 
PRD_000336 C24 C24 C 0 1 Y N N -14.229 42.442 38.565 -8.571  -4.671 -0.500 MX5 5 C1   polymer 1 1 35  ? ? ? 
PRD_000336 C25 C25 C 0 1 N N N -14.831 42.531 37.153 -9.763  -4.259 -1.324 MX5 5 C2   polymer 1 1 36  ? ? ? 
PRD_000336 N4  N4  N 0 1 N N N -9.619  34.891 38.739 -4.031  2.723  1.022  MX5 5 N20  polymer 1 1 37  ? ? ? 
PRD_000336 C26 C26 C 0 1 Y N N -13.100 42.267 41.173 -6.399  -5.492 1.018  MX5 5 C4   polymer 1 1 38  ? ? ? 
PRD_000336 C27 C27 C 0 1 Y N N -13.995 43.326 40.859 -7.400  -6.390 0.695  MX5 5 C5   polymer 1 1 39  ? ? ? 
PRD_000336 C28 C28 C 0 1 Y N N -14.559 43.413 39.556 -8.482  -5.980 -0.060 MX5 5 C6   polymer 1 1 40  ? ? ? 
PRD_000336 C29 C29 C 0 1 Y N N -13.323 41.355 38.860 -7.566  -3.771 -0.180 MX5 5 C7   polymer 1 1 41  ? ? ? 
PRD_000336 C30 C30 C 0 1 N N N -12.255 38.031 36.957 -6.949  -0.064 -0.493 MX5 5 C9   polymer 1 1 42  ? ? ? 
PRD_000336 C31 C31 C 0 1 N N N -11.633 36.703 37.507 -5.826  0.756  0.143  MX5 5 C10  polymer 1 1 43  ? ? ? 
PRD_000336 C32 C32 C 0 1 N N N -10.345 36.285 36.803 -5.966  2.201  -0.262 MX5 5 C11  polymer 1 1 44  ? ? ? 
PRD_000336 C33 C33 C 0 1 N N N -12.580 39.052 38.061 -6.808  -1.509 -0.088 MX5 5 C15  polymer 1 1 45  ? ? ? 
PRD_000336 C34 C34 C 0 1 N N N -8.235  35.050 36.667 -5.219  4.519  -0.212 MX5 5 C12  polymer 1 1 46  ? ? ? 
PRD_000336 C35 C35 C 0 1 N N N -7.008  34.992 37.527 -4.551  4.734  -1.545 MX5 5 C13  polymer 1 1 47  ? ? ? 
PRD_000336 C36 C36 C 0 1 N N N -13.158 40.798 36.367 -8.608  -2.075 -1.646 MX5 5 C14  polymer 1 1 48  ? ? ? 
PRD_000336 N5  N5  N 0 1 N N N -9.450  35.444 37.408 -5.082  3.115  0.183  MX5 5 N2   polymer 1 1 49  ? ? ? 
PRD_000336 N6  N6  N 0 1 N N N -13.005 40.369 37.794 -7.630  -2.439 -0.612 MX5 5 N3   polymer 1 1 50  ? ? ? 
PRD_000336 O9  O9  O 0 1 N N N -12.439 38.618 39.203 -5.955  -1.834 0.710  MX5 5 O4   polymer 1 1 51  ? ? ? 
PRD_000336 O10 O10 O 0 1 N N N -10.146 36.722 35.669 -6.876  2.540  -0.989 MX5 5 O6   polymer 1 1 52  ? ? ? 
PRD_000336 O11 O11 O 0 1 N N N -6.203  33.957 37.305 -4.015  3.809  -2.109 MX5 5 O7   polymer 1 1 53  ? ? ? 
PRD_000336 C37 C37 C 0 1 N N N -13.667 42.255 36.155 -9.946  -2.742 -1.280 MX5 5 C19  polymer 1 1 54  ? ? ? 
PRD_000336 O12 O12 O 0 1 N N N -6.748  35.838 38.366 -4.551  5.953  -2.107 MX5 5 O8   polymer 1 1 55  ? ? ? 
PRD_000336 C38 C38 C 0 1 Y N N -12.765 41.293 40.187 -6.478  -4.185 0.579  MX5 5 C24  polymer 1 1 56  ? ? ? 
