data_PRDCC_001172
# 
_chem_comp.id                                    PRD_001172 
_chem_comp.name                                  "nosiheptide bound form" 
_chem_comp.formula                               "C51 H53 N13 O12 S6" 
_chem_comp.formula_weight                        1232.436 
_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_001172 C1  C1  C 0 1 N N S 111.645 3.658  -9.013  ? ? ? SER 1  CA   polymer     1 1 1   ? ? ? 
PRD_001172 C2  C2  C 0 1 N N N 111.704 4.822  -8.150  ? ? ? SER 1  C    polymer     1 1 2   ? ? ? 
PRD_001172 C3  C3  C 0 1 N N N 111.137 3.782  -10.280 ? ? ? SER 1  CB   polymer     1 1 3   ? ? ? 
PRD_001172 N1  N1  N 0 1 N N N 112.793 5.524  -7.743  ? ? ? BB9 2  N    polymer     1 1 4   ? ? ? 
PRD_001172 C4  C4  C 0 1 N N N 112.437 6.657  -6.992  ? ? ? BB9 2  CA   polymer     1 1 5   ? ? ? 
PRD_001172 C5  C5  C 0 1 N N N 113.414 7.551  -6.463  ? ? ? BB9 2  C    polymer     1 1 6   ? ? ? 
PRD_001172 O1  O1  O 0 1 N N N 113.073 8.539  -5.812  ? ? ? BB9 2  O    polymer     1 1 7   ? ? ? 
PRD_001172 C6  C6  C 0 1 N N N 111.103 6.790  -6.840  ? ? ? BB9 2  CB   polymer     1 1 8   ? ? ? 
PRD_001172 S1  S1  S 0 1 N N N 110.293 5.533  -7.613  ? ? ? BB9 2  SG   polymer     1 1 9   ? ? ? 
PRD_001172 N2  N2  N 0 1 N N N 114.641 7.057  -6.389  ? ? ? THR 3  N    polymer     1 1 10  ? ? ? 
PRD_001172 C7  C7  C 0 1 N N S 115.645 7.657  -5.525  ? ? ? THR 3  CA   polymer     1 1 11  ? ? ? 
PRD_001172 C8  C8  C 0 1 N N N 117.004 7.007  -5.740  ? ? ? THR 3  C    polymer     1 1 12  ? ? ? 
PRD_001172 O2  O2  O 0 1 N N N 117.921 7.213  -4.946  ? ? ? THR 3  O    polymer     1 1 13  ? ? ? 
PRD_001172 C9  C9  C 0 1 N N R 115.232 7.500  -4.055  ? ? ? THR 3  CB   polymer     1 1 14  ? ? ? 
PRD_001172 O3  O3  O 0 1 N N N 116.015 8.338  -3.223  ? ? ? THR 3  OG1  polymer     1 1 15  ? ? ? 
PRD_001172 C10 C10 C 0 1 N N N 115.361 6.061  -3.546  ? ? ? THR 3  CG2  polymer     1 1 16  ? ? ? 
PRD_001172 N3  N3  N 0 1 N N N 117.001 5.977  -6.578  ? ? ? DBU 4  N    polymer     1 1 17  ? ? ? 
PRD_001172 C11 C11 C 0 1 N N N 118.102 5.109  -6.524  ? ? ? DBU 4  CA   polymer     1 1 18  ? ? ? 
PRD_001172 C12 C12 C 0 1 N N N 118.495 4.497  -7.637  ? ? ? DBU 4  CB   polymer     1 1 19  ? ? ? 
PRD_001172 C13 C13 C 0 1 N N N 117.711 4.597  -8.911  ? ? ? DBU 4  CG   polymer     1 1 20  ? ? ? 
PRD_001172 C14 C14 C 0 1 N N N 118.818 4.834  -5.267  ? ? ? DBU 4  C    polymer     1 1 21  ? ? ? 
PRD_001172 N4  N4  N 0 1 N N N 118.312 4.731  -4.012  ? ? ? BB9 5  N    polymer     1 1 22  ? ? ? 
PRD_001172 C15 C15 C 0 1 N N N 119.310 4.465  -3.061  ? ? ? BB9 5  CA   polymer     1 1 23  ? ? ? 
