data_PRDCC_001072
# 
_chem_comp.id                                    PRD_001072 
_chem_comp.name                                  "Thiocillin GE2270 analogue NVP-LFF571" 
_chem_comp.formula                               "C60 H72 N13 O13 S6" 
_chem_comp.formula_weight                        1375.683 
_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_001072 C1  C1  C 0 1 N N S 53.382 -29.515 -8.074  ? ? ? SER 1  CA   polymer 1 1 1   ? ? ? 
PRD_001072 C2  C2  C 0 1 N N N 53.433 -29.929 -9.493  ? ? ? SER 1  C    polymer 1 1 2   ? ? ? 
PRD_001072 C3  C3  C 0 1 N N N 54.262 -30.127 -7.117  ? ? ? SER 1  CB   polymer 1 1 3   ? ? ? 
PRD_001072 N1  N1  N 0 1 N N N 53.299 -29.137 -10.558 ? ? ? BB9 2  N    polymer 1 1 4   ? ? ? 
PRD_001072 C4  C4  C 0 1 N N N 53.372 -29.897 -11.757 ? ? ? BB9 2  CA   polymer 1 1 5   ? ? ? 
PRD_001072 C5  C5  C 0 1 N N N 53.232 -29.299 -13.075 ? ? ? BB9 2  C    polymer 1 1 6   ? ? ? 
PRD_001072 O1  O1  O 0 1 N N N 53.059 -29.970 -14.104 ? ? ? BB9 2  O    polymer 1 1 7   ? ? ? 
PRD_001072 C6  C6  C 0 1 N N N 53.562 -31.241 -11.542 ? ? ? BB9 2  CB   polymer 1 1 8   ? ? ? 
PRD_001072 S1  S1  S 0 1 N N N 53.643 -31.591 -9.870  ? ? ? BB9 2  SG   polymer 1 1 9   ? ? ? 
PRD_001072 N2  N2  N 0 1 N N N 53.269 -27.976 -13.083 ? ? ? MEN 3  N    polymer 1 1 10  ? ? ? 
PRD_001072 C7  C7  C 0 1 N N S 53.119 -27.099 -14.246 ? ? ? MEN 3  CA   polymer 1 1 11  ? ? ? 
PRD_001072 C8  C8  C 0 1 N N N 54.339 -26.237 -14.506 ? ? ? MEN 3  C    polymer 1 1 12  ? ? ? 
PRD_001072 C9  C9  C 0 1 N N N 51.912 -26.151 -14.115 ? ? ? MEN 3  CB   polymer 1 1 13  ? ? ? 
PRD_001072 C10 C10 C 0 1 N N N 51.879 -25.230 -12.866 ? ? ? MEN 3  CG   polymer 1 1 14  ? ? ? 
PRD_001072 O2  O2  O 0 1 N N N 52.695 -25.401 -11.964 ? ? ? MEN 3  OD1  polymer 1 1 15  ? ? ? 
PRD_001072 N3  N3  N 0 1 N N N 50.954 -24.263 -12.802 ? ? ? MEN 3  ND2  polymer 1 1 16  ? ? ? 
PRD_001072 C11 C11 C 0 1 N N N 50.750 -23.291 -11.718 ? ? ? MEN 3  CE2  polymer 1 1 17  ? ? ? 
PRD_001072 N4  N4  N 0 1 N N N 54.332 -25.201 -15.359 ? ? ? BB6 4  N    polymer 1 1 18  ? ? ? 
PRD_001072 C12 C12 C 0 1 N N N 55.561 -24.509 -15.452 ? ? ? BB6 4  CA   polymer 1 1 19  ? ? ? 
PRD_001072 C13 C13 C 0 1 N N N 55.652 -23.292 -16.390 ? ? ? BB6 4  C    polymer 1 1 20  ? ? ? 
PRD_001072 O3  O3  O 0 1 N N N 56.640 -22.564 -16.502 ? ? ? BB6 4  O    polymer 1 1 21  ? ? ? 
PRD_001072 C14 C14 C 0 1 N N N 56.534 -25.059 -14.620 ? ? ? BB6 4  CB   polymer 1 1 22  ? ? ? 
PRD_001072 S2  S2  S 0 1 N N N 55.885 -26.454 -13.734 ? ? ? BB6 4  SG   polymer 1 1 23  ? ? ? 
PRD_001072 C15 C15 C 0 1 N N N 57.978 -24.659 -14.379 ? ? ? BB6 4  CD   polymer 1 1 24  ? ? ? 
PRD_001072 N5  N5  N 0 1 N N N 54.492 -23.068 -17.102 ? ? ? VAL 5  N    polymer 1 1 25  ? ? ? 
PRD_001072 C16 C16 C 0 1 N N S 54.147 -22.057 -18.064 ? ? ? VAL 5  CA   polymer 1 1 26  ? ? ? 
PRD_001072 C17 C17 C 0 1 N N N 52.675 -21.776 -17.842 ? ? ? VAL 5  C    polymer 1 1 27  ? ? ? 
