data_PRDCC_001073
# 
_chem_comp.id                                    PRD_001073 
_chem_comp.name                                  "Thiocillin GE2270 analogue NVP-LDK733" 
_chem_comp.formula                               "C55 H64 N13 O11 S6" 
_chem_comp.formula_weight                        1275.567 
_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_001073 C1  C1  C 0 1 N N S 52.545 13.768 30.073 ? ? ? SER 1  CA   polymer 1 1 1   ? ? ? 
PRD_001073 C2  C2  C 0 1 N N N 52.721 12.411 30.667 ? ? ? SER 1  C    polymer 1 1 2   ? ? ? 
PRD_001073 C3  C3  C 0 1 N N N 53.324 14.857 30.563 ? ? ? SER 1  CB   polymer 1 1 3   ? ? ? 
PRD_001073 N1  N1  N 0 1 N N N 52.784 11.234 29.981 ? ? ? BB9 2  N    polymer 1 1 4   ? ? ? 
PRD_001073 C4  C4  C 0 1 N N N 52.941 10.053 30.827 ? ? ? BB9 2  CA   polymer 1 1 5   ? ? ? 
PRD_001073 C5  C5  C 0 1 N N N 53.013 8.653  30.269 ? ? ? BB9 2  C    polymer 1 1 6   ? ? ? 
PRD_001073 O1  O1  O 0 1 N N N 53.441 7.700  30.943 ? ? ? BB9 2  O    polymer 1 1 7   ? ? ? 
PRD_001073 C6  C6  C 0 1 N N N 52.993 10.378 32.121 ? ? ? BB9 2  CB   polymer 1 1 8   ? ? ? 
PRD_001073 S1  S1  S 0 1 N N N 52.850 12.111 32.368 ? ? ? BB9 2  SG   polymer 1 1 9   ? ? ? 
PRD_001073 N2  N2  N 0 1 N N N 52.563 8.555  29.038 ? ? ? MEN 3  N    polymer 1 1 10  ? ? ? 
PRD_001073 C7  C7  C 0 1 N N S 52.377 7.337  28.271 ? ? ? MEN 3  CA   polymer 1 1 11  ? ? ? 
PRD_001073 C8  C8  C 0 1 N N N 53.638 6.991  27.447 ? ? ? MEN 3  C    polymer 1 1 12  ? ? ? 
PRD_001073 C9  C9  C 0 1 N N N 51.130 7.360  27.338 ? ? ? MEN 3  CB   polymer 1 1 13  ? ? ? 
PRD_001073 C10 C10 C 0 1 N N N 51.140 8.408  26.221 ? ? ? MEN 3  CG   polymer 1 1 14  ? ? ? 
PRD_001073 O2  O2  O 0 1 N N N 52.066 9.212  26.068 ? ? ? MEN 3  OD1  polymer 1 1 15  ? ? ? 
PRD_001073 N3  N3  N 0 1 N N N 50.041 8.321  25.442 ? ? ? MEN 3  ND2  polymer 1 1 16  ? ? ? 
PRD_001073 C11 C11 C 0 1 N N N 49.845 9.208  24.296 ? ? ? MEN 3  CE2  polymer 1 1 17  ? ? ? 
PRD_001073 N4  N4  N 0 1 N N N 53.678 5.964  26.593 ? ? ? BB6 4  N    polymer 1 1 18  ? ? ? 
PRD_001073 C12 C12 C 0 1 N N N 54.948 5.823  25.870 ? ? ? BB6 4  CA   polymer 1 1 19  ? ? ? 
PRD_001073 C13 C13 C 0 1 N N N 55.072 4.715  24.862 ? ? ? BB6 4  C    polymer 1 1 20  ? ? ? 
PRD_001073 O3  O3  O 0 1 N N N 56.077 4.544  24.186 ? ? ? BB6 4  O    polymer 1 1 21  ? ? ? 
PRD_001073 C14 C14 C 0 1 N N N 55.849 6.771  26.227 ? ? ? BB6 4  CB   polymer 1 1 22  ? ? ? 
PRD_001073 S2  S2  S 0 1 N N N 55.165 7.848  27.439 ? ? ? BB6 4  SG   polymer 1 1 23  ? ? ? 
PRD_001073 C15 C15 C 0 1 N N N 57.265 6.983  25.722 ? ? ? BB6 4  CD   polymer 1 1 24  ? ? ? 
PRD_001073 N5  N5  N 0 1 N N N 54.005 3.938  24.761 ? ? ? VAL 5  N    polymer 1 1 25  ? ? ? 
PRD_001073 C16 C16 C 0 1 N N S 53.803 2.854  23.811 ? ? ? VAL 5  CA   polymer 1 1 26  ? ? ? 