PRD_000336 H1  H1  H 0 1 N N N -6.236  32.566 51.691 9.589   -2.625 0.789  PHQ 1 H21  polymer 1 1 57  ? ? ? 
PRD_000336 H2  H2  H 0 1 N N N -6.051  30.852 51.186 8.811   -3.024 -0.761 PHQ 1 H22  polymer 1 1 58  ? ? ? 
PRD_000336 H3  H3  H 0 1 N N N -5.084  34.275 50.640 11.654  -1.349 0.852  PHQ 1 H41  polymer 1 1 59  ? ? ? 
PRD_000336 H4  H4  H 0 1 N N N -2.763  34.986 50.074 13.715  -0.724 -0.342 PHQ 1 H51  polymer 1 1 60  ? ? ? 
PRD_000336 H5  H5  H 0 1 N N N -1.025  33.260 49.599 13.814  -0.891 -2.797 PHQ 1 H61  polymer 1 1 61  ? ? ? 
PRD_000336 H6  H6  H 0 1 N N N -1.606  30.835 49.695 11.853  -1.683 -4.057 PHQ 1 H71  polymer 1 1 62  ? ? ? 
PRD_000336 H7  H7  H 0 1 N N N -3.932  30.119 50.260 9.795   -2.316 -2.863 PHQ 1 H81  polymer 1 1 63  ? ? ? 
PRD_000336 H8  H8  H 0 1 N N N -8.529  30.541 48.627 6.729   0.672  0.430  LEU 2 H    polymer 1 1 64  ? ? ? 
PRD_000336 H9  H9  H 0 1 N N N -7.422  31.255 46.243 4.780   -1.428 1.044  LEU 2 HA   polymer 1 1 65  ? ? ? 
PRD_000336 H10 H10 H 0 1 N N N -10.271 30.385 46.803 5.982   -0.956 3.203  LEU 2 HB2  polymer 1 1 66  ? ? ? 
PRD_000336 H11 H11 H 0 1 N N N -9.566  30.508 45.155 5.474   0.745  3.070  LEU 2 HB3  polymer 1 1 67  ? ? ? 
PRD_000336 H12 H12 H 0 1 N N N -8.636  28.623 47.354 3.080   -0.047 2.965  LEU 2 HG   polymer 1 1 68  ? ? ? 
PRD_000336 H13 H13 H 0 0 N N N -9.659  26.888 45.899 4.322   -2.719 3.761  LEU 2 HD11 polymer 1 1 69  ? ? ? 
PRD_000336 H14 H14 H 0 0 N N N -10.880 28.076 46.471 2.585   -2.364 3.600  LEU 2 HD12 polymer 1 1 70  ? ? ? 
PRD_000336 H15 H15 H 0 0 N N N -10.250 28.173 44.791 3.632   -2.358 2.160  LEU 2 HD13 polymer 1 1 71  ? ? ? 
PRD_000336 H16 H16 H 0 0 N N N -7.294  27.617 45.523 4.100   0.724  5.089  LEU 2 HD21 polymer 1 1 72  ? ? ? 
PRD_000336 H17 H17 H 0 0 N N N -7.858  28.905 44.406 2.934   -0.589 5.380  LEU 2 HD22 polymer 1 1 73  ? ? ? 
PRD_000336 H18 H18 H 0 0 N N N -6.830  29.327 45.817 4.682   -0.927 5.410  LEU 2 HD23 polymer 1 1 74  ? ? ? 
PRD_000336 H19 H19 H 0 1 N N N -7.669  32.667 44.629 2.512   -0.293 1.466  GLU 3 H    polymer 1 1 75  ? ? ? 
PRD_000336 H20 H20 H 0 1 N N N -9.698  34.864 44.969 2.341   2.368  0.275  GLU 3 HA   polymer 1 1 76  ? ? ? 
PRD_000336 H21 H21 H 0 1 N N N -6.955  35.056 43.623 1.271   -0.118 -1.133 GLU 3 HB2  polymer 1 1 77  ? ? ? 
PRD_000336 H22 H22 H 0 1 N N N -8.110  36.391 43.957 0.858   1.554  -1.582 GLU 3 HB3  polymer 1 1 78  ? ? ? 
PRD_000336 H23 H23 H 0 1 N N N -7.790  35.820 46.440 3.257   2.040  -1.980 GLU 3 HG2  polymer 1 1 79  ? ? ? 
