data_PRDCC_001074
# 
_chem_comp.id                                    PRD_001074 
_chem_comp.name                                  "Thiocillin GE2270 analogue NVP-LDI028" 
_chem_comp.formula                               "C55 H64 N13 O10 S6" 
_chem_comp.formula_weight                        1259.568 
_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_001074 C1  C1  C 0 1 N N S -22.599 11.579 8.067  ? ? ? SER 1  CA   polymer 1 1 1   ? ? ? 
PRD_001074 C2  C2  C 0 1 N N N -21.856 12.645 7.397  ? ? ? SER 1  C    polymer 1 1 2   ? ? ? 
PRD_001074 C3  C3  C 0 1 N N N -23.978 11.776 8.268  ? ? ? SER 1  CB   polymer 1 1 3   ? ? ? 
PRD_001074 N1  N1  N 0 1 N N N -20.936 12.423 6.421  ? ? ? BB9 2  N    polymer 1 1 4   ? ? ? 
PRD_001074 C4  C4  C 0 1 N N N -20.307 13.632 5.945  ? ? ? BB9 2  CA   polymer 1 1 5   ? ? ? 
PRD_001074 C5  C5  C 0 1 N N N -19.204 13.626 4.956  ? ? ? BB9 2  C    polymer 1 1 6   ? ? ? 
PRD_001074 O1  O1  O 0 1 N N N -18.743 14.700 4.602  ? ? ? BB9 2  O    polymer 1 1 7   ? ? ? 
PRD_001074 C6  C6  C 0 1 N N N -20.794 14.747 6.523  ? ? ? BB9 2  CB   polymer 1 1 8   ? ? ? 
PRD_001074 S1  S1  S 0 1 N N N -22.038 14.379 7.703  ? ? ? BB9 2  SG   polymer 1 1 9   ? ? ? 
PRD_001074 N2  N2  N 0 1 N N N -18.784 12.428 4.488  ? ? ? MEN 3  N    polymer 1 1 10  ? ? ? 
PRD_001074 C7  C7  C 0 1 N N S -17.630 12.356 3.575  ? ? ? MEN 3  CA   polymer 1 1 11  ? ? ? 
PRD_001074 C8  C8  C 0 1 N N N -17.941 12.403 2.093  ? ? ? MEN 3  C    polymer 1 1 12  ? ? ? 
PRD_001074 C9  C9  C 0 1 N N N -16.705 11.177 3.970  ? ? ? MEN 3  CB   polymer 1 1 13  ? ? ? 
PRD_001074 C10 C10 C 0 1 N N N -17.414 9.829  4.109  ? ? ? MEN 3  CG   polymer 1 1 14  ? ? ? 
PRD_001074 O2  O2  O 0 1 N N N -18.642 9.722  4.052  ? ? ? MEN 3  OD1  polymer 1 1 15  ? ? ? 
PRD_001074 N3  N3  N 0 1 N N N -16.555 8.794  4.310  ? ? ? MEN 3  ND2  polymer 1 1 16  ? ? ? 
PRD_001074 C11 C11 C 0 1 N N N -17.119 7.452  4.476  ? ? ? MEN 3  CE2  polymer 1 1 17  ? ? ? 
PRD_001074 N4  N4  N 0 1 N N N -16.970 12.411 1.186  ? ? ? BB6 4  N    polymer 1 1 18  ? ? ? 
PRD_001074 C12 C12 C 0 1 N N N -17.453 12.192 -0.182 ? ? ? BB6 4  CA   polymer 1 1 19  ? ? ? 
PRD_001074 C13 C13 C 0 1 N N N -16.483 12.086 -1.302 ? ? ? BB6 4  C    polymer 1 1 20  ? ? ? 
PRD_001074 O3  O3  O 0 1 N N N -16.866 11.937 -2.451 ? ? ? BB6 4  O    polymer 1 1 21  ? ? ? 
PRD_001074 C14 C14 C 0 1 N N N -18.806 12.083 -0.226 ? ? ? BB6 4  CB   polymer 1 1 22  ? ? ? 
PRD_001074 S2  S2  S 0 1 N N N -19.522 12.263 1.369  ? ? ? BB6 4  SG   polymer 1 1 23  ? ? ? 
PRD_001074 C15 C15 C 0 1 N N N -19.695 11.869 -1.433 ? ? ? BB6 4  CD   polymer 1 1 24  ? ? ? 
PRD_001074 N5  N5  N 0 1 N N N -15.200 12.311 -0.942 ? ? ? VAL 5  N    polymer 1 1 25  ? ? ? 