PRD_001073 C17 C17 C 0 1 N N N 52.311 2.865  23.488 ? ? ? VAL 5  C    polymer 1 1 27  ? ? ? 
PRD_001073 C18 C18 C 0 1 N N N 54.245 1.465  24.406 ? ? ? VAL 5  CB   polymer 1 1 28  ? ? ? 
PRD_001073 C19 C19 C 0 1 N N N 54.010 0.323  23.406 ? ? ? VAL 5  CG1  polymer 1 1 29  ? ? ? 
PRD_001073 C20 C20 C 0 1 N N N 55.732 1.407  24.787 ? ? ? VAL 5  CG2  polymer 1 1 30  ? ? ? 
PRD_001073 N6  N6  N 0 1 N N N 51.355 3.129  24.357 ? ? ? BB7 6  N    polymer 1 1 31  ? ? ? 
PRD_001073 C21 C21 C 0 1 N N N 50.007 3.053  23.793 ? ? ? BB7 6  CA   polymer 1 1 32  ? ? ? 
PRD_001073 C22 C22 C 0 1 N N N 48.847 3.327  24.692 ? ? ? BB7 6  C    polymer 1 1 33  ? ? ? 
PRD_001073 O4  O4  O 0 1 N N N 47.691 3.273  24.260 ? ? ? BB7 6  O    polymer 1 1 34  ? ? ? 
PRD_001073 C23 C23 C 0 1 N N N 50.011 2.715  22.474 ? ? ? BB7 6  CB   polymer 1 1 35  ? ? ? 
PRD_001073 S3  S3  S 0 1 N N N 51.655 2.506  21.907 ? ? ? BB7 6  SG   polymer 1 1 36  ? ? ? 
PRD_001073 C24 C24 C 0 1 N N N 48.855 2.515  21.490 ? ? ? BB7 6  CB1  polymer 1 1 37  ? ? ? 
PRD_001073 O5  O5  O 0 1 N N N 48.000 3.649  21.380 ? ? ? BB7 6  OB2  polymer 1 1 38  ? ? ? 
PRD_001073 C25 C25 C 0 1 N N N 47.621 4.025  20.066 ? ? ? BB7 6  CB3  polymer 1 1 39  ? ? ? 
PRD_001073 N7  N7  N 0 1 N N N 49.161 3.654  25.972 ? ? ? GLY 7  N    polymer 1 1 40  ? ? ? 
PRD_001073 C26 C26 C 0 1 N N N 48.108 3.979  26.913 ? ? ? GLY 7  CA   polymer 1 1 41  ? ? ? 
PRD_001073 C27 C27 C 0 1 N N N 47.802 5.493  26.829 ? ? ? GLY 7  C    polymer 1 1 42  ? ? ? 
PRD_001073 O6  O6  O 0 1 N N N 48.404 6.230  26.065 ? ? ? GLY 7  O    polymer 1 1 43  ? ? ? 
PRD_001073 N8  N8  N 0 1 N N N 46.821 5.890  27.648 ? ? ? BB8 8  N    polymer 1 1 44  ? ? ? 
PRD_001073 C28 C28 C 0 1 N N S 46.365 7.267  27.805 ? ? ? BB8 8  CA   polymer 1 1 45  ? ? ? 
PRD_001073 C29 C29 C 0 1 N N N 47.375 8.157  28.543 ? ? ? BB8 8  C    polymer 1 1 46  ? ? ? 
PRD_001073 C30 C30 C 0 1 N N S 45.088 7.266  28.680 ? ? ? BB8 8  CB   polymer 1 1 47  ? ? ? 
PRD_001073 O7  O7  O 0 1 N N N 44.624 8.568  28.919 ? ? ? BB8 8  OB   polymer 1 1 48  ? ? ? 
PRD_001073 C31 C31 C 0 1 Y N N 43.974 6.474  27.979 ? ? ? BB8 8  CG   polymer 1 1 49  ? ? ? 
PRD_001073 C32 C32 C 0 1 Y N N 43.692 6.710  26.588 ? ? ? BB8 8  CD1  polymer 1 1 50  ? ? ? 
PRD_001073 C33 C33 C 0 1 Y N N 42.675 5.986  25.896 ? ? ? BB8 8  CE1  polymer 1 1 51  ? ? ? 
PRD_001073 C34 C34 C 0 1 Y N N 41.913 5.012  26.588 ? ? ? BB8 8  CZ   polymer 1 1 52  ? ? ? 
PRD_001073 C35 C35 C 0 1 Y N N 42.170 4.767  27.974 ? ? ? BB8 8  CE2  polymer 1 1 53  ? ? ? 
PRD_001073 C36 C36 C 0 1 Y N N 43.201 5.498  28.662 ? ? ? BB8 8  CD2  polymer 1 1 54  ? ? ? 