PRD_001172 C16 C16 C 0 1 N N N 119.014 4.276  -1.680  ? ? ? BB9 5  C    polymer     1 1 24  ? ? ? 
PRD_001172 O4  O4  O 0 1 N N N 119.902 4.060  -0.859  ? ? ? BB9 5  O    polymer     1 1 25  ? ? ? 
PRD_001172 C17 C17 C 0 1 N N N 120.538 4.370  -3.604  ? ? ? BB9 5  CB   polymer     1 1 26  ? ? ? 
PRD_001172 S2  S2  S 0 1 N N N 120.472 4.604  -5.270  ? ? ? BB9 5  SG   polymer     1 1 27  ? ? ? 
PRD_001172 N5  N5  N 0 1 N N N 117.733 4.320  -1.348  ? ? ? 3GL 6  N    polymer     1 1 28  ? ? ? 
PRD_001172 C18 C18 C 0 1 N N S 117.298 4.122  0.027   ? ? ? 3GL 6  CA   polymer     1 1 29  ? ? ? 
PRD_001172 C19 C19 C 0 1 N N N 116.135 3.135  -0.019  ? ? ? 3GL 6  C    polymer     1 1 30  ? ? ? 
PRD_001172 C20 C20 C 0 1 N N N 116.937 5.479  0.677   ? ? ? 3GL 6  CB   polymer     1 1 31  ? ? ? 
PRD_001172 C21 C21 C 0 1 N N S 115.480 5.876  0.578   ? ? ? 3GL 6  CG   polymer     1 1 32  ? ? ? 
PRD_001172 O5  O5  O 0 1 N N N 114.929 5.403  -0.633  ? ? ? 3GL 6  OH   polymer     1 1 33  ? ? ? 
PRD_001172 C22 C22 C 0 1 N N N 115.278 7.376  0.617   ? ? ? 3GL 6  CD   polymer     1 1 34  ? ? ? 
PRD_001172 O6  O6  O 0 1 N Y N 114.622 7.946  1.642   ? ? ? 3GL 6  OE1  polymer     1 1 35  ? ? ? 
PRD_001172 O7  O7  O 0 1 N N N 115.857 8.094  -0.198  ? ? ? 3GL 6  OE2  polymer     1 1 36  ? ? ? 
PRD_001172 N6  N6  N 0 1 N N N 115.136 3.069  -0.938  ? ? ? BB9 7  N    polymer     1 1 37  ? ? ? 
PRD_001172 C23 C23 C 0 1 N N N 114.317 1.946  -0.741  ? ? ? BB9 7  CA   polymer     1 1 38  ? ? ? 
PRD_001172 C24 C24 C 0 1 N N N 113.196 1.680  -1.593  ? ? ? BB9 7  C    polymer     1 1 39  ? ? ? 
PRD_001172 O8  O8  O 0 1 N N N 112.480 0.693  -1.423  ? ? ? BB9 7  O    polymer     1 1 40  ? ? ? 
PRD_001172 C25 C25 C 0 1 N N N 114.705 1.189  0.314   ? ? ? BB9 7  CB   polymer     1 1 41  ? ? ? 
PRD_001172 S3  S3  S 0 1 N N N 116.062 1.866  1.058   ? ? ? BB9 7  SG   polymer     1 1 42  ? ? ? 
PRD_001172 N7  N7  N 0 1 N N N 112.981 2.562  -2.571  ? ? ? CYS 8  N    polymer     1 1 43  ? ? ? 
PRD_001172 C26 C26 C 0 1 N N R 111.874 2.410  -3.517  ? ? ? CYS 8  CA   polymer     1 1 44  ? ? ? 
PRD_001172 C27 C27 C 0 1 N N N 112.436 2.299  -4.925  ? ? ? CYS 8  C    polymer     1 1 45  ? ? ? 
PRD_001172 C28 C28 C 0 1 N N N 110.891 3.596  -3.424  ? ? ? CYS 8  CB   polymer     1 1 46  ? ? ? 
PRD_001172 S4  S4  S 0 1 N N N 111.649 5.231  -3.604  ? ? ? CYS 8  SG   polymer     1 1 47  ? ? ? 