PRD_001074 C16 C16 C 0 1 N N S -14.053 12.185 -1.842 ? ? ? VAL 5  CA   polymer 1 1 26  ? ? ? 
PRD_001074 C17 C17 C 0 1 N N N -12.993 11.284 -1.212 ? ? ? VAL 5  C    polymer 1 1 27  ? ? ? 
PRD_001074 C18 C18 C 0 1 N N N -13.476 13.576 -2.208 ? ? ? VAL 5  CB   polymer 1 1 28  ? ? ? 
PRD_001074 C19 C19 C 0 1 N N N -13.124 14.408 -0.963 ? ? ? VAL 5  CG1  polymer 1 1 29  ? ? ? 
PRD_001074 C20 C20 C 0 1 N N N -12.295 13.455 -3.178 ? ? ? VAL 5  CG2  polymer 1 1 30  ? ? ? 
PRD_001074 N6  N6  N 0 1 N N N -12.738 11.319 0.100  ? ? ? BB7 6  N    polymer 1 1 31  ? ? ? 
PRD_001074 C21 C21 C 0 1 N N N -12.076 10.115 0.613  ? ? ? BB7 6  CA   polymer 1 1 32  ? ? ? 
PRD_001074 C22 C22 C 0 1 N N N -11.772 9.979  2.072  ? ? ? BB7 6  C    polymer 1 1 33  ? ? ? 
PRD_001074 O4  O4  O 0 1 N N N -11.287 8.939  2.516  ? ? ? BB7 6  O    polymer 1 1 34  ? ? ? 
PRD_001074 C23 C23 C 0 1 N N N -11.763 9.262  -0.405 ? ? ? BB7 6  CB   polymer 1 1 35  ? ? ? 
PRD_001074 S3  S3  S 0 1 N N N -12.262 9.891  -1.971 ? ? ? BB7 6  SG   polymer 1 1 36  ? ? ? 
PRD_001074 C24 C24 C 0 1 N N N -11.052 7.926  -0.323 ? ? ? BB7 6  CB1  polymer 1 1 37  ? ? ? 
PRD_001074 O5  O5  O 0 1 N N N -11.235 7.192  -1.535 ? ? ? BB7 6  OB2  polymer 1 1 38  ? ? ? 
PRD_001074 C25 C25 C 0 1 N N N -12.497 6.524  -1.587 ? ? ? BB7 6  CB3  polymer 1 1 39  ? ? ? 
PRD_001074 N7  N7  N 0 1 N N N -12.055 11.055 2.841  ? ? ? GLY 7  N    polymer 1 1 40  ? ? ? 
PRD_001074 C26 C26 C 0 1 N N N -11.764 11.048 4.273  ? ? ? GLY 7  CA   polymer 1 1 41  ? ? ? 
PRD_001074 C27 C27 C 0 1 N N N -12.864 10.547 5.197  ? ? ? GLY 7  C    polymer 1 1 42  ? ? ? 
PRD_001074 O6  O6  O 0 1 N N N -13.849 9.953  4.796  ? ? ? GLY 7  O    polymer 1 1 43  ? ? ? 
PRD_001074 N8  N8  N 0 1 N N N -12.574 10.802 6.484  ? ? ? BB8 8  N    polymer 1 1 44  ? ? ? 
PRD_001074 C28 C28 C 0 1 N N S -13.455 10.442 7.583  ? ? ? BB8 8  CA   polymer 1 1 45  ? ? ? 
PRD_001074 C29 C29 C 0 1 N N N -14.794 11.124 7.551  ? ? ? BB8 8  C    polymer 1 1 46  ? ? ? 
PRD_001074 C30 C30 C 0 1 N N S -12.785 10.810 8.892  ? ? ? BB8 8  CB   polymer 1 1 47  ? ? ? 
PRD_001074 O7  O7  O 0 1 N N N -13.579 10.494 9.895  ? ? ? BB8 8  OB   polymer 1 1 48  ? ? ? 
PRD_001074 C31 C31 C 0 1 Y N N -11.504 10.101 8.973  ? ? ? BB8 8  CG   polymer 1 1 49  ? ? ? 
PRD_001074 C32 C32 C 0 1 Y N N -11.471 8.684  8.813  ? ? ? BB8 8  CD1  polymer 1 1 50  ? ? ? 
PRD_001074 C33 C33 C 0 1 Y N N -10.243 8.003  8.873  ? ? ? BB8 8  CE1  polymer 1 1 51  ? ? ? 