PRD_001073 N9  N9  N 0 1 N N N 47.928 9.210  27.996 ? ? ? BB9 9  N    polymer 1 1 55  ? ? ? 
PRD_001073 C37 C37 C 0 1 N N N 48.800 9.921  28.898 ? ? ? BB9 9  CA   polymer 1 1 56  ? ? ? 
PRD_001073 C38 C38 C 0 1 N N N 49.474 11.110 28.440 ? ? ? BB9 9  C    polymer 1 1 57  ? ? ? 
PRD_001073 C39 C39 C 0 1 N N N 48.889 9.386  30.108 ? ? ? BB9 9  CB   polymer 1 1 58  ? ? ? 
PRD_001073 S4  S4  S 0 1 N N N 47.903 7.952  30.225 ? ? ? BB9 9  SG   polymer 1 1 59  ? ? ? 
PRD_001073 N10 N10 N 0 1 N N N 50.240 11.899 29.175 ? ? ? BB9 10 N    polymer 1 1 60  ? ? ? 
PRD_001073 C40 C40 C 0 1 N N N 50.769 13.048 28.445 ? ? ? BB9 10 CA   polymer 1 1 61  ? ? ? 
PRD_001073 C41 C41 C 0 1 N N N 51.630 14.056 29.026 ? ? ? BB9 10 C    polymer 1 1 62  ? ? ? 
PRD_001073 C42 C42 C 0 1 N N N 50.361 13.075 27.165 ? ? ? BB9 10 CB   polymer 1 1 63  ? ? ? 
PRD_001073 S5  S5  S 0 1 N N N 49.328 11.723 26.789 ? ? ? BB9 10 SG   polymer 1 1 64  ? ? ? 
PRD_001073 N11 N11 N 0 1 N N N 51.496 15.286 28.500 ? ? ? MH6 11 N    polymer 1 1 65  ? ? ? 
PRD_001073 C43 C43 C 0 1 N N N 52.226 16.313 28.940 ? ? ? MH6 11 CA   polymer 1 1 66  ? ? ? 
PRD_001073 C44 C44 C 0 1 N N N 52.011 17.593 28.247 ? ? ? MH6 11 C    polymer 1 1 67  ? ? ? 
PRD_001073 C45 C45 C 0 1 N N N 53.171 16.154 29.993 ? ? ? MH6 11 CB   polymer 1 1 68  ? ? ? 
PRD_001073 N12 N12 N 0 1 N N N 52.801 18.676 28.376 ? ? ? 9BB 12 N    polymer 1 1 69  ? ? ? 
PRD_001073 O8  O8  O 0 1 N N N 52.963 21.909 25.479 ? ? ? 9BB 12 O    polymer 1 1 70  ? ? ? 
PRD_001073 O9  O9  O 0 1 N N N 56.352 28.922 27.897 ? ? ? 9BB 12 O9   polymer 1 1 71  ? ? ? 
PRD_001073 C46 C46 C 0 1 N N N 52.420 19.818 27.538 ? ? ? 9BB 12 CA   polymer 1 1 72  ? ? ? 
PRD_001073 C47 C47 C 0 1 N N N 51.335 19.547 26.795 ? ? ? 9BB 12 CB   polymer 1 1 73  ? ? ? 
PRD_001073 S6  S6  S 0 1 N N N 50.730 17.930 27.066 ? ? ? 9BB 12 SG   polymer 1 1 74  ? ? ? 
PRD_001073 O10 O10 O 0 1 N N N 56.012 28.804 25.653 ? ? ? 9BB 12 O10  polymer 1 1 75  ? ? ? 
PRD_001073 O11 O11 O 0 1 N N N 54.178 22.979 27.013 ? ? ? 9BB 12 OXT  polymer 1 1 76  ? ? ? 
PRD_001073 N13 N13 N 0 1 N N N 53.214 21.078 27.601 ? ? ? 9BB 12 N13  polymer 1 1 77  ? ? ? 
PRD_001073 C48 C48 C 0 1 N N N 53.409 21.981 26.598 ? ? ? 9BB 12 C    polymer 1 1 78  ? ? ? 
PRD_001073 C49 C49 C 0 1 N N N 54.565 24.097 26.252 ? ? ? 9BB 12 C49  polymer 1 1 79  ? ? ? 
PRD_001073 C50 C50 C 0 1 N N N 53.553 25.226 26.592 ? ? ? 9BB 12 C50  polymer 1 1 80  ? ? ? 
PRD_001073 C51 C51 C 0 1 N N N 54.090 26.644 26.344 ? ? ? 9BB 12 C51  polymer 1 1 81  ? ? ? 