PRD_000336 H24 H24 H 0 1 N N N -6.387  34.831 45.911 3.670   0.368  -1.531 GLU 3 HG3  polymer 1 1 80  ? ? ? 
PRD_000336 H25 H25 H 0 1 N N N -5.280  38.213 46.607 3.384   0.263  -5.186 GLU 3 HE2  polymer 1 1 81  ? ? ? 
PRD_000336 H26 H26 H 0 1 N N N -10.275 35.726 42.725 -0.300  2.737  -0.114 THR 4 H    polymer 1 1 82  ? ? ? 
PRD_000336 H27 H27 H 0 1 N N N -10.253 33.431 40.798 -1.851  1.212  1.834  THR 4 HA   polymer 1 1 83  ? ? ? 
PRD_000336 H28 H28 H 0 1 N N N -12.327 34.417 39.845 -2.418  3.153  3.214  THR 4 HB   polymer 1 1 84  ? ? ? 
PRD_000336 H29 H29 H 0 1 N N N -13.352 36.074 41.144 -0.592  4.638  1.514  THR 4 HG1  polymer 1 1 85  ? ? ? 
PRD_000336 H30 H30 H 0 0 N N N -13.829 33.784 41.710 0.598   2.891  2.824  THR 4 HG21 polymer 1 1 86  ? ? ? 
PRD_000336 H31 H31 H 0 0 N N N -12.461 32.632 41.535 -0.209  3.551  4.267  THR 4 HG22 polymer 1 1 87  ? ? ? 
PRD_000336 H32 H32 H 0 0 N N N -12.440 33.859 42.847 -0.413  1.835  3.840  THR 4 HG23 polymer 1 1 88  ? ? ? 
PRD_000336 H33 H33 H 0 0 N N N -15.623 41.778 37.030 -9.611  -4.573 -2.357 MX5 5 H2C1 polymer 1 1 89  ? ? ? 
PRD_000336 H34 H34 H 0 0 N N N -15.249 43.534 36.981 -10.657 -4.741 -0.930 MX5 5 H2C2 polymer 1 1 90  ? ? ? 
PRD_000336 H35 H35 H 0 0 N N N -9.544  33.894 38.733 -4.206  2.518  1.954  MX5 5 H202 polymer 1 1 91  ? ? ? 
PRD_000336 H36 H36 H 0 1 N N N -12.672 42.200 42.162 -5.553  -5.814 1.608  MX5 5 H4   polymer 1 1 92  ? ? ? 
PRD_000336 H37 H37 H 0 1 N N N -14.246 44.063 41.608 -7.339  -7.411 1.039  MX5 5 H5   polymer 1 1 93  ? ? ? 
PRD_000336 H38 H38 H 0 1 N N N -15.239 44.217 39.316 -9.262  -6.685 -0.308 MX5 5 H6   polymer 1 1 94  ? ? ? 
PRD_000336 H39 H39 H 0 0 N N N -11.540 38.488 36.258 -7.913  0.316  -0.155 MX5 5 H9C1 polymer 1 1 95  ? ? ? 
PRD_000336 H40 H40 H 0 0 N N N -13.185 37.786 36.423 -6.887  0.016  -1.579 MX5 5 H9C2 polymer 1 1 96  ? ? ? 
PRD_000336 H41 H41 H 0 0 N N N -11.414 36.840 38.576 -5.887  0.676  1.229  MX5 5 H101 polymer 1 1 97  ? ? ? 
PRD_000336 H42 H42 H 0 0 N N N -12.372 35.898 37.384 -4.861  0.376  -0.195 MX5 5 H102 polymer 1 1 98  ? ? ? 
PRD_000336 H43 H43 H 0 0 N N N -8.064  35.781 35.863 -4.747  5.155  0.538  MX5 5 H121 polymer 1 1 99  ? ? ? 
PRD_000336 H44 H44 H 0 0 N N N -8.401  34.055 36.228 -6.276  4.773  -0.290 MX5 5 H122 polymer 1 1 100 ? ? ? 
PRD_000336 H45 H45 H 0 0 N N N -12.176 40.708 35.879 -8.731  -0.992 -1.672 MX5 5 H141 polymer 1 1 101 ? ? ? 
PRD_000336 H46 H46 H 0 0 N N N -13.872 40.116 35.883 -8.268  -2.432 -2.618 MX5 5 H142 polymer 1 1 102 ? ? ? 