PRD_001074 C34 C34 C 0 1 Y N N -9.053  8.750  9.040  ? ? ? BB8 8  CZ   polymer 1 1 52  ? ? ? 
PRD_001074 C35 C35 C 0 1 Y N N -9.069  10.167 9.158  ? ? ? BB8 8  CE2  polymer 1 1 53  ? ? ? 
PRD_001074 C36 C36 C 0 1 Y N N -10.309 10.848 9.116  ? ? ? BB8 8  CD2  polymer 1 1 54  ? ? ? 
PRD_001074 N9  N9  N 0 1 N N N -15.859 10.373 7.477  ? ? ? BB9 9  N    polymer 1 1 55  ? ? ? 
PRD_001074 C37 C37 C 0 1 N N N -17.062 11.096 7.823  ? ? ? BB9 9  CA   polymer 1 1 56  ? ? ? 
PRD_001074 C38 C38 C 0 1 N N N -18.334 10.416 7.848  ? ? ? BB9 9  C    polymer 1 1 57  ? ? ? 
PRD_001074 C39 C39 C 0 1 N N N -16.874 12.407 8.059  ? ? ? BB9 9  CB   polymer 1 1 58  ? ? ? 
PRD_001074 S4  S4  S 0 1 N N N -15.189 12.819 7.817  ? ? ? BB9 9  SG   polymer 1 1 59  ? ? ? 
PRD_001074 N10 N10 N 0 1 N N N -19.504 10.960 8.187  ? ? ? BB9 10 N    polymer 1 1 60  ? ? ? 
PRD_001074 C40 C40 C 0 1 N N N -20.622 10.004 8.168  ? ? ? BB9 10 CA   polymer 1 1 61  ? ? ? 
PRD_001074 C41 C41 C 0 1 N N N -22.035 10.328 8.412  ? ? ? BB9 10 C    polymer 1 1 62  ? ? ? 
PRD_001074 C42 C42 C 0 1 N N N -20.229 8.760  7.827  ? ? ? BB9 10 CB   polymer 1 1 63  ? ? ? 
PRD_001074 S5  S5  S 0 1 N N N -18.516 8.691  7.490  ? ? ? BB9 10 SG   polymer 1 1 64  ? ? ? 
PRD_001074 N11 N11 N 0 1 N N N -22.794 9.328  8.901  ? ? ? MH6 11 N    polymer 1 1 65  ? ? ? 
PRD_001074 C43 C43 C 0 1 N N N -24.110 9.519  9.111  ? ? ? MH6 11 CA   polymer 1 1 66  ? ? ? 
PRD_001074 C44 C44 C 0 1 N N N -24.877 8.415  9.663  ? ? ? MH6 11 C    polymer 1 1 67  ? ? ? 
PRD_001074 C45 C45 C 0 1 N N N -24.748 10.743 8.812  ? ? ? MH6 11 CB   polymer 1 1 68  ? ? ? 
PRD_001074 N12 N12 N 0 1 N N N -26.194 8.470  9.919  ? ? ? 8BB 12 N    polymer 1 1 69  ? ? ? 
PRD_001074 N13 N13 N 0 1 N N N -28.190 7.147  10.805 ? ? ? 8BB 12 N1   polymer 1 1 70  ? ? ? 
PRD_001074 C46 C46 C 0 1 N N N -26.747 7.233  10.458 ? ? ? 8BB 12 CA   polymer 1 1 71  ? ? ? 
PRD_001074 C47 C47 C 0 1 N N N -25.809 6.273  10.581 ? ? ? 8BB 12 CB   polymer 1 1 72  ? ? ? 
PRD_001074 S6  S6  S 0 1 N N N -24.217 6.844  10.112 ? ? ? 8BB 12 SG   polymer 1 1 73  ? ? ? 
PRD_001074 C48 C48 C 0 1 N N N -28.774 6.013  11.277 ? ? ? 8BB 12 C    polymer 1 1 74  ? ? ? 
PRD_001074 O8  O8  O 0 1 N N N -28.180 4.982  11.575 ? ? ? 8BB 12 O    polymer 1 1 75  ? ? ? 
PRD_001074 C49 C49 C 0 1 N N N -31.786 7.513  13.223 ? ? ? 8BB 12 C90  polymer 1 1 76  ? ? ? 
PRD_001074 C50 C50 C 0 1 N N N -32.604 7.974  12.004 ? ? ? 8BB 12 C91  polymer 1 1 77  ? ? ? 