PRD_001072 C18 C18 C 0 1 N N N 54.450 -22.512 -19.565 ? ? ? VAL 5  CB   polymer 1 1 28  ? ? ? 
PRD_001072 C19 C19 C 0 1 N N N 54.067 -21.452 -20.622 ? ? ? VAL 5  CG1  polymer 1 1 29  ? ? ? 
PRD_001072 C20 C20 C 0 1 N N N 55.935 -22.807 -19.817 ? ? ? VAL 5  CG2  polymer 1 1 30  ? ? ? 
PRD_001072 N6  N6  N 0 1 N N N 51.738 -22.717 -17.790 ? ? ? BB7 6  N    polymer 1 1 31  ? ? ? 
PRD_001072 C21 C21 C 0 1 N N N 50.446 -22.256 -17.562 ? ? ? BB7 6  CA   polymer 1 1 32  ? ? ? 
PRD_001072 C22 C22 C 0 1 N N N 49.274 -23.156 -17.460 ? ? ? BB7 6  C    polymer 1 1 33  ? ? ? 
PRD_001072 O4  O4  O 0 1 N N N 48.076 -22.836 -17.539 ? ? ? BB7 6  O    polymer 1 1 34  ? ? ? 
PRD_001072 C23 C23 C 0 1 N N N 50.367 -20.885 -17.425 ? ? ? BB7 6  CB   polymer 1 1 35  ? ? ? 
PRD_001072 S3  S3  S 0 1 N N N 51.956 -20.158 -17.604 ? ? ? BB7 6  SG   polymer 1 1 36  ? ? ? 
PRD_001072 C24 C24 C 0 1 N N N 49.150 -20.090 -17.158 ? ? ? BB7 6  CB1  polymer 1 1 37  ? ? ? 
PRD_001072 O5  O5  O 0 1 N N N 49.438 -18.716 -17.057 ? ? ? BB7 6  OB2  polymer 1 1 38  ? ? ? 
PRD_001072 C25 C25 C 0 1 N N N 48.170 -18.017 -16.776 ? ? ? BB7 6  CB3  polymer 1 1 39  ? ? ? 
PRD_001072 N7  N7  N 0 1 N N N 49.694 -24.405 -17.249 ? ? ? GLY 7  N    polymer 1 1 40  ? ? ? 
PRD_001072 C26 C26 C 0 1 N N N 48.814 -25.560 -17.078 ? ? ? GLY 7  CA   polymer 1 1 41  ? ? ? 
PRD_001072 C27 C27 C 0 1 N N N 48.328 -25.532 -15.648 ? ? ? GLY 7  C    polymer 1 1 42  ? ? ? 
PRD_001072 O6  O6  O 0 1 N N N 48.579 -24.613 -14.855 ? ? ? GLY 7  O    polymer 1 1 43  ? ? ? 
PRD_001072 N8  N8  N 0 1 N N N 47.612 -26.548 -15.258 ? ? ? BB8 8  N    polymer 1 1 44  ? ? ? 
PRD_001072 C28 C28 C 0 1 N N S 47.071 -26.703 -13.942 ? ? ? BB8 8  CA   polymer 1 1 45  ? ? ? 
PRD_001072 C29 C29 C 0 1 N N N 48.068 -27.483 -13.097 ? ? ? BB8 8  C    polymer 1 1 46  ? ? ? 
PRD_001072 C30 C30 C 0 1 N N S 45.639 -27.328 -14.014 ? ? ? BB8 8  CB   polymer 1 1 47  ? ? ? 
PRD_001072 O7  O7  O 0 1 N N N 45.320 -27.975 -12.792 ? ? ? BB8 8  OB   polymer 1 1 48  ? ? ? 
PRD_001072 C31 C31 C 0 1 Y N N 44.558 -26.323 -14.303 ? ? ? BB8 8  CG   polymer 1 1 49  ? ? ? 
PRD_001072 C32 C32 C 0 1 Y N N 43.534 -26.622 -15.277 ? ? ? BB8 8  CD1  polymer 1 1 50  ? ? ? 
PRD_001072 C33 C33 C 0 1 Y N N 42.517 -25.663 -15.548 ? ? ? BB8 8  CE1  polymer 1 1 51  ? ? ? 
PRD_001072 C34 C34 C 0 1 Y N N 42.509 -24.412 -14.859 ? ? ? BB8 8  CZ   polymer 1 1 52  ? ? ? 
PRD_001072 C35 C35 C 0 1 Y N N 43.516 -24.103 -13.889 ? ? ? BB8 8  CE2  polymer 1 1 53  ? ? ? 
PRD_001072 C36 C36 C 0 1 Y N N 44.536 -25.050 -13.610 ? ? ? BB8 8  CD2  polymer 1 1 54  ? ? ? 
PRD_001072 N9  N9  N 0 1 N N N 48.651 -27.011 -12.027 ? ? ? BB9 9  N    polymer 1 1 55  ? ? ? 
PRD_001072 C37 C37 C 0 1 N N N 49.493 -27.933 -11.416 ? ? ? BB9 9  CA   polymer 1 1 56  ? ? ? 