PRD_001073 C52 C52 C 0 1 N N N 55.471 26.858 27.018 ? ? ? 9BB 12 C52  polymer 1 1 82  ? ? ? 
PRD_001073 C53 C53 C 0 1 N N N 56.491 25.839 26.464 ? ? ? 9BB 12 C53  polymer 1 1 83  ? ? ? 
PRD_001073 C54 C54 C 0 1 N N N 56.024 24.391 26.702 ? ? ? 9BB 12 C54  polymer 1 1 84  ? ? ? 
PRD_001073 C55 C55 C 0 1 N N N 55.967 28.297 26.749 ? ? ? 9BB 12 C55  polymer 1 1 85  ? ? ? 
PRD_001073 H1  H1  H 0 1 N N N 53.325 13.544 29.330 ? ? ? SER 1  HA   polymer 1 1 86  ? ? ? 
PRD_001073 H2  H2  H 0 1 N N N 53.098 14.952 31.635 ? ? ? SER 1  HB2  polymer 1 1 87  ? ? ? 
PRD_001073 H3  H3  H 0 1 N N N 54.380 14.576 30.434 ? ? ? SER 1  HB3  polymer 1 1 88  ? ? ? 
PRD_001073 H4  H4  H 0 1 N N N 53.563 11.277 29.356 ? ? ? BB9 2  H    polymer 1 1 89  ? ? ? 
PRD_001073 H5  H5  H 0 1 N N N 53.109 9.661  32.920 ? ? ? BB9 2  HB   polymer 1 1 90  ? ? ? 
PRD_001073 H6  H6  H 0 1 N N N 52.323 9.411  28.581 ? ? ? MEN 3  H    polymer 1 1 91  ? ? ? 
PRD_001073 H7  H7  H 0 1 N N N 52.225 6.510  28.981 ? ? ? MEN 3  HA   polymer 1 1 92  ? ? ? 
PRD_001073 H8  H8  H 0 1 N N N 51.044 6.369  26.868 ? ? ? MEN 3  HB2  polymer 1 1 93  ? ? ? 
PRD_001073 H9  H9  H 0 1 N N N 50.245 7.546  27.965 ? ? ? MEN 3  HB3  polymer 1 1 94  ? ? ? 
PRD_001073 H10 H10 H 0 1 N N N 49.345 7.635  25.653 ? ? ? MEN 3  HD2  polymer 1 1 95  ? ? ? 
PRD_001073 H11 H11 H 0 0 N N N 48.891 8.967  23.804 ? ? ? MEN 3  HE21 polymer 1 1 96  ? ? ? 
PRD_001073 H12 H12 H 0 0 N N N 49.827 10.253 24.640 ? ? ? MEN 3  HE22 polymer 1 1 97  ? ? ? 
PRD_001073 H13 H13 H 0 0 N N N 50.670 9.072  23.582 ? ? ? MEN 3  HE23 polymer 1 1 98  ? ? ? 
PRD_001073 H14 H14 H 0 1 N N N 52.948 6.088  25.921 ? ? ? BB6 4  H2   polymer 1 1 99  ? ? ? 
PRD_001073 H15 H15 H 0 0 N N N 57.708 7.855  26.226 ? ? ? BB6 4  HD1C polymer 1 1 100 ? ? ? 
PRD_001073 H16 H16 H 0 0 N N N 57.869 6.089  25.938 ? ? ? BB6 4  HD2C polymer 1 1 101 ? ? ? 
PRD_001073 H17 H17 H 0 0 N N N 57.245 7.158  24.636 ? ? ? BB6 4  HD3C polymer 1 1 102 ? ? ? 
PRD_001073 H18 H18 H 0 1 N N N 53.260 4.114  25.405 ? ? ? VAL 5  H    polymer 1 1 103 ? ? ? 
PRD_001073 H19 H19 H 0 1 N N N 54.376 3.042  22.891 ? ? ? VAL 5  HA   polymer 1 1 104 ? ? ? 
PRD_001073 H20 H20 H 0 1 N N N 53.644 1.272  25.307 ? ? ? VAL 5  HB   polymer 1 1 105 ? ? ? 
PRD_001073 H21 H21 H 0 0 N N N 54.329 -0.629 23.854 ? ? ? VAL 5  HG11 polymer 1 1 106 ? ? ? 
PRD_001073 H22 H22 H 0 0 N N N 52.940 0.270  23.155 ? ? ? VAL 5  HG12 polymer 1 1 107 ? ? ? 
PRD_001073 H23 H23 H 0 0 N N N 54.592 0.511  22.492 ? ? ? VAL 5  HG13 polymer 1 1 108 ? ? ? 