PRD_001074 C51 C51 C 0 1 N N N -32.523 6.958  10.834 ? ? ? 8BB 12 C92  polymer 1 1 78  ? ? ? 
PRD_001074 C52 C52 C 0 1 N N N -31.057 6.695  10.443 ? ? ? 8BB 12 C93  polymer 1 1 79  ? ? ? 
PRD_001074 C53 C53 C 0 1 N N N -30.231 6.246  11.664 ? ? ? 8BB 12 C94  polymer 1 1 80  ? ? ? 
PRD_001074 C54 C54 C 0 1 N N N -30.327 7.250  12.831 ? ? ? 8BB 12 C95  polymer 1 1 81  ? ? ? 
PRD_001074 C55 C55 C 0 1 N N N -34.052 8.241  12.417 ? ? ? 8BB 12 C96  polymer 1 1 82  ? ? ? 
PRD_001074 O9  O9  O 0 1 N N N -34.259 9.016  13.306 ? ? ? 8BB 12 O97  polymer 1 1 83  ? ? ? 
PRD_001074 O10 O10 O 0 1 N N N -34.962 7.698  11.809 ? ? ? 8BB 12 O98  polymer 1 1 84  ? ? ? 
PRD_001074 H1  H1  H 0 1 N N N -22.363 11.995 9.058  ? ? ? SER 1  HA   polymer 1 1 85  ? ? ? 
PRD_001074 H2  H2  H 0 1 N N N -24.083 12.641 8.939  ? ? ? SER 1  HB2  polymer 1 1 86  ? ? ? 
PRD_001074 H3  H3  H 0 1 N N N -24.413 12.017 7.287  ? ? ? SER 1  HB3  polymer 1 1 87  ? ? ? 
PRD_001074 H4  H4  H 0 1 N N N -21.392 11.977 5.650  ? ? ? BB9 2  H    polymer 1 1 88  ? ? ? 
PRD_001074 H5  H5  H 0 1 N N N -20.459 15.746 6.288  ? ? ? BB9 2  HB   polymer 1 1 89  ? ? ? 
PRD_001074 H6  H6  H 0 1 N N N -19.257 11.591 4.762  ? ? ? MEN 3  H    polymer 1 1 90  ? ? ? 
PRD_001074 H7  H7  H 0 1 N N N -17.036 13.260 3.775  ? ? ? MEN 3  HA   polymer 1 1 91  ? ? ? 
PRD_001074 H8  H8  H 0 1 N N N -15.928 11.078 3.198  ? ? ? MEN 3  HB2  polymer 1 1 92  ? ? ? 
PRD_001074 H9  H9  H 0 1 N N N -16.235 11.418 4.935  ? ? ? MEN 3  HB3  polymer 1 1 93  ? ? ? 
PRD_001074 H10 H10 H 0 1 N N N -15.567 8.945  4.344  ? ? ? MEN 3  HD2  polymer 1 1 94  ? ? ? 
PRD_001074 H11 H11 H 0 0 N N N -16.305 6.728  4.629  ? ? ? MEN 3  HE21 polymer 1 1 95  ? ? ? 
PRD_001074 H12 H12 H 0 0 N N N -17.788 7.441  5.349  ? ? ? MEN 3  HE22 polymer 1 1 96  ? ? ? 
PRD_001074 H13 H13 H 0 0 N N N -17.688 7.179  3.575  ? ? ? MEN 3  HE23 polymer 1 1 97  ? ? ? 
PRD_001074 H14 H14 H 0 1 N N N -16.318 11.687 1.412  ? ? ? BB6 4  H2   polymer 1 1 98  ? ? ? 
PRD_001074 H15 H15 H 0 0 N N N -20.748 11.855 -1.116 ? ? ? BB6 4  HD1C polymer 1 1 99  ? ? ? 
PRD_001074 H16 H16 H 0 0 N N N -19.540 12.687 -2.152 ? ? ? BB6 4  HD2C polymer 1 1 100 ? ? ? 
PRD_001074 H17 H17 H 0 0 N N N -19.443 10.910 -1.908 ? ? ? BB6 4  HD3C polymer 1 1 101 ? ? ? 
PRD_001074 H18 H18 H 0 1 N N N -15.022 12.582 0.004  ? ? ? VAL 5  H    polymer 1 1 102 ? ? ? 
PRD_001074 H19 H19 H 0 1 N N N -14.389 11.709 -2.775 ? ? ? VAL 5  HA   polymer 1 1 103 ? ? ? 