PRD_001072 C38 C38 C 0 1 N N N 50.168 -27.544 -10.237 ? ? ? BB9 9  C    polymer 1 1 57  ? ? ? 
PRD_001072 C39 C39 C 0 1 N N N 49.561 -29.144 -12.041 ? ? ? BB9 9  CB   polymer 1 1 58  ? ? ? 
PRD_001072 S4  S4  S 0 1 N N N 48.546 -29.162 -13.452 ? ? ? BB9 9  SG   polymer 1 1 59  ? ? ? 
PRD_001072 N10 N10 N 0 1 N N N 50.971 -28.353 -9.567  ? ? ? BB9 10 N    polymer 1 1 60  ? ? ? 
PRD_001072 C40 C40 C 0 1 N N N 51.522 -27.768 -8.447  ? ? ? BB9 10 CA   polymer 1 1 61  ? ? ? 
PRD_001072 C41 C41 C 0 1 N N N 52.475 -28.506 -7.579  ? ? ? BB9 10 C    polymer 1 1 62  ? ? ? 
PRD_001072 C42 C42 C 0 1 N N N 51.109 -26.463 -8.282  ? ? ? BB9 10 CB   polymer 1 1 63  ? ? ? 
PRD_001072 S5  S5  S 0 1 N N N 50.017 -25.961 -9.536  ? ? ? BB9 10 SG   polymer 1 1 64  ? ? ? 
PRD_001072 N11 N11 N 0 1 N N N 52.442 -28.147 -6.302  ? ? ? MH6 11 N    polymer 1 1 65  ? ? ? 
PRD_001072 C43 C43 C 0 1 N N N 53.251 -28.681 -5.362  ? ? ? MH6 11 CA   polymer 1 1 66  ? ? ? 
PRD_001072 C44 C44 C 0 1 N N N 53.185 -28.217 -3.978  ? ? ? MH6 11 C    polymer 1 1 67  ? ? ? 
PRD_001072 C45 C45 C 0 1 N N N 54.204 -29.708 -5.748  ? ? ? MH6 11 CB   polymer 1 1 68  ? ? ? 
PRD_001072 N12 N12 N 0 1 N N N 53.963 -28.651 -3.018  ? ? ? 7BB 12 N    polymer 1 1 69  ? ? ? 
PRD_001072 O8  O8  O 0 1 N N N 54.387 -26.229 0.544   ? ? ? 7BB 12 O    polymer 1 1 70  ? ? ? 
PRD_001072 O9  O9  O 0 1 N N N 55.601 -28.036 1.353   ? ? ? 7BB 12 OXT  polymer 1 1 71  ? ? ? 
PRD_001072 C46 C46 C 0 1 N N N 53.725 -28.038 -1.804  ? ? ? 7BB 12 CA   polymer 1 1 72  ? ? ? 
PRD_001072 C47 C47 C 0 1 N N N 52.715 -27.114 -1.887  ? ? ? 7BB 12 CB   polymer 1 1 73  ? ? ? 
PRD_001072 S6  S6  S 0 1 N N N 52.039 -26.982 -3.486  ? ? ? 7BB 12 SG   polymer 1 1 74  ? ? ? 
PRD_001072 O10 O10 O 0 1 N N N 58.263 -26.220 6.527   ? ? ? 7BB 12 O10  polymer 1 1 75  ? ? ? 
PRD_001072 O11 O11 O 0 1 N N N 56.714 -24.760 7.305   ? ? ? 7BB 12 O11  polymer 1 1 76  ? ? ? 
PRD_001072 O12 O12 O 0 1 N N N 58.237 -33.946 -1.121  ? ? ? 7BB 12 O12  polymer 1 1 77  ? ? ? 
PRD_001072 N13 N13 N 0 1 N N N 54.490 -28.364 -0.638  ? ? ? 7BB 12 N13  polymer 1 1 78  ? ? ? 
PRD_001072 O13 O13 O 0 1 N N N 60.213 -33.057 -1.705  ? ? ? 7BB 12 O13  polymer 1 1 79  ? ? ? 
PRD_001072 C48 C48 C 0 1 N N N 54.763 -27.406 0.430   ? ? ? 7BB 12 C    polymer 1 1 80  ? ? ? 
PRD_001072 C49 C49 C 0 1 N N N 54.973 -29.812 -0.606  ? ? ? 7BB 12 C49  polymer 1 1 81  ? ? ? 
PRD_001072 C50 C50 C 0 1 N N N 56.442 -29.933 -0.986  ? ? ? 7BB 12 C50  polymer 1 1 82  ? ? ? 
PRD_001072 C51 C51 C 0 1 N N N 56.934 -31.373 -0.978  ? ? ? 7BB 12 C51  polymer 1 1 83  ? ? ? 
PRD_001072 C52 C52 C 0 1 N N N 57.317 -25.599 3.797   ? ? ? 7BB 12 C52  polymer 1 1 84  ? ? ? 