PRD_001073 H24 H24 H 0 0 N N N 55.968 0.413  25.194 ? ? ? VAL 5  HG21 polymer 1 1 109 ? ? ? 
PRD_001073 H25 H25 H 0 0 N N N 56.347 1.594  23.894 ? ? ? VAL 5  HG22 polymer 1 1 110 ? ? ? 
PRD_001073 H26 H26 H 0 0 N N N 55.946 2.174  25.546 ? ? ? VAL 5  HG23 polymer 1 1 111 ? ? ? 
PRD_001073 H27 H27 H 0 1 N N N 51.497 4.053  24.711 ? ? ? BB7 6  H2   polymer 1 1 112 ? ? ? 
PRD_001073 H28 H28 H 0 1 N N N 49.276 2.299  20.497 ? ? ? BB7 6  H11  polymer 1 1 113 ? ? ? 
PRD_001073 H29 H29 H 0 1 N N N 48.254 1.658  21.828 ? ? ? BB7 6  H12  polymer 1 1 114 ? ? ? 
PRD_001073 H30 H30 H 0 1 N N N 46.966 4.907  20.111 ? ? ? BB7 6  H31  polymer 1 1 115 ? ? ? 
PRD_001073 H31 H31 H 0 1 N N N 48.520 4.266  19.480 ? ? ? BB7 6  H32  polymer 1 1 116 ? ? ? 
PRD_001073 H32 H32 H 0 1 N N N 47.083 3.193  19.587 ? ? ? BB7 6  H33  polymer 1 1 117 ? ? ? 
PRD_001073 H33 H33 H 0 1 N N N 50.117 3.671  26.265 ? ? ? GLY 7  H    polymer 1 1 118 ? ? ? 
PRD_001073 H34 H34 H 0 1 N N N 47.202 3.406  26.664 ? ? ? GLY 7  HA2  polymer 1 1 119 ? ? ? 
PRD_001073 H35 H35 H 0 1 N N N 48.434 3.725  27.932 ? ? ? GLY 7  HA3  polymer 1 1 120 ? ? ? 
PRD_001073 H36 H36 H 0 1 N N N 46.365 5.188  28.195 ? ? ? BB8 8  H2   polymer 1 1 121 ? ? ? 
PRD_001073 H37 H37 H 0 1 N N N 46.134 7.710  26.825 ? ? ? BB8 8  HA   polymer 1 1 122 ? ? ? 
PRD_001073 H38 H38 H 0 1 N N N 45.323 6.766  29.631 ? ? ? BB8 8  HB   polymer 1 1 123 ? ? ? 
PRD_001073 H39 H39 H 0 1 N N N 43.842 8.532  29.457 ? ? ? BB8 8  HC   polymer 1 1 124 ? ? ? 
PRD_001073 H40 H40 H 0 1 N N N 44.264 7.454  26.054 ? ? ? BB8 8  HD1  polymer 1 1 125 ? ? ? 
PRD_001073 H41 H41 H 0 1 N N N 43.389 5.303  29.707 ? ? ? BB8 8  HD2  polymer 1 1 126 ? ? ? 
PRD_001073 H42 H42 H 0 1 N N N 42.487 6.180  24.850 ? ? ? BB8 8  HE1  polymer 1 1 127 ? ? ? 
PRD_001073 H43 H43 H 0 1 N N N 41.143 4.458  26.072 ? ? ? BB8 8  HZ   polymer 1 1 128 ? ? ? 
PRD_001073 H44 H44 H 0 1 N N N 41.587 4.030  28.506 ? ? ? BB8 8  HE2  polymer 1 1 129 ? ? ? 
PRD_001073 H45 H45 H 0 1 N N N 47.204 9.831  27.697 ? ? ? BB9 9  H    polymer 1 1 130 ? ? ? 
PRD_001073 H46 H46 H 0 1 N N N 49.490 9.784  30.912 ? ? ? BB9 9  HB   polymer 1 1 131 ? ? ? 
PRD_001073 H47 H47 H 0 1 N N N 51.010 11.361 29.518 ? ? ? BB9 10 H    polymer 1 1 132 ? ? ? 
PRD_001073 H48 H48 H 0 1 N N N 50.639 13.841 26.456 ? ? ? BB9 10 HB   polymer 1 1 133 ? ? ? 
PRD_001073 H49 H49 H 0 1 N N N 54.153 16.457 29.600 ? ? ? MH6 11 HB2  polymer 1 1 134 ? ? ? 
PRD_001073 H50 H50 H 0 1 N N N 52.875 16.835 30.804 ? ? ? MH6 11 HB3  polymer 1 1 135 ? ? ? 
PRD_001073 H51 H51 H 0 1 N N N 53.735 18.411 28.135 ? ? ? 9BB 12 H    polymer 1 1 136 ? ? ? 