PRD_001172 N8  N8  N 0 1 N N N 111.773 2.453  -6.096  ? ? ? BB9 9  N    polymer     1 1 48  ? ? ? 
PRD_001172 C29 C29 C 0 1 N N N 112.621 2.269  -7.200  ? ? ? BB9 9  CA   polymer     1 1 49  ? ? ? 
PRD_001172 C30 C30 C 0 1 N N N 112.066 2.412  -8.586  ? ? ? BB9 9  C    polymer     1 1 50  ? ? ? 
PRD_001172 C31 C31 C 0 1 N N N 113.901 1.980  -6.850  ? ? ? BB9 9  CB   polymer     1 1 51  ? ? ? 
PRD_001172 S5  S5  S 0 1 N N N 114.045 1.939  -5.167  ? ? ? BB9 9  SG   polymer     1 1 52  ? ? ? 
PRD_001172 N9  N9  N 0 1 N N N 111.984 1.322  -9.388  ? ? ? MH6 10 N    polymer     1 1 53  ? ? ? 
PRD_001172 C32 C32 C 0 1 N N N 111.476 1.470  -10.635 ? ? ? MH6 10 CA   polymer     1 1 54  ? ? ? 
PRD_001172 C33 C33 C 0 1 N N N 111.392 0.316  -11.515 ? ? ? MH6 10 C    polymer     1 1 55  ? ? ? 
PRD_001172 C34 C34 C 0 1 N N N 111.042 2.691  -11.112 ? ? ? MH6 10 CB   polymer     1 1 56  ? ? ? 
PRD_001172 O9  O9  O 0 1 N Y N 110.525 2.801  -12.384 ? ? ? MH6 10 OG   polymer     1 1 57  ? ? ? 
PRD_001172 N10 N10 N 0 1 N N N 110.404 -0.616 -11.608 ? ? ? BB9 11 N    polymer     1 1 58  ? ? ? 
PRD_001172 C35 C35 C 0 1 N N N 110.644 -1.541 -12.642 ? ? ? BB9 11 CA   polymer     1 1 59  ? ? ? 
PRD_001172 C36 C36 C 0 1 N N N 109.752 -2.624 -12.932 ? ? ? BB9 11 C    polymer     1 1 60  ? ? ? 
PRD_001172 O10 O10 O 0 1 N N N 109.984 -3.418 -13.844 ? ? ? BB9 11 O    polymer     1 1 61  ? ? ? 
PRD_001172 C37 C37 C 0 1 N N N 111.799 -1.295 -13.302 ? ? ? BB9 11 CB   polymer     1 1 62  ? ? ? 
PRD_001172 S6  S6  S 0 1 N N N 112.576 0.052  -12.658 ? ? ? BB9 11 SG   polymer     1 1 63  ? ? ? 
PRD_001172 N11 N11 N 0 1 N N N 108.671 -2.725 -12.161 ? ? ? ALA 12 N    polymer     1 1 64  ? ? ? 
PRD_001172 C38 C38 C 0 1 N N S 107.692 -3.792 -12.362 ? ? ? ALA 12 CA   polymer     1 1 65  ? ? ? 
PRD_001172 C39 C39 C 0 1 N N N 106.720 -3.438 -13.483 ? ? ? ALA 12 C    polymer     1 1 66  ? ? ? 
PRD_001172 O11 O11 O 0 1 N N N 105.788 -4.189 -13.771 ? ? ? ALA 12 O    polymer     1 1 67  ? ? ? 
PRD_001172 C40 C40 C 0 1 N N N 106.893 -4.058 -11.072 ? ? ? ALA 12 CB   polymer     1 1 68  ? ? ? 
PRD_001172 N12 N12 N 0 1 N N N 106.939 -2.291 -14.117 ? ? ? NH2 13 N    polymer     1 1 69  ? ? ? 
PRD_001172 C41 C41 C 0 1 N N N 111.543 5.817  -1.946  ? ? ? NO1 14 C    non-polymer 2 2 70  ? ? ? 
PRD_001172 O12 O12 O 0 1 N N N 111.524 4.984  -1.041  ? ? ? NO1 14 O    non-polymer 2 2 71  ? ? ? 