PRD_001072 C53 C53 C 0 1 N N N 56.728 -26.025 2.438   ? ? ? 7BB 12 C53  polymer 1 1 85  ? ? ? 
PRD_001072 C54 C54 C 0 1 N N N 56.150 -27.470 2.558   ? ? ? 7BB 12 C54  polymer 1 1 86  ? ? ? 
PRD_001072 C55 C55 C 0 1 N N N 55.066 -27.529 3.666   ? ? ? 7BB 12 C55  polymer 1 1 87  ? ? ? 
PRD_001072 C56 C56 C 0 1 N N N 55.657 -27.144 5.048   ? ? ? 7BB 12 C56  polymer 1 1 88  ? ? ? 
PRD_001072 C57 C57 C 0 1 N N N 56.390 -25.745 5.095   ? ? ? 7BB 12 C57  polymer 1 1 89  ? ? ? 
PRD_001072 C58 C58 C 0 1 N N N 57.218 -25.600 6.378   ? ? ? 7BB 12 C58  polymer 1 1 90  ? ? ? 
PRD_001072 C59 C59 C 0 1 N N N 58.423 -31.508 -1.360  ? ? ? 7BB 12 C59  polymer 1 1 91  ? ? ? 
PRD_001072 C60 C60 C 0 1 N N N 58.915 -32.966 -1.373  ? ? ? 7BB 12 C60  polymer 1 1 92  ? ? ? 
PRD_001072 H1  H1  H 0 1 N N N 54.137 -28.740 -8.273  ? ? ? SER 1  HA   polymer 1 1 93  ? ? ? 
PRD_001072 H2  H2  H 0 1 N N N 54.053 -31.207 -7.132  ? ? ? SER 1  HB2  polymer 1 1 94  ? ? ? 
PRD_001072 H3  H3  H 0 1 N N N 55.290 -29.948 -7.465  ? ? ? SER 1  HB3  polymer 1 1 95  ? ? ? 
PRD_001072 H4  H4  H 0 1 N N N 54.031 -28.456 -10.555 ? ? ? BB9 2  H    polymer 1 1 96  ? ? ? 
PRD_001072 H5  H5  H 0 1 N N N 53.649 -31.979 -12.326 ? ? ? BB9 2  HB   polymer 1 1 97  ? ? ? 
PRD_001072 H6  H6  H 0 1 N N N 53.415 -27.528 -12.201 ? ? ? MEN 3  H    polymer 1 1 98  ? ? ? 
PRD_001072 H7  H7  H 0 1 N N N 52.954 -27.725 -15.135 ? ? ? MEN 3  HA   polymer 1 1 99  ? ? ? 
PRD_001072 H8  H8  H 0 1 N N N 51.898 -25.505 -15.005 ? ? ? MEN 3  HB2  polymer 1 1 100 ? ? ? 
PRD_001072 H9  H9  H 0 1 N N N 51.003 -26.770 -14.096 ? ? ? MEN 3  HB3  polymer 1 1 101 ? ? ? 
PRD_001072 H10 H10 H 0 1 N N N 50.331 -24.194 -13.581 ? ? ? MEN 3  HD2  polymer 1 1 102 ? ? ? 
PRD_001072 H11 H11 H 0 0 N N N 49.907 -22.631 -11.971 ? ? ? MEN 3  HE21 polymer 1 1 103 ? ? ? 
PRD_001072 H12 H12 H 0 0 N N N 50.529 -23.826 -10.783 ? ? ? MEN 3  HE22 polymer 1 1 104 ? ? ? 
PRD_001072 H13 H13 H 0 0 N N N 51.662 -22.689 -11.589 ? ? ? MEN 3  HE23 polymer 1 1 105 ? ? ? 
PRD_001072 H14 H14 H 0 1 N N N 53.631 -24.554 -15.058 ? ? ? BB6 4  H2   polymer 1 1 106 ? ? ? 
PRD_001072 H15 H15 H 0 0 N N N 58.430 -25.341 -13.643 ? ? ? BB6 4  HD1C polymer 1 1 107 ? ? ? 
PRD_001072 H16 H16 H 0 0 N N N 58.537 -24.717 -15.325 ? ? ? BB6 4  HD2C polymer 1 1 108 ? ? ? 
PRD_001072 H17 H17 H 0 0 N N N 58.014 -23.629 -13.995 ? ? ? BB6 4  HD3C polymer 1 1 109 ? ? ? 
PRD_001072 H18 H18 H 0 1 N N N 53.762 -23.725 -16.916 ? ? ? VAL 5  H    polymer 1 1 110 ? ? ? 
PRD_001072 H19 H19 H 0 1 N N N 54.720 -21.139 -17.866 ? ? ? VAL 5  HA   polymer 1 1 111 ? ? ? 
PRD_001072 H20 H20 H 0 1 N N N 53.872 -23.427 -19.763 ? ? ? VAL 5  HB   polymer 1 1 112 ? ? ? 
PRD_001072 H21 H21 H 0 0 N N N 54.303 -21.833 -21.627 ? ? ? VAL 5  HG11 polymer 1 1 113 ? ? ? 