PRD_001073 H52 H52 H 0 1 N N N 56.653 29.800 27.694 ? ? ? 9BB 12 HO9  polymer 1 1 137 ? ? ? 
PRD_001073 H53 H53 H 0 1 N N N 50.887 20.249 26.108 ? ? ? 9BB 12 HB   polymer 1 1 138 ? ? ? 
PRD_001073 H54 H54 H 0 0 N N N 53.652 21.284 28.476 ? ? ? 9BB 12 HN13 polymer 1 1 139 ? ? ? 
PRD_001073 H55 H55 H 0 1 N N N 54.543 23.888 25.172 ? ? ? 9BB 12 H49  polymer 1 1 140 ? ? ? 
PRD_001073 H56 H56 H 0 1 N N N 52.655 25.083 25.973 ? ? ? 9BB 12 H50  polymer 1 1 141 ? ? ? 
PRD_001073 H57 H57 H 0 0 N N N 53.283 25.140 27.655 ? ? ? 9BB 12 H50A polymer 1 1 142 ? ? ? 
PRD_001073 H58 H58 H 0 1 N N N 54.193 26.802 25.260 ? ? ? 9BB 12 H51  polymer 1 1 143 ? ? ? 
PRD_001073 H59 H59 H 0 0 N N N 53.376 27.373 26.754 ? ? ? 9BB 12 H51A polymer 1 1 144 ? ? ? 
PRD_001073 H60 H60 H 0 1 N N N 55.367 26.710 28.103 ? ? ? 9BB 12 H52  polymer 1 1 145 ? ? ? 
PRD_001073 H61 H61 H 0 1 N N N 56.610 26.004 25.383 ? ? ? 9BB 12 H53  polymer 1 1 146 ? ? ? 
PRD_001073 H62 H62 H 0 0 N N N 57.458 25.991 26.967 ? ? ? 9BB 12 H53A polymer 1 1 147 ? ? ? 
PRD_001073 H63 H63 H 0 1 N N N 56.100 24.179 27.779 ? ? ? 9BB 12 H54  polymer 1 1 148 ? ? ? 
PRD_001073 H64 H64 H 0 0 N N N 56.696 23.719 26.148 ? ? ? 9BB 12 H54A polymer 1 1 149 ? ? ? 
# 
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_001073 C1  C2  SING N N 1   
PRD_001073 C1  C3  SING N N 2   
PRD_001073 C1  H1  SING N N 3   
PRD_001073 C3  H2  SING N N 4   
PRD_001073 C3  H3  SING N N 5   
PRD_001073 N1  C4  SING N N 6   
PRD_001073 C4  C5  SING N N 7   
PRD_001073 C4  C6  DOUB N N 8   
PRD_001073 C5  O1  DOUB N N 9   
PRD_001073 C6  S1  SING N N 10  
PRD_001073 N1  H4  SING N N 11  
PRD_001073 C6  H5  SING N N 12  
PRD_001073 N2  C7  SING N N 13  
PRD_001073 N2  H6  SING N N 14  
PRD_001073 C7  C8  SING N N 15  
PRD_001073 C7  C9  SING N N 16  
PRD_001073 C7  H7  SING N N 17  
PRD_001073 C9  C10 SING N N 18  
PRD_001073 C9  H8  SING N N 19  
PRD_001073 C9  H9  SING N N 20  
PRD_001073 C10 O2  DOUB N N 21  
PRD_001073 C10 N3  SING N N 22  
PRD_001073 N3  C11 SING N N 23  
PRD_001073 N3  H10 SING N N 24  
PRD_001073 C11 H11 SING N N 25  
PRD_001073 C11 H12 SING N N 26  
PRD_001073 C11 H13 SING N N 27  
PRD_001073 N4  C12 SING N N 28  
PRD_001073 C12 C13 SING N N 29  
PRD_001073 C12 C14 DOUB N N 30  
PRD_001073 C13 O3  DOUB N N 31  
PRD_001073 C14 S2  SING N N 32  
PRD_001073 C14 C15 SING N N 33  
PRD_001073 N4  H14 SING N N 34  
PRD_001073 C15 H15 SING N N 35  
PRD_001073 C15 H16 SING N N 36  
PRD_001073 C15 H17 SING N N 37  
PRD_001073 N5  C16 SING N N 38  
PRD_001073 N5  H18 SING N N 39  
PRD_001073 C16 C17 SING N N 40  
PRD_001073 C16 C18 SING N N 41  
PRD_001073 C16 H19 SING N N 42  
PRD_001073 C18 C19 SING N N 43  
PRD_001073 C18 C20 SING N N 44  
PRD_001073 C18 H20 SING N N 45  
PRD_001073 C19 H21 SING N N 46  
PRD_001073 C19 H22 SING N N 47  
PRD_001073 C19 H23 SING N N 48  
PRD_001073 C20 H24 SING N N 49  
PRD_001073 C20 H25 SING N N 50  
PRD_001073 C20 H26 SING N N 51  
PRD_001073 N6  C21 SING N N 52  
PRD_001073 C21 C22 SING N N 53  
PRD_001073 C21 C23 DOUB N N 54  
PRD_001073 C22 O4  DOUB N N 55  
PRD_001073 C23 S3  SING N N 56  
PRD_001073 C23 C24 SING N N 57  
PRD_001073 C24 O5  SING N N 58  
PRD_001073 O5  C25 SING N N 59  
PRD_001073 N6  H27 SING N N 60  
PRD_001073 C24 H28 SING N N 61  