PRD_000336 H47 H47 H 0 0 N N N -14.029 42.374 35.123 -10.708 -2.445 -2.000 MX5 5 H191 polymer 1 1 103 ? ? ? 
PRD_000336 H48 H48 H 0 0 N N N -12.846 42.964 36.339 -10.250 -2.440 -0.278 MX5 5 H192 polymer 1 1 104 ? ? ? 
PRD_000336 H49 H49 H 0 1 N N N -5.925  35.623 38.789 -4.110  6.042  -2.963 MX5 5 H8   polymer 1 1 105 ? ? ? 
PRD_000336 H50 H50 H 0 1 N N N -12.082 40.496 40.439 -5.697  -3.483 0.830  MX5 5 H24  polymer 1 1 106 ? ? ? 
# 
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_000336 C1  O1  DOUB N N 1   
PRD_000336 C1  O2  SING N N 2   
PRD_000336 O2  C2  SING N N 3   
PRD_000336 C2  C3  SING N N 4   
PRD_000336 C2  H1  SING N N 5   
PRD_000336 C2  H2  SING N N 6   
PRD_000336 C3  C4  DOUB Y N 7   
PRD_000336 C3  C8  SING Y N 8   
PRD_000336 C4  C5  SING Y N 9   
PRD_000336 C4  H3  SING N N 10  
PRD_000336 C5  C6  DOUB Y N 11  
PRD_000336 C5  H4  SING N N 12  
PRD_000336 C6  C7  SING Y N 13  
PRD_000336 C6  H5  SING N N 14  
PRD_000336 C7  C8  DOUB Y N 15  
PRD_000336 C7  H6  SING N N 16  
PRD_000336 C8  H7  SING N N 17  
PRD_000336 N1  C9  SING N N 18  
PRD_000336 N1  H8  SING N N 19  
PRD_000336 C9  C10 SING N N 20  
PRD_000336 C9  C11 SING N N 21  
PRD_000336 C9  H9  SING N N 22  
PRD_000336 C10 O3  DOUB N N 23  
PRD_000336 C11 C12 SING N N 24  
PRD_000336 C11 H10 SING N N 25  
PRD_000336 C11 H11 SING N N 26  
PRD_000336 C12 C13 SING N N 27  
PRD_000336 C12 C14 SING N N 28  
PRD_000336 C12 H12 SING N N 29  
PRD_000336 C13 H13 SING N N 30  
PRD_000336 C13 H14 SING N N 31  
PRD_000336 C13 H15 SING N N 32  
PRD_000336 C14 H16 SING N N 33  
PRD_000336 C14 H17 SING N N 34  
PRD_000336 C14 H18 SING N N 35  
PRD_000336 N2  C15 SING N N 36  
PRD_000336 N2  H19 SING N N 37  
PRD_000336 C15 C16 SING N N 38  
PRD_000336 C15 C17 SING N N 39  
PRD_000336 C15 H20 SING N N 40  
PRD_000336 C16 O4  DOUB N N 41  
PRD_000336 C17 C18 SING N N 42  
PRD_000336 C17 H21 SING N N 43  
PRD_000336 C17 H22 SING N N 44  
PRD_000336 C18 C19 SING N N 45  
PRD_000336 C18 H23 SING N N 46  
PRD_000336 C18 H24 SING N N 47  
PRD_000336 C19 O5  DOUB N N 48  
PRD_000336 C19 O6  SING N N 49  
PRD_000336 O6  H25 SING N N 50  
PRD_000336 N3  C20 SING N N 51  
PRD_000336 N3  H26 SING N N 52  
PRD_000336 C20 C21 SING N N 53  
PRD_000336 C20 C22 SING N N 54  
PRD_000336 C20 H27 SING N N 55  
PRD_000336 C21 O7  DOUB N N 56  
PRD_000336 C22 O8  SING N N 57  
PRD_000336 C22 C23 SING N N 58  
PRD_000336 C22 H28 SING N N 59  
PRD_000336 O8  H29 SING N N 60  
PRD_000336 C23 H30 SING N N 61  
PRD_000336 C23 H31 SING N N 62  
PRD_000336 C23 H32 SING N N 63  
PRD_000336 C24 C25 SING N N 64  
PRD_000336 C24 C28 DOUB Y N 65  
PRD_000336 C24 C29 SING Y N 66  
PRD_000336 C25 C37 SING N N 67  
PRD_000336 C25 H33 SING N N 68  
PRD_000336 C25 H34 SING N N 69  
PRD_000336 N4  N5  SING N N 70  
PRD_000336 N4  H35 SING N N 71  
PRD_000336 C26 C27 DOUB Y N 72  
PRD_000336 C26 C38 SING Y N 73  
PRD_000336 C26 H36 SING N N 74  
PRD_000336 C27 C28 SING Y N 75  
PRD_000336 C27 H37 SING N N 76  
PRD_000336 C28 H38 SING N N 77  
PRD_000336 C29 N6  SING N N 78  
PRD_000336 C29 C38 DOUB Y N 79  
PRD_000336 C30 C31 SING N N 80  
PRD_000336 C30 C33 SING N N 81  
PRD_000336 C30 H39 SING N N 82  
PRD_000336 C30 H40 SING N N 83  
PRD_000336 C31 C32 SING N N 84  
PRD_000336 C31 H41 SING N N 85  
PRD_000336 C31 H42 SING N N 86  
PRD_000336 C32 N5  SING N N 87  