PRD_001072 H22 H22 H 0 0 N N N 52.990 -21.239 -20.554 ? ? ? VAL 5  HG12 polymer 1 1 114 ? ? ? 
PRD_001072 H23 H23 H 0 0 N N N 54.635 -20.528 -20.438 ? ? ? VAL 5  HG13 polymer 1 1 115 ? ? ? 
PRD_001072 H24 H24 H 0 0 N N N 56.076 -23.114 -20.864 ? ? ? VAL 5  HG21 polymer 1 1 116 ? ? ? 
PRD_001072 H25 H25 H 0 0 N N N 56.528 -21.902 -19.617 ? ? ? VAL 5  HG22 polymer 1 1 117 ? ? ? 
PRD_001072 H26 H26 H 0 0 N N N 56.266 -23.617 -19.150 ? ? ? VAL 5  HG23 polymer 1 1 118 ? ? ? 
PRD_001072 H27 H27 H 0 1 N N N 51.975 -23.349 -17.052 ? ? ? BB7 6  H2   polymer 1 1 119 ? ? ? 
PRD_001072 H28 H28 H 0 1 N N N 48.435 -20.245 -17.980 ? ? ? BB7 6  H11  polymer 1 1 120 ? ? ? 
PRD_001072 H29 H29 H 0 1 N N N 48.702 -20.431 -16.213 ? ? ? BB7 6  H12  polymer 1 1 121 ? ? ? 
PRD_001072 H30 H30 H 0 1 N N N 48.358 -16.937 -16.690 ? ? ? BB7 6  H31  polymer 1 1 122 ? ? ? 
PRD_001072 H31 H31 H 0 1 N N N 47.460 -18.202 -17.596 ? ? ? BB7 6  H32  polymer 1 1 123 ? ? ? 
PRD_001072 H32 H32 H 0 1 N N N 47.746 -18.391 -15.832 ? ? ? BB7 6  H33  polymer 1 1 124 ? ? ? 
PRD_001072 H33 H33 H 0 1 N N N 50.681 -24.562 -17.205 ? ? ? GLY 7  H    polymer 1 1 125 ? ? ? 
PRD_001072 H34 H34 H 0 1 N N N 47.961 -25.491 -17.769 ? ? ? GLY 7  HA2  polymer 1 1 126 ? ? ? 
PRD_001072 H35 H35 H 0 1 N N N 49.369 -26.490 -17.271 ? ? ? GLY 7  HA3  polymer 1 1 127 ? ? ? 
PRD_001072 H36 H36 H 0 1 N N N 47.427 -27.270 -15.925 ? ? ? BB8 8  H2   polymer 1 1 128 ? ? ? 
PRD_001072 H37 H37 H 0 1 N N N 46.963 -25.707 -13.488 ? ? ? BB8 8  HA   polymer 1 1 129 ? ? ? 
PRD_001072 H38 H38 H 0 1 N N N 45.644 -28.069 -14.827 ? ? ? BB8 8  HB   polymer 1 1 130 ? ? ? 
PRD_001072 H39 H39 H 0 1 N N N 44.449 -28.350 -12.849 ? ? ? BB8 8  HC   polymer 1 1 131 ? ? ? 
PRD_001072 H40 H40 H 0 1 N N N 43.540 -27.568 -15.797 ? ? ? BB8 8  HD1  polymer 1 1 132 ? ? ? 
PRD_001072 H41 H41 H 0 1 N N N 45.298 -24.821 -12.879 ? ? ? BB8 8  HD2  polymer 1 1 133 ? ? ? 
PRD_001072 H42 H42 H 0 1 N N N 41.750 -25.882 -16.276 ? ? ? BB8 8  HE1  polymer 1 1 134 ? ? ? 
PRD_001072 H43 H43 H 0 1 N N N 41.734 -23.690 -15.072 ? ? ? BB8 8  HZ   polymer 1 1 135 ? ? ? 
PRD_001072 H44 H44 H 0 1 N N N 43.500 -23.155 -13.373 ? ? ? BB8 8  HE2  polymer 1 1 136 ? ? ? 
PRD_001072 H45 H45 H 0 1 N N N 47.945 -26.741 -11.372 ? ? ? BB9 9  H    polymer 1 1 137 ? ? ? 
PRD_001072 H46 H46 H 0 1 N N N 50.162 -29.976 -11.705 ? ? ? BB9 9  HB   polymer 1 1 138 ? ? ? 
PRD_001072 H47 H47 H 0 1 N N N 51.713 -28.638 -10.174 ? ? ? BB9 10 H    polymer 1 1 139 ? ? ? 
PRD_001072 H48 H48 H 0 1 N N N 51.427 -25.828 -7.469  ? ? ? BB9 10 HB   polymer 1 1 140 ? ? ? 
PRD_001072 H49 H49 H 0 1 N N N 55.204 -29.335 -5.483  ? ? ? MH6 11 HB2  polymer 1 1 141 ? ? ? 