PRD_001073 C24 H29 SING N N 62  
PRD_001073 C25 H30 SING N N 63  
PRD_001073 C25 H31 SING N N 64  
PRD_001073 C25 H32 SING N N 65  
PRD_001073 N7  C26 SING N N 66  
PRD_001073 N7  H33 SING N N 67  
PRD_001073 C26 C27 SING N N 68  
PRD_001073 C26 H34 SING N N 69  
PRD_001073 C26 H35 SING N N 70  
PRD_001073 C27 O6  DOUB N N 71  
PRD_001073 N8  C28 SING N N 72  
PRD_001073 C28 C29 SING N N 73  
PRD_001073 C28 C30 SING N N 74  
PRD_001073 C30 O7  SING N N 75  
PRD_001073 C30 C31 SING N N 76  
PRD_001073 C31 C32 SING Y N 77  
PRD_001073 C31 C36 DOUB Y N 78  
PRD_001073 C32 C33 DOUB Y N 79  
PRD_001073 C33 C34 SING Y N 80  
PRD_001073 C34 C35 DOUB Y N 81  
PRD_001073 C35 C36 SING Y N 82  
PRD_001073 N8  H36 SING N N 83  
PRD_001073 C28 H37 SING N N 84  
PRD_001073 C30 H38 SING N N 85  
PRD_001073 O7  H39 SING N N 86  
PRD_001073 C32 H40 SING N N 87  
PRD_001073 C36 H41 SING N N 88  
PRD_001073 C33 H42 SING N N 89  
PRD_001073 C34 H43 SING N N 90  
PRD_001073 C35 H44 SING N N 91  
PRD_001073 N9  C37 SING N N 92  
PRD_001073 C37 C38 SING N N 93  
PRD_001073 C37 C39 DOUB N N 94  
PRD_001073 C39 S4  SING N N 95  
PRD_001073 N9  H45 SING N N 96  
PRD_001073 C39 H46 SING N N 97  
PRD_001073 N10 C40 SING N N 98  
PRD_001073 C40 C41 SING N N 99  
PRD_001073 C40 C42 DOUB N N 100 
PRD_001073 C42 S5  SING N N 101 
PRD_001073 N10 H47 SING N N 102 
PRD_001073 C42 H48 SING N N 103 
PRD_001073 N11 C43 DOUB N N 104 
PRD_001073 C43 C44 SING N N 105 
PRD_001073 C43 C45 SING N N 106 
PRD_001073 C45 H49 SING N N 107 
PRD_001073 C45 H50 SING N N 108 
PRD_001073 N12 H51 SING N N 109 
PRD_001073 O8  C48 DOUB N N 110 
PRD_001073 C46 N12 SING N N 111 
PRD_001073 C46 N13 SING N N 112 
PRD_001073 C47 C46 DOUB N E 113 
PRD_001073 C47 S6  SING N N 114 
PRD_001073 O10 C55 DOUB N N 115 
PRD_001073 O11 C49 SING N N 116 
PRD_001073 C48 O11 SING N N 117 
PRD_001073 C48 N13 SING N N 118 
PRD_001073 C49 C54 SING N N 119 
PRD_001073 C50 C49 SING N N 120 
PRD_001073 C50 C51 SING N N 121 
PRD_001073 C51 C52 SING N N 122 
PRD_001073 C52 C55 SING N N 123 
PRD_001073 C52 C53 SING N N 124 
PRD_001073 C54 C53 SING N N 125 
PRD_001073 C55 O9  SING N N 126 
PRD_001073 O9  H52 SING N N 127 
PRD_001073 C47 H53 SING N N 128 
PRD_001073 N13 H54 SING N N 129 
PRD_001073 C49 H55 SING N N 130 
PRD_001073 C50 H56 SING N N 131 
PRD_001073 C50 H57 SING N N 132 
PRD_001073 C51 H58 SING N N 133 
PRD_001073 C51 H59 SING N N 134 
PRD_001073 C52 H60 SING N N 135 
PRD_001073 C53 H61 SING N N 136 
PRD_001073 C53 H62 SING N N 137 
PRD_001073 C54 H63 SING N N 138 
PRD_001073 C54 H64 SING N N 139 
PRD_001073 C1  C41 SING N N 140 
PRD_001073 C2  N1  SING N N 141 
PRD_001073 C2  S1  SING N N 142 
PRD_001073 C3  C45 SING N N 143 
PRD_001073 C5  N2  SING N N 144 
PRD_001073 C8  N4  SING N N 145 
PRD_001073 C8  S2  SING N N 146 
PRD_001073 C13 N5  SING N N 147 
PRD_001073 C17 N6  SING N N 148 
PRD_001073 C17 S3  SING N N 149 
PRD_001073 C22 N7  SING N N 150 
PRD_001073 C27 N8  SING N N 151 
PRD_001073 C29 N9  SING N N 152 
PRD_001073 C29 S4  SING N N 153 
PRD_001073 C38 S5  SING N N 154 
PRD_001073 C38 N10 SING N N 155 
PRD_001073 C41 N11 SING N N 156 
PRD_001073 C44 S6  SING N N 157 
PRD_001073 C44 N12 SING N N 158 