PRD_001074 H20 H20 H 0 1 N N N -14.272 14.119 -2.739 ? ? ? VAL 5  HB   polymer 1 1 104 ? ? ? 
PRD_001074 H21 H21 H 0 0 N N N -12.720 15.382 -1.275 ? ? ? VAL 5  HG11 polymer 1 1 105 ? ? ? 
PRD_001074 H22 H22 H 0 0 N N N -14.029 14.563 -0.358 ? ? ? VAL 5  HG12 polymer 1 1 106 ? ? ? 
PRD_001074 H23 H23 H 0 0 N N N -12.371 13.873 -0.366 ? ? ? VAL 5  HG13 polymer 1 1 107 ? ? ? 
PRD_001074 H24 H24 H 0 0 N N N -11.911 14.458 -3.416 ? ? ? VAL 5  HG21 polymer 1 1 108 ? ? ? 
PRD_001074 H25 H25 H 0 0 N N N -11.497 12.858 -2.712 ? ? ? VAL 5  HG22 polymer 1 1 109 ? ? ? 
PRD_001074 H26 H26 H 0 0 N N N -12.629 12.962 -4.103 ? ? ? VAL 5  HG23 polymer 1 1 110 ? ? ? 
PRD_001074 H27 H27 H 0 1 N N N -13.605 11.432 0.586  ? ? ? BB7 6  H2   polymer 1 1 111 ? ? ? 
PRD_001074 H28 H28 H 0 1 N N N -9.977  8.096  -0.160 ? ? ? BB7 6  H11  polymer 1 1 112 ? ? ? 
PRD_001074 H29 H29 H 0 1 N N N -11.463 7.347  0.517  ? ? ? BB7 6  H12  polymer 1 1 113 ? ? ? 
PRD_001074 H30 H30 H 0 1 N N N -12.584 5.977  -2.537 ? ? ? BB7 6  H31  polymer 1 1 114 ? ? ? 
PRD_001074 H31 H31 H 0 1 N N N -12.572 5.816  -0.748 ? ? ? BB7 6  H32  polymer 1 1 115 ? ? ? 
PRD_001074 H32 H32 H 0 1 N N N -13.307 7.265  -1.515 ? ? ? BB7 6  H33  polymer 1 1 116 ? ? ? 
PRD_001074 H33 H33 H 0 1 N N N -12.468 11.865 2.425  ? ? ? GLY 7  H    polymer 1 1 117 ? ? ? 
PRD_001074 H34 H34 H 0 1 N N N -10.882 10.409 4.430  ? ? ? GLY 7  HA2  polymer 1 1 118 ? ? ? 
PRD_001074 H35 H35 H 0 1 N N N -11.526 12.080 4.569  ? ? ? GLY 7  HA3  polymer 1 1 119 ? ? ? 
PRD_001074 H36 H36 H 0 1 N N N -11.711 11.261 6.696  ? ? ? BB8 8  H2   polymer 1 1 120 ? ? ? 
PRD_001074 H37 H37 H 0 1 N N N -13.618 9.354  7.572  ? ? ? BB8 8  HA   polymer 1 1 121 ? ? ? 
PRD_001074 H38 H38 H 0 1 N N N -12.586 11.892 8.878  ? ? ? BB8 8  HB   polymer 1 1 122 ? ? ? 
PRD_001074 H39 H39 H 0 1 N N N -13.160 10.724 10.716 ? ? ? BB8 8  HC   polymer 1 1 123 ? ? ? 
PRD_001074 H40 H40 H 0 1 N N N -12.387 8.136  8.646  ? ? ? BB8 8  HD1  polymer 1 1 124 ? ? ? 
PRD_001074 H41 H41 H 0 1 N N N -10.344 11.925 9.192  ? ? ? BB8 8  HD2  polymer 1 1 125 ? ? ? 
PRD_001074 H42 H42 H 0 1 N N N -10.208 6.927  8.793  ? ? ? BB8 8  HE1  polymer 1 1 126 ? ? ? 
PRD_001074 H43 H43 H 0 1 N N N -8.107  8.230  9.079  ? ? ? BB8 8  HZ   polymer 1 1 127 ? ? ? 
PRD_001074 H44 H44 H 0 1 N N N -8.147  10.716 9.278  ? ? ? BB8 8  HE2  polymer 1 1 128 ? ? ? 
PRD_001074 H45 H45 H 0 1 N N N -15.754 9.603  8.106  ? ? ? BB9 9  H    polymer 1 1 129 ? ? ? 