PRD_001172 C42 C42 C 0 1 N N N 112.322 6.793  0.867   ? ? ? NO1 14 CB   non-polymer 2 2 72  ? ? ? 
PRD_001172 C43 C43 C 0 1 Y N N 112.574 7.563  -0.413  ? ? ? NO1 14 CG   non-polymer 2 2 73  ? ? ? 
PRD_001172 C44 C44 C 0 1 Y N N 112.082 7.195  -1.630  ? ? ? NO1 14 CD1  non-polymer 2 2 74  ? ? ? 
PRD_001172 N13 N13 N 0 1 Y N N 112.215 8.223  -2.527  ? ? ? NO1 14 NE1  non-polymer 2 2 75  ? ? ? 
PRD_001172 C45 C45 C 0 1 Y N N 113.212 8.845  -0.612  ? ? ? NO1 14 CD2  non-polymer 2 2 76  ? ? ? 
PRD_001172 C46 C46 C 0 1 Y N N 112.933 9.232  -1.944  ? ? ? NO1 14 CE2  non-polymer 2 2 77  ? ? ? 
PRD_001172 C47 C47 C 0 1 Y N N 113.954 9.739  0.193   ? ? ? NO1 14 CE3  non-polymer 2 2 78  ? ? ? 
PRD_001172 C48 C48 C 0 1 Y N N 113.356 10.450 -2.478  ? ? ? NO1 14 CZ2  non-polymer 2 2 79  ? ? ? 
PRD_001172 C49 C49 C 0 1 Y N N 114.374 10.943 -0.345  ? ? ? NO1 14 CZ3  non-polymer 2 2 80  ? ? ? 
PRD_001172 C50 C50 C 0 1 Y N N 114.073 11.288 -1.668  ? ? ? NO1 14 CH2  non-polymer 2 2 81  ? ? ? 
PRD_001172 C51 C51 C 0 1 N N N 114.433 9.348  1.579   ? ? ? NO1 14 CF   non-polymer 2 2 82  ? ? ? 
PRD_001172 H1  H1  H 0 1 N N N 112.655 3.878  -9.389  ? ? ? SER 1  HA   polymer     1 1 83  ? ? ? 
PRD_001172 H2  H2  H 0 1 N N N 110.118 4.183  -10.171 ? ? ? SER 1  HB2  polymer     1 1 84  ? ? ? 
PRD_001172 H3  H3  H 0 1 N N N 111.767 4.518  -10.800 ? ? ? SER 1  HB3  polymer     1 1 85  ? ? ? 
PRD_001172 H4  H4  H 0 1 N N N 113.307 5.819  -8.549  ? ? ? BB9 2  H    polymer     1 1 86  ? ? ? 
PRD_001172 H5  H5  H 0 1 N N N 110.622 7.591  -6.298  ? ? ? BB9 2  HB   polymer     1 1 87  ? ? ? 
PRD_001172 H6  H6  H 0 1 N N N 114.881 6.256  -6.938  ? ? ? THR 3  H    polymer     1 1 88  ? ? ? 
PRD_001172 H7  H7  H 0 1 N N N 115.730 8.730  -5.750  ? ? ? THR 3  HA   polymer     1 1 89  ? ? ? 
PRD_001172 H8  H8  H 0 1 N N N 114.175 7.792  -3.971  ? ? ? THR 3  HB   polymer     1 1 90  ? ? ? 
PRD_001172 H9  H9  H 0 1 N N N 116.927 8.278  -3.481  ? ? ? THR 3  HG1  polymer     1 1 91  ? ? ? 
PRD_001172 H10 H10 H 0 0 N N N 115.052 6.015  -2.491  ? ? ? THR 3  HG21 polymer     1 1 92  ? ? ? 
PRD_001172 H11 H11 H 0 0 N N N 114.717 5.401  -4.146  ? ? ? THR 3  HG22 polymer     1 1 93  ? ? ? 
PRD_001172 H12 H12 H 0 0 N N N 116.407 5.733  -3.636  ? ? ? THR 3  HG23 polymer     1 1 94  ? ? ? 
PRD_001172 H13 H13 H 0 1 N N N 116.248 5.827  -7.219  ? ? ? DBU 4  H    polymer     1 1 95  ? ? ? 