PRD_001072 H50 H50 H 0 1 N N N 53.975 -30.601 -5.148  ? ? ? MH6 11 HB3  polymer 1 1 142 ? ? ? 
PRD_001072 H51 H51 H 0 1 N N N 54.913 -28.481 -3.278  ? ? ? 7BB 12 H    polymer 1 1 143 ? ? ? 
PRD_001072 H52 H52 H 0 1 N N N 52.374 -26.528 -1.046  ? ? ? 7BB 12 HB   polymer 1 1 144 ? ? ? 
PRD_001072 H53 H53 H 0 0 N N N 57.291 -24.738 8.060   ? ? ? 7BB 12 HO11 polymer 1 1 145 ? ? ? 
PRD_001072 H54 H54 H 0 0 N N N 58.769 -34.729 -1.200  ? ? ? 7BB 12 HO12 polymer 1 1 146 ? ? ? 
PRD_001072 H55 H55 H 0 1 N N N 54.835 -30.210 0.410   ? ? ? 7BB 12 H49  polymer 1 1 147 ? ? ? 
PRD_001072 H56 H56 H 0 0 N N N 54.373 -30.402 -1.315  ? ? ? 7BB 12 H49A polymer 1 1 148 ? ? ? 
PRD_001072 H57 H57 H 0 1 N N N 56.579 -29.520 -1.996  ? ? ? 7BB 12 H50  polymer 1 1 149 ? ? ? 
PRD_001072 H58 H58 H 0 0 N N N 57.040 -29.353 -0.268  ? ? ? 7BB 12 H50A polymer 1 1 150 ? ? ? 
PRD_001072 H59 H59 H 0 1 N N N 56.793 -31.785 0.032   ? ? ? 7BB 12 H51  polymer 1 1 151 ? ? ? 
PRD_001072 H60 H60 H 0 0 N N N 56.335 -31.951 -1.697  ? ? ? 7BB 12 H51A polymer 1 1 152 ? ? ? 
PRD_001072 H61 H61 H 0 1 N N N 57.599 -24.539 3.714   ? ? ? 7BB 12 H52  polymer 1 1 153 ? ? ? 
PRD_001072 H62 H62 H 0 0 N N N 58.218 -26.206 3.968   ? ? ? 7BB 12 H52A polymer 1 1 154 ? ? ? 
PRD_001072 H63 H63 H 0 1 N N N 55.925 -25.330 2.151   ? ? ? 7BB 12 H53  polymer 1 1 155 ? ? ? 
PRD_001072 H64 H64 H 0 0 N N N 57.518 -26.007 1.673   ? ? ? 7BB 12 H53A polymer 1 1 156 ? ? ? 
PRD_001072 H65 H65 H 0 1 N N N 56.978 -28.113 2.891   ? ? ? 7BB 12 H54  polymer 1 1 157 ? ? ? 
PRD_001072 H66 H66 H 0 1 N N N 54.256 -26.828 3.414   ? ? ? 7BB 12 H55  polymer 1 1 158 ? ? ? 
PRD_001072 H67 H67 H 0 0 N N N 54.663 -28.551 3.720   ? ? ? 7BB 12 H55A polymer 1 1 159 ? ? ? 
PRD_001072 H68 H68 H 0 1 N N N 54.834 -27.122 5.777   ? ? ? 7BB 12 H56  polymer 1 1 160 ? ? ? 
PRD_001072 H69 H69 H 0 0 N N N 56.382 -27.919 5.337   ? ? ? 7BB 12 H56A polymer 1 1 161 ? ? ? 
PRD_001072 H70 H70 H 0 1 N N N 55.629 -24.951 5.066   ? ? ? 7BB 12 H57  polymer 1 1 162 ? ? ? 
PRD_001072 H71 H71 H 0 1 N N N 58.567 -31.081 -2.364  ? ? ? 7BB 12 H59  polymer 1 1 163 ? ? ? 
PRD_001072 H72 H72 H 0 0 N N N 59.023 -30.943 -0.632  ? ? ? 7BB 12 H59A polymer 1 1 164 ? ? ? 