PRD_001074 H46 H46 H 0 1 N N N -17.647 13.102 8.354  ? ? ? BB9 9  HB   polymer 1 1 130 ? ? ? 
PRD_001074 H47 H47 H 0 1 N N N -19.708 11.699 7.544  ? ? ? BB9 10 H    polymer 1 1 131 ? ? ? 
PRD_001074 H48 H48 H 0 1 N N N -20.892 7.910  7.769  ? ? ? BB9 10 HB   polymer 1 1 132 ? ? ? 
PRD_001074 H49 H49 H 0 1 N N N -25.553 10.524 8.095  ? ? ? MH6 11 HB2  polymer 1 1 133 ? ? ? 
PRD_001074 H50 H50 H 0 1 N N N -25.184 11.120 9.749  ? ? ? MH6 11 HB3  polymer 1 1 134 ? ? ? 
PRD_001074 H51 H51 H 0 1 N N N -26.671 8.682  9.066  ? ? ? 8BB 12 H    polymer 1 1 135 ? ? ? 
PRD_001074 H52 H52 H 0 1 N N N -28.758 7.961  10.686 ? ? ? 8BB 12 HN1  polymer 1 1 136 ? ? ? 
PRD_001074 H53 H53 H 0 1 N N N -26.013 5.271  10.927 ? ? ? 8BB 12 HB   polymer 1 1 137 ? ? ? 
PRD_001074 H54 H54 H 0 1 N N N -32.225 6.587  13.623 ? ? ? 8BB 12 H90  polymer 1 1 138 ? ? ? 
PRD_001074 H55 H55 H 0 0 N N N -31.817 8.296  13.995 ? ? ? 8BB 12 H90A polymer 1 1 139 ? ? ? 
PRD_001074 H56 H56 H 0 1 N N N -32.174 8.923  11.651 ? ? ? 8BB 12 H91  polymer 1 1 140 ? ? ? 
PRD_001074 H57 H57 H 0 1 N N N -32.989 6.011  11.145 ? ? ? 8BB 12 H92  polymer 1 1 141 ? ? ? 
PRD_001074 H58 H58 H 0 0 N N N -33.061 7.364  9.965  ? ? ? 8BB 12 H92A polymer 1 1 142 ? ? ? 
PRD_001074 H59 H59 H 0 1 N N N -31.025 5.906  9.677  ? ? ? 8BB 12 H93  polymer 1 1 143 ? ? ? 
PRD_001074 H60 H60 H 0 0 N N N -30.622 7.619  10.035 ? ? ? 8BB 12 H93A polymer 1 1 144 ? ? ? 
PRD_001074 H61 H61 H 0 1 N N N -30.645 5.288  12.013 ? ? ? 8BB 12 H94  polymer 1 1 145 ? ? ? 
PRD_001074 H62 H62 H 0 1 N N N -29.862 8.199  12.526 ? ? ? 8BB 12 H95  polymer 1 1 146 ? ? ? 
PRD_001074 H63 H63 H 0 0 N N N -29.791 6.841  13.700 ? ? ? 8BB 12 H95A polymer 1 1 147 ? ? ? 
PRD_001074 H64 H64 H 0 0 N N N -35.796 7.992  12.157 ? ? ? 8BB 12 HO98 polymer 1 1 148 ? ? ? 