PRD_000336 C32 O10 DOUB N N 88  
PRD_000336 C33 N6  SING N N 89  
PRD_000336 C33 O9  DOUB N N 90  
PRD_000336 C34 C35 SING N N 91  
PRD_000336 C34 N5  SING N N 92  
PRD_000336 C34 H43 SING N N 93  
PRD_000336 C34 H44 SING N N 94  
PRD_000336 C35 O11 DOUB N N 95  
PRD_000336 C35 O12 SING N N 96  
PRD_000336 C36 N6  SING N N 97  
PRD_000336 C36 C37 SING N N 98  
PRD_000336 C36 H45 SING N N 99  
PRD_000336 C36 H46 SING N N 100 
PRD_000336 C37 H47 SING N N 101 
PRD_000336 C37 H48 SING N N 102 
PRD_000336 O12 H49 SING N N 103 
PRD_000336 C38 H50 SING N N 104 
PRD_000336 C1  N1  SING N N 105 
PRD_000336 C21 N4  SING N N 106 
PRD_000336 C10 N2  SING N N 107 
PRD_000336 C16 N3  SING N N 108 
# 
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_000336 SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NN(C(=O)CCC(=O)N3c2ccccc2CCC3)CC(=O)O)C(O)C)CCC(=O)O)CC(C)C"                                                                                                                                                                                                       
PRD_000336 InChI            InChI                1.03  "InChI=1S/C38H50N6O12/c1-23(2)20-28(40-38(55)56-22-25-10-5-4-6-11-25)36(53)39-27(15-18-32(48)49)35(52)41-34(24(3)45)37(54)42-44(21-33(50)51)31(47)17-16-30(46)43-19-9-13-26-12-7-8-14-29(26)43/h4-8,10-12,14,23-24,27-28,34,45H,9,13,15-22H2,1-3H3,(H,39,53)(H,40,55)(H,41,52)(H,42,54)(H,48,49)(H,50,51)" 
PRD_000336 InChIKey         InChI                1.03  FRKMBEAEOZPCDQ-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                
PRD_000336 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N2CCCc3ccccc23"                                                                                                                                                                                    
PRD_000336 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)O)C(=O)NN(CC(O)=O)C(=O)CCC(=O)N2CCCc3ccccc23"                                                                                                                                                                                           
PRD_000336 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NN(CC(=O)O)C(=O)CCC(=O)N1CCCc2c1cccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)O"                                                                                                                                                                                      
PRD_000336 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NN(CC(=O)O)C(=O)CCC(=O)N1CCCc2c1cccc2)NC(=O)OCc3ccccc3"                                                                                                                                                                                                       
# 
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_000336 "SYSTEMATIC NAME" ACDLabs              12.01 "(5S,8R,11S)-8-(2-carboxyethyl)-14-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]-11-[(1R)-1-hydroxyethyl]-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name)"                                    
PRD_000336 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-[[(2S,3R)-1-[2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxidanylidene-butanoyl]-2-(2-hydroxy-2-oxoethyl)hydrazinyl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxidanylidene-pentanoic acid" 
# 