# 
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_001072 C1  C2  SING N N 1   
PRD_001072 C1  C3  SING N N 2   
PRD_001072 C1  H1  SING N N 3   
PRD_001072 C3  H2  SING N N 4   
PRD_001072 C3  H3  SING N N 5   
PRD_001072 N1  C4  SING N N 6   
PRD_001072 C4  C5  SING N N 7   
PRD_001072 C4  C6  DOUB N N 8   
PRD_001072 C5  O1  DOUB N N 9   
PRD_001072 C6  S1  SING N N 10  
PRD_001072 N1  H4  SING N N 11  
PRD_001072 C6  H5  SING N N 12  
PRD_001072 N2  C7  SING N N 13  
PRD_001072 N2  H6  SING N N 14  
PRD_001072 C7  C8  SING N N 15  
PRD_001072 C7  C9  SING N N 16  
PRD_001072 C7  H7  SING N N 17  
PRD_001072 C9  C10 SING N N 18  
PRD_001072 C9  H8  SING N N 19  
PRD_001072 C9  H9  SING N N 20  
PRD_001072 C10 O2  DOUB N N 21  
PRD_001072 C10 N3  SING N N 22  
PRD_001072 N3  C11 SING N N 23  
PRD_001072 N3  H10 SING N N 24  
PRD_001072 C11 H11 SING N N 25  
PRD_001072 C11 H12 SING N N 26  
PRD_001072 C11 H13 SING N N 27  
PRD_001072 N4  C12 SING N N 28  
PRD_001072 C12 C13 SING N N 29  
PRD_001072 C12 C14 DOUB N N 30  
PRD_001072 C13 O3  DOUB N N 31  
PRD_001072 C14 S2  SING N N 32  
PRD_001072 C14 C15 SING N N 33  
PRD_001072 N4  H14 SING N N 34  
PRD_001072 C15 H15 SING N N 35  
PRD_001072 C15 H16 SING N N 36  
PRD_001072 C15 H17 SING N N 37  
PRD_001072 N5  C16 SING N N 38  
PRD_001072 N5  H18 SING N N 39  
PRD_001072 C16 C17 SING N N 40  
PRD_001072 C16 C18 SING N N 41  
PRD_001072 C16 H19 SING N N 42  
PRD_001072 C18 C19 SING N N 43  
PRD_001072 C18 C20 SING N N 44  
PRD_001072 C18 H20 SING N N 45  
PRD_001072 C19 H21 SING N N 46  
PRD_001072 C19 H22 SING N N 47  
PRD_001072 C19 H23 SING N N 48  
PRD_001072 C20 H24 SING N N 49  
PRD_001072 C20 H25 SING N N 50  
PRD_001072 C20 H26 SING N N 51  
PRD_001072 N6  C21 SING N N 52  
PRD_001072 C21 C22 SING N N 53  
PRD_001072 C21 C23 DOUB N N 54  
PRD_001072 C22 O4  DOUB N N 55  
PRD_001072 C23 S3  SING N N 56  
PRD_001072 C23 C24 SING N N 57  
PRD_001072 C24 O5  SING N N 58  
PRD_001072 O5  C25 SING N N 59  
PRD_001072 N6  H27 SING N N 60  
PRD_001072 C24 H28 SING N N 61  
PRD_001072 C24 H29 SING N N 62  
PRD_001072 C25 H30 SING N N 63  
PRD_001072 C25 H31 SING N N 64  
PRD_001072 C25 H32 SING N N 65  
PRD_001072 N7  C26 SING N N 66  
PRD_001072 N7  H33 SING N N 67  
PRD_001072 C26 C27 SING N N 68  
PRD_001072 C26 H34 SING N N 69  
PRD_001072 C26 H35 SING N N 70  
PRD_001072 C27 O6  DOUB N N 71  
PRD_001072 N8  C28 SING N N 72  
PRD_001072 C28 C29 SING N N 73  
PRD_001072 C28 C30 SING N N 74  
PRD_001072 C30 O7  SING N N 75  
PRD_001072 C30 C31 SING N N 76  
PRD_001072 C31 C32 SING Y N 77  
PRD_001072 C31 C36 DOUB Y N 78  
PRD_001072 C32 C33 DOUB Y N 79  
PRD_001072 C33 C34 SING Y N 80  
PRD_001072 C34 C35 DOUB Y N 81  
PRD_001072 C35 C36 SING Y N 82  
PRD_001072 N8  H36 SING N N 83  
PRD_001072 C28 H37 SING N N 84  
PRD_001072 C30 H38 SING N N 85  
PRD_001072 O7  H39 SING N N 86  
PRD_001072 C32 H40 SING N N 87  
PRD_001072 C36 H41 SING N N 88  
PRD_001072 C33 H42 SING N N 89  
PRD_001072 C34 H43 SING N N 90  
PRD_001072 C35 H44 SING N N 91  
PRD_001072 N9  C37 SING N N 92  
PRD_001072 C37 C38 SING N N 93  
PRD_001072 C37 C39 DOUB N N 94  
PRD_001072 C39 S4  SING N N 95  
PRD_001072 N9  H45 SING N N 96  
PRD_001072 C39 H46 SING N N 97  
PRD_001072 N10 C40 SING N N 98  
PRD_001072 C40 C41 SING N N 99  
PRD_001072 C40 C42 DOUB N N 100 
PRD_001072 C42 S5  SING N N 101 
PRD_001072 N10 H47 SING N N 102 
PRD_001072 C42 H48 SING N N 103 
PRD_001072 N11 C43 DOUB N N 104 
PRD_001072 C43 C44 SING N N 105 
PRD_001072 C43 C45 SING N N 106 
PRD_001072 C45 H49 SING N N 107 
PRD_001072 C45 H50 SING N N 108 
PRD_001072 N12 C46 SING N N 109 
PRD_001072 N12 H51 SING N N 110 
PRD_001072 O9  C54 SING N N 111 
PRD_001072 C46 N13 SING N N 112 
PRD_001072 C47 C46 DOUB N E 113 
PRD_001072 S6  C47 SING N N 114 
PRD_001072 N13 C49 SING N N 115 
PRD_001072 N13 C48 SING N N 116 
PRD_001072 O13 C60 DOUB N N 117 
PRD_001072 C48 O8  DOUB N N 118 
PRD_001072 C48 O9  SING N N 119 
PRD_001072 C50 C49 SING N N 120 
PRD_001072 C50 C51 SING N N 121 
PRD_001072 C52 C57 SING N N 122 