# 
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_001074 C1  C2  SING N N 1   
PRD_001074 C1  C3  SING N N 2   
PRD_001074 C1  H1  SING N N 3   
PRD_001074 C3  H2  SING N N 4   
PRD_001074 C3  H3  SING N N 5   
PRD_001074 N1  C4  SING N N 6   
PRD_001074 C4  C5  SING N N 7   
PRD_001074 C4  C6  DOUB N N 8   
PRD_001074 C5  O1  DOUB N N 9   
PRD_001074 C6  S1  SING N N 10  
PRD_001074 N1  H4  SING N N 11  
PRD_001074 C6  H5  SING N N 12  
PRD_001074 N2  C7  SING N N 13  
PRD_001074 N2  H6  SING N N 14  
PRD_001074 C7  C8  SING N N 15  
PRD_001074 C7  C9  SING N N 16  
PRD_001074 C7  H7  SING N N 17  
PRD_001074 C9  C10 SING N N 18  
PRD_001074 C9  H8  SING N N 19  
PRD_001074 C9  H9  SING N N 20  
PRD_001074 C10 O2  DOUB N N 21  
PRD_001074 C10 N3  SING N N 22  
PRD_001074 N3  C11 SING N N 23  
PRD_001074 N3  H10 SING N N 24  
PRD_001074 C11 H11 SING N N 25  
PRD_001074 C11 H12 SING N N 26  
PRD_001074 C11 H13 SING N N 27  
PRD_001074 N4  C12 SING N N 28  
PRD_001074 C12 C13 SING N N 29  
PRD_001074 C12 C14 DOUB N N 30  
PRD_001074 C13 O3  DOUB N N 31  
PRD_001074 C14 S2  SING N N 32  
PRD_001074 C14 C15 SING N N 33  
PRD_001074 N4  H14 SING N N 34  
PRD_001074 C15 H15 SING N N 35  
PRD_001074 C15 H16 SING N N 36  
PRD_001074 C15 H17 SING N N 37  
PRD_001074 N5  C16 SING N N 38  
PRD_001074 N5  H18 SING N N 39  
PRD_001074 C16 C17 SING N N 40  
PRD_001074 C16 C18 SING N N 41  
PRD_001074 C16 H19 SING N N 42  
PRD_001074 C18 C19 SING N N 43  
PRD_001074 C18 C20 SING N N 44  
PRD_001074 C18 H20 SING N N 45  
PRD_001074 C19 H21 SING N N 46  
PRD_001074 C19 H22 SING N N 47  
PRD_001074 C19 H23 SING N N 48  
PRD_001074 C20 H24 SING N N 49  
PRD_001074 C20 H25 SING N N 50  
PRD_001074 C20 H26 SING N N 51  
PRD_001074 N6  C21 SING N N 52  
PRD_001074 C21 C22 SING N N 53  
PRD_001074 C21 C23 DOUB N N 54  
PRD_001074 C22 O4  DOUB N N 55  
PRD_001074 C23 S3  SING N N 56  
PRD_001074 C23 C24 SING N N 57  
PRD_001074 C24 O5  SING N N 58  
PRD_001074 O5  C25 SING N N 59  
PRD_001074 N6  H27 SING N N 60  
PRD_001074 C24 H28 SING N N 61  
PRD_001074 C24 H29 SING N N 62  
PRD_001074 C25 H30 SING N N 63  
PRD_001074 C25 H31 SING N N 64  
PRD_001074 C25 H32 SING N N 65  
PRD_001074 N7  C26 SING N N 66  
PRD_001074 N7  H33 SING N N 67  
PRD_001074 C26 C27 SING N N 68  
PRD_001074 C26 H34 SING N N 69  
PRD_001074 C26 H35 SING N N 70  
PRD_001074 C27 O6  DOUB N N 71  
PRD_001074 N8  C28 SING N N 72  
PRD_001074 C28 C29 SING N N 73  
PRD_001074 C28 C30 SING N N 74  
PRD_001074 C30 O7  SING N N 75  
PRD_001074 C30 C31 SING N N 76  
PRD_001074 C31 C32 SING Y N 77  
PRD_001074 C31 C36 DOUB Y N 78  
PRD_001074 C32 C33 DOUB Y N 79  
PRD_001074 C33 C34 SING Y N 80  
PRD_001074 C34 C35 DOUB Y N 81  
PRD_001074 C35 C36 SING Y N 82  
PRD_001074 N8  H36 SING N N 83  
PRD_001074 C28 H37 SING N N 84  
PRD_001074 C30 H38 SING N N 85  
PRD_001074 O7  H39 SING N N 86  
PRD_001074 C32 H40 SING N N 87  
PRD_001074 C36 H41 SING N N 88  
PRD_001074 C33 H42 SING N N 89  
PRD_001074 C34 H43 SING N N 90  
PRD_001074 C35 H44 SING N N 91  
PRD_001074 N9  C37 SING N N 92  
PRD_001074 C37 C38 SING N N 93  
PRD_001074 C37 C39 DOUB N N 94  
PRD_001074 C39 S4  SING N N 95  
PRD_001074 N9  H45 SING N N 96  
PRD_001074 C39 H46 SING N N 97  
PRD_001074 N10 C40 SING N N 98  
PRD_001074 C40 C41 SING N N 99  
PRD_001074 C40 C42 DOUB N N 100 
PRD_001074 C42 S5  SING N N 101 
PRD_001074 N10 H47 SING N N 102 
PRD_001074 C42 H48 SING N N 103 
PRD_001074 N11 C43 DOUB N N 104 
PRD_001074 C43 C44 SING N N 105 
PRD_001074 C43 C45 SING N N 106 
PRD_001074 C45 H49 SING N N 107 
PRD_001074 C45 H50 SING N N 108 
PRD_001074 N12 H51 SING N N 109 