# 
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_001073 SMILES           ACDLabs              12.01 "O=C(O)C%10CCC(OC(=O)NC=1NC(SC=1)C8=NC7C=2NC(SC=2)C=3NC(SC=3)C(NC(=O)CNC(=O)C4=C(SC(N4)C(NC(=O)C5=C(SC(N5)C(NC(=O)C=6NC(SC=6)C7CC8)CC(=O)NC)C)C(C)C)COC)C(O)c9ccccc9)CC%10"                                                                                                                                                                                                                                                                         
PRD_001073 InChI            InChI                1.03  "InChI=1S/C55H71N13O11S6/c1-24(2)39-53-68-42(35(85-53)19-78-5)46(73)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)52-62-34(22-82-52)50-60-32(20-81-50)41-29(15-16-30(58-41)49-63-36(23-83-49)64-55(77)79-28-13-11-27(12-14-28)54(75)76)48-61-33(21-80-48)45(72)59-31(17-37(69)56-4)51-67-40(25(3)84-51)47(74)66-39/h6-10,20-24,27-29,31,39,41,43-44,48-53,60-63,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,73)(H,59,72)(H,64,77)(H,65,70)(H,66,74)(H,75,76)" 
PRD_001073 InChIKey         InChI                1.03  DCJKZCJKYCWHDS-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                         
PRD_001073 SMILES_CANONICAL CACTVS               3.370 "CNC(=O)C[C@@H]1NC(=O)C2=CS[C](N2)[C@H]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[C@@H](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[C@@H](NC(=O)C7=C(C)S[C]1N7)C(C)C)[C@@H](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[C@H]%10CC[C@@H](CC%10)C(O)=O"                                                                                                                                                                                                                                
PRD_001073 SMILES           CACTVS               3.370 "CNC(=O)C[CH]1NC(=O)C2=CS[C](N2)[CH]3CCC(=N[C]3C4=CS[C](N4)C5=CS[C](N5)[CH](NC(=O)CNC(=O)C6=C(COC)S[C](N6)[CH](NC(=O)C7=C(C)S[C]1N7)C(C)C)[CH](O)c8ccccc8)[C]9NC(=CS9)NC(=O)O[CH]%10CC[CH](CC%10)C(O)=O"                                                                                                                                                                                                                                            
PRD_001073 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C2C(=O)N[C@H]([C]3NC(=C(S3)COC)C(=O)NCC(=O)N[C@H]([C]4NC(=CS4)[C]5NC(=CS5)[C]6[C@H](CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)N[C@H]([C](N2)S1)CC(=O)NC)[C@H](c1ccccc1)O)C(C)C"                                                                                                                                                                                                                                             
PRD_001073 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C2C(=O)NC([C]3NC(=C(S3)COC)C(=O)NCC(=O)NC([C]4NC(=CS4)[C]5NC(=CS5)[C]6C(CCC(=N6)[C]7NC(=CS7)NC(=O)OC8CCC(CC8)C(=O)O)[C]9NC(=CS9)C(=O)NC([C](N2)S1)CC(=O)NC)C(c1ccccc1)O)C(C)C"                                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001073 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "trans-4-[({(2S)-2-[(2R,6S,11S,12R,18R,19S,25R,26R,35S,36S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),4,7,14,21,28-hexaen-8-yl]-2,3-dihydro-1,3-thiazol-4-yl}carbamoyl)oxy]cyclohexanecarboxylic acid (non-preferred name)" 
# 