PRD_001072 C53 C52 SING N N 123 
PRD_001072 C53 C54 SING N N 124 
PRD_001072 C54 C55 SING N N 125 
PRD_001072 C55 C56 SING N N 126 
PRD_001072 C56 C57 SING N N 127 
PRD_001072 C57 C58 SING N N 128 
PRD_001072 C58 O10 DOUB N N 129 
PRD_001072 C58 O11 SING N N 130 
PRD_001072 C59 C51 SING N N 131 
PRD_001072 C60 O12 SING N N 132 
PRD_001072 C60 C59 SING N N 133 
PRD_001072 C47 H52 SING N N 134 
PRD_001072 O11 H53 SING N N 135 
PRD_001072 O12 H54 SING N N 136 
PRD_001072 C49 H55 SING N N 137 
PRD_001072 C49 H56 SING N N 138 
PRD_001072 C50 H57 SING N N 139 
PRD_001072 C50 H58 SING N N 140 
PRD_001072 C51 H59 SING N N 141 
PRD_001072 C51 H60 SING N N 142 
PRD_001072 C52 H61 SING N N 143 
PRD_001072 C52 H62 SING N N 144 
PRD_001072 C53 H63 SING N N 145 
PRD_001072 C53 H64 SING N N 146 
PRD_001072 C54 H65 SING N N 147 
PRD_001072 C55 H66 SING N N 148 
PRD_001072 C55 H67 SING N N 149 
PRD_001072 C56 H68 SING N N 150 
PRD_001072 C56 H69 SING N N 151 
PRD_001072 C57 H70 SING N N 152 
PRD_001072 C59 H71 SING N N 153 
PRD_001072 C59 H72 SING N N 154 
PRD_001072 C1  C41 SING N N 155 
PRD_001072 C2  S1  SING N N 156 
PRD_001072 C2  N1  SING N N 157 
PRD_001072 C3  C45 SING N N 158 
PRD_001072 C5  N2  SING N N 159 
PRD_001072 C8  S2  SING N N 160 
PRD_001072 C8  N4  SING N N 161 
PRD_001072 C13 N5  SING N N 162 
PRD_001072 C17 N6  SING N N 163 
PRD_001072 C17 S3  SING N N 164 
PRD_001072 C22 N7  SING N N 165 
PRD_001072 C27 N8  SING N N 166 
PRD_001072 C29 S4  SING N N 167 
PRD_001072 C29 N9  SING N N 168 
PRD_001072 C38 N10 SING N N 169 
PRD_001072 C38 S5  SING N N 170 
PRD_001072 C41 N11 SING N N 171 
PRD_001072 C44 S6  SING N N 172 
PRD_001072 C44 N12 SING N N 173 
# 
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_001072 SMILES           ACDLabs              12.01 "O=C(O)C%10CCC(OC(=O)N(C=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)CCCCC(=O)O)CC%10"                                                                                                                                                                                                                                                                                            
PRD_001072 InChI            InChI                1.03  "InChI=1S/C60H79N13O13S6/c1-28(2)44-58-72-47(39(92-58)23-85-5)51(80)62-22-42(75)69-48(49(78)30-11-7-6-8-12-30)57-67-38(26-89-57)55-65-36(24-88-55)46-33(53-66-37(25-87-53)50(79)64-35(21-41(74)61-4)56-71-45(29(3)91-56)52(81)70-44)18-19-34(63-46)54-68-40(27-90-54)73(20-10-9-13-43(76)77)60(84)86-32-16-14-31(15-17-32)59(82)83/h6-8,11-12,24-28,31-33,35,44,46,48-49,53-58,65-68,71-72,78H,9-10,13-23H2,1-5H3,(H,61,74)(H,62,80)(H,64,79)(H,69,75)(H,70,81)(H,76,77)(H,82,83)" 
PRD_001072 InChIKey         InChI                1.03  OPQIFOBFDBJUGW-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                        
PRD_001072 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)N(CCCCC(O)=O)C(=O)O[C@H]%10CC[C@@H](CC%10)C(O)=O"                                                                                                                                                                                                                                                   
PRD_001072 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)N(CCCCC(O)=O)C(=O)O[CH]%10CC[CH](CC%10)C(O)=O"                                                                                                                                                                                                                                                               
PRD_001072 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)N(CCCCC(=O)O)C(=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_001072 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)N(CCCCC(=O)O)C(=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_001072 
_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-{[(4-carboxybutyl){(2S)-2-[(2R,6R,11S,12R,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]oxy}cyclohexanecarboxylic acid (non-preferred name)" 
# 