PRD_001172 H14 H14 H 0 1 N N N 119.403 3.912  -7.623  ? ? ? DBU 4  HB   polymer     1 1 96  ? ? ? 
PRD_001172 H15 H15 H 0 1 N N N 118.215 4.017  -9.699  ? ? ? DBU 4  HG1  polymer     1 1 97  ? ? ? 
PRD_001172 H16 H16 H 0 1 N N N 116.699 4.196  -8.751  ? ? ? DBU 4  HG2  polymer     1 1 98  ? ? ? 
PRD_001172 H17 H17 H 0 1 N N N 117.643 5.651  -9.218  ? ? ? DBU 4  HG3  polymer     1 1 99  ? ? ? 
PRD_001172 H18 H18 H 0 1 N N N 117.643 3.988  -3.994  ? ? ? BB9 5  H    polymer     1 1 100 ? ? ? 
PRD_001172 H19 H19 H 0 1 N N N 121.442 4.171  -3.047  ? ? ? BB9 5  HB   polymer     1 1 101 ? ? ? 
PRD_001172 H20 H20 H 0 1 N N N 117.050 4.493  -2.057  ? ? ? 3GL 6  H2   polymer     1 1 102 ? ? ? 
PRD_001172 H21 H21 H 0 1 N N N 118.116 3.670  0.607   ? ? ? 3GL 6  HA   polymer     1 1 103 ? ? ? 
PRD_001172 H22 H22 H 0 0 N N N 117.203 5.427  1.743   ? ? ? 3GL 6  HB1C polymer     1 1 104 ? ? ? 
PRD_001172 H23 H23 H 0 0 N N N 117.536 6.261  0.187   ? ? ? 3GL 6  HB2C polymer     1 1 105 ? ? ? 
PRD_001172 H24 H24 H 0 1 N N N 114.942 5.432  1.429   ? ? ? 3GL 6  HG   polymer     1 1 106 ? ? ? 
PRD_001172 H25 H25 H 0 1 N N N 114.915 6.107  -1.271  ? ? ? 3GL 6  HH   polymer     1 1 107 ? ? ? 
PRD_001172 H26 H26 H 0 1 N N N 115.540 3.018  -1.851  ? ? ? BB9 7  H    polymer     1 1 108 ? ? ? 
PRD_001172 H27 H27 H 0 1 N N N 114.216 0.281  0.634   ? ? ? BB9 7  HB   polymer     1 1 109 ? ? ? 
PRD_001172 H28 H28 H 0 1 N N N 113.593 3.348  -2.660  ? ? ? CYS 8  H    polymer     1 1 110 ? ? ? 
PRD_001172 H29 H29 H 0 1 N N N 111.323 1.486  -3.286  ? ? ? CYS 8  HA   polymer     1 1 111 ? ? ? 
PRD_001172 H30 H30 H 0 1 N N N 110.138 3.479  -4.218  ? ? ? CYS 8  HB2  polymer     1 1 112 ? ? ? 
PRD_001172 H31 H31 H 0 1 N N N 110.397 3.554  -2.442  ? ? ? CYS 8  HB3  polymer     1 1 113 ? ? ? 
PRD_001172 H32 H32 H 0 1 N N N 111.389 3.376  -6.132  ? ? ? BB9 9  H    polymer     1 1 114 ? ? ? 
PRD_001172 H33 H33 H 0 1 N N N 114.708 1.802  -7.545  ? ? ? BB9 9  HB   polymer     1 1 115 ? ? ? 
PRD_001172 H34 H34 H 0 1 N N N 112.049 2.899  -11.502 ? ? ? MH6 10 HB3  polymer     1 1 116 ? ? ? 
PRD_001172 H35 H35 H 0 1 N N N 110.277 3.703  -12.549 ? ? ? MH6 10 HG   polymer     1 1 117 ? ? ? 
PRD_001172 H36 H36 H 0 1 N N N 109.537 -0.150 -11.787 ? ? ? BB9 11 H    polymer     1 1 118 ? ? ? 
PRD_001172 H37 H37 H 0 1 N N N 112.171 -1.882 -14.128 ? ? ? BB9 11 HB   polymer     1 1 119 ? ? ? 