PRD_001074 C46 N12 SING N N 110 
PRD_001074 C46 N13 SING N N 111 
PRD_001074 C47 C46 DOUB N E 112 
PRD_001074 C47 S6  SING N N 113 
PRD_001074 C48 N13 SING N N 114 
PRD_001074 C48 C53 SING N N 115 
PRD_001074 O8  C48 DOUB N N 116 
PRD_001074 C49 C54 SING N N 117 
PRD_001074 C50 C49 SING N N 118 
PRD_001074 C50 C51 SING N N 119 
PRD_001074 C51 C52 SING N N 120 
PRD_001074 C52 C53 SING N N 121 
PRD_001074 C54 C53 SING N N 122 
PRD_001074 C55 C50 SING N N 123 
PRD_001074 C55 O10 SING N N 124 
PRD_001074 O9  C55 DOUB N N 125 
PRD_001074 N13 H52 SING N N 126 
PRD_001074 C47 H53 SING N N 127 
PRD_001074 C49 H54 SING N N 128 
PRD_001074 C49 H55 SING N N 129 
PRD_001074 C50 H56 SING N N 130 
PRD_001074 C51 H57 SING N N 131 
PRD_001074 C51 H58 SING N N 132 
PRD_001074 C52 H59 SING N N 133 
PRD_001074 C52 H60 SING N N 134 
PRD_001074 C53 H61 SING N N 135 
PRD_001074 C54 H62 SING N N 136 
PRD_001074 C54 H63 SING N N 137 
PRD_001074 O10 H64 SING N N 138 
PRD_001074 C1  C41 SING N N 139 
PRD_001074 C2  S1  SING N N 140 
PRD_001074 C2  N1  SING N N 141 
PRD_001074 C3  C45 SING N N 142 
PRD_001074 C5  N2  SING N N 143 
PRD_001074 C8  S2  SING N N 144 
PRD_001074 C8  N4  SING N N 145 
PRD_001074 C13 N5  SING N N 146 
PRD_001074 C17 N6  SING N N 147 
PRD_001074 C17 S3  SING N N 148 
PRD_001074 C22 N7  SING N N 149 
PRD_001074 C27 N8  SING N N 150 
PRD_001074 C29 N9  SING N N 151 
PRD_001074 C29 S4  SING N N 152 
PRD_001074 C38 S5  SING N N 153 
PRD_001074 C38 N10 SING N N 154 
PRD_001074 C41 N11 SING N N 155 
PRD_001074 C44 N12 SING N N 156 
PRD_001074 C44 S6  SING N N 157 
# 
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_001074 SMILES           ACDLabs              12.01 "O=C(O)C%10CCC(C(=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_001074 InChI            InChI                1.03  "InChI=1S/C55H71N13O10S6/c1-24(2)39-54-68-42(35(84-54)19-78-5)47(74)57-18-38(70)65-43(44(71)26-9-7-6-8-10-26)53-62-34(22-81-53)51-60-32(20-80-51)41-29(15-16-30(58-41)50-64-36(23-82-50)63-45(72)27-11-13-28(14-12-27)55(76)77)49-61-33(21-79-49)46(73)59-31(17-37(69)56-4)52-67-40(25(3)83-52)48(75)66-39/h6-10,20-24,27-29,31,39,41,43-44,49-54,60-62,64,67-68,71H,11-19H2,1-5H3,(H,56,69)(H,57,74)(H,59,73)(H,63,72)(H,65,70)(H,66,75)(H,76,77)/t27?,28-,29?,31-,39-,41?,43-,44+,49?,50?,51?,52-,53-,54-/m0/s1" 
PRD_001074 InChIKey         InChI                1.03  SBPTUFYRFFMLKV-FGNRMXSFSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001074 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)[C@H]%10CC[C@@H](CC%10)C(O)=O"                                                                                                                                                                                                                                                                                                
PRD_001074 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)[CH]%10CC[CH](CC%10)C(O)=O"                                                                                                                                                                                                                                                                                                            
PRD_001074 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)C8CCC(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_001074 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)C8CCC(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_001074 
_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-({(2R)-2-[(2R,6R,11R,12S,18R,19S,25R,26S,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)cyclohexanecarboxylic acid (non-preferred name)" 
# 