PRD_001172 H38 H38 H 0 1 N N N 108.526 -2.058 -11.430 ? ? ? ALA 12 H    polymer     1 1 120 ? ? ? 
PRD_001172 H39 H39 H 0 1 N N N 108.217 -4.718 -12.638 ? ? ? ALA 12 HA   polymer     1 1 121 ? ? ? 
PRD_001172 H40 H40 H 0 1 N N N 106.165 -4.863 -11.250 ? ? ? ALA 12 HB1  polymer     1 1 122 ? ? ? 
PRD_001172 H41 H41 H 0 1 N N N 107.582 -4.358 -10.269 ? ? ? ALA 12 HB2  polymer     1 1 123 ? ? ? 
PRD_001172 H42 H42 H 0 1 N N N 106.361 -3.142 -10.775 ? ? ? ALA 12 HB3  polymer     1 1 124 ? ? ? 
PRD_001172 H43 H43 H 0 1 N N N 106.334 -2.008 -14.861 ? ? ? NH2 13 HN1  polymer     1 1 125 ? ? ? 
PRD_001172 H44 H44 H 0 1 N N N 107.709 -1.711 -13.850 ? ? ? NH2 13 HN2  polymer     1 1 126 ? ? ? 
PRD_001172 H45 H45 H 0 0 N N N 113.143 6.081  1.035   ? ? ? NO1 14 HB1C non-polymer 2 2 127 ? ? ? 
PRD_001172 H46 H46 H 0 0 N N N 112.267 7.495  1.712   ? ? ? NO1 14 HB2C non-polymer 2 2 128 ? ? ? 
PRD_001172 H47 H47 H 0 0 N N N 111.372 6.244  0.784   ? ? ? NO1 14 HB3C non-polymer 2 2 129 ? ? ? 
PRD_001172 H48 H48 H 0 1 N N N 111.847 8.234  -3.457  ? ? ? NO1 14 HE1  non-polymer 2 2 130 ? ? ? 
PRD_001172 H49 H49 H 0 1 N N N 113.125 10.722 -3.497  ? ? ? NO1 14 HZ2  non-polymer 2 2 131 ? ? ? 
PRD_001172 H50 H50 H 0 1 N N N 114.943 11.628 0.266   ? ? ? NO1 14 HZ3  non-polymer 2 2 132 ? ? ? 
PRD_001172 H51 H51 H 0 0 N N N 115.385 9.855  1.793   ? ? ? NO1 14 HF1C non-polymer 2 2 133 ? ? ? 
PRD_001172 H52 H52 H 0 0 N N N 113.682 9.649  2.324   ? ? ? NO1 14 HF2C non-polymer 2 2 134 ? ? ? 
PRD_001172 H53 H53 H 0 1 N N N 114.414 12.236 -2.058  ? ? ? NO1 14 HH2  non-polymer 2 2 135 ? ? ? 
# 
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_001172 C1  C2  SING N N 1   
PRD_001172 C1  C3  SING N N 2   
PRD_001172 C1  H1  SING N N 3   
PRD_001172 C3  H2  SING N N 4   
PRD_001172 C3  H3  SING N N 5   
PRD_001172 N1  C4  SING N N 6   
PRD_001172 C4  C5  SING N N 7   
PRD_001172 C4  C6  DOUB N N 8   
PRD_001172 C5  O1  DOUB N N 9   
PRD_001172 C6  S1  SING N N 10  
PRD_001172 N1  H4  SING N N 11  
PRD_001172 C6  H5  SING N N 12  
PRD_001172 N2  C7  SING N N 13  
PRD_001172 N2  H6  SING N N 14  
PRD_001172 C7  C8  SING N N 15  
PRD_001172 C7  C9  SING N N 16  
PRD_001172 C7  H7  SING N N 17  
PRD_001172 C8  O2  DOUB N N 18  
PRD_001172 C9  O3  SING N N 19  
PRD_001172 C9  C10 SING N N 20  
PRD_001172 C9  H8  SING N N 21  
PRD_001172 O3  H9  SING N N 22  
PRD_001172 C10 H10 SING N N 23  
PRD_001172 C10 H11 SING N N 24  
PRD_001172 C10 H12 SING N N 25  
PRD_001172 N3  C11 SING N N 26  
PRD_001172 N3  H13 SING N N 27  
PRD_001172 C11 C12 DOUB N Z 28  
PRD_001172 C11 C14 SING N N 29  
PRD_001172 C12 C13 SING N N 30  
PRD_001172 C12 H14 SING N N 31  
PRD_001172 C13 H15 SING N N 32  
PRD_001172 C13 H16 SING N N 33  
PRD_001172 C13 H17 SING N N 34  
PRD_001172 N4  C15 SING N N 35  
PRD_001172 C15 C16 SING N N 36  
PRD_001172 C15 C17 DOUB N N 37  
PRD_001172 C16 O4  DOUB N N 38  
PRD_001172 C17 S2  SING N N 39  
PRD_001172 N4  H18 SING N N 40  
PRD_001172 C17 H19 SING N N 41  
PRD_001172 N5  C18 SING N N 42  
PRD_001172 C18 C19 SING N N 43  
PRD_001172 C18 C20 SING N N 44  
PRD_001172 C20 C21 SING N N 45  
PRD_001172 C21 O5  SING N N 46  
PRD_001172 C21 C22 SING N N 47  
PRD_001172 C22 O6  SING N N 48  
PRD_001172 C22 O7  DOUB N N 49  
PRD_001172 N5  H20 SING N N 50  
PRD_001172 C18 H21 SING N N 51  
PRD_001172 C20 H22 SING N N 52  
PRD_001172 C20 H23 SING N N 53  
PRD_001172 C21 H24 SING N N 54  
PRD_001172 O5  H25 SING N N 55  
PRD_001172 N6  C23 SING N N 56  
PRD_001172 C23 C24 SING N N 57  
PRD_001172 C23 C25 DOUB N N 58  
PRD_001172 C24 O8  DOUB N N 59  
PRD_001172 C25 S3  SING N N 60  
PRD_001172 N6  H26 SING N N 61  
PRD_001172 C25 H27 SING N N 62  
PRD_001172 N7  C26 SING N N 63  
PRD_001172 N7  H28 SING N N 64  
PRD_001172 C26 C27 SING N N 65  
PRD_001172 C26 C28 SING N N 66  
PRD_001172 C26 H29 SING N N 67  
PRD_001172 C28 S4  SING N N 68  
PRD_001172 C28 H30 SING N N 69  
PRD_001172 C28 H31 SING N N 70  
PRD_001172 N8  C29 SING N N 71  
PRD_001172 C29 C30 SING N N 72  
PRD_001172 C29 C31 DOUB N N 73  
PRD_001172 C31 S5  SING N N 74  
PRD_001172 N8  H32 SING N N 75  
PRD_001172 C31 H33 SING N N 76  
PRD_001172 N9  C32 DOUB N N 77  
PRD_001172 C32 C33 SING N N 78  
PRD_001172 C32 C34 SING N N 79  
PRD_001172 C34 O9  SING N N 80  
PRD_001172 C34 H34 SING N N 81  
PRD_001172 O9  H35 SING N N 82  
PRD_001172 N10 C35 SING N N 83  
PRD_001172 C35 C36 SING N N 84  
PRD_001172 C35 C37 DOUB N N 85  
PRD_001172 C36 O10 DOUB N N 86  
PRD_001172 C37 S6  SING N N 87  
PRD_001172 N10 H36 SING N N 88  
PRD_001172 C37 H37 SING N N 89  
PRD_001172 N11 C38 SING N N 90  
PRD_001172 N11 H38 SING N N 91  
PRD_001172 C38 C39 SING N N 92  
PRD_001172 C38 C40 SING N N 93  
PRD_001172 C38 H39 SING N N 94  
PRD_001172 C39 O11 DOUB N N 95  
PRD_001172 C40 H40 SING N N 96  
PRD_001172 C40 H41 SING N N 97  
PRD_001172 C40 H42 SING N N 98  
PRD_001172 N12 H43 SING N N 99  
PRD_001172 N12 H44 SING N N 100 
PRD_001172 C41 O12 DOUB N N 101 
PRD_001172 C41 C44 SING N N 102 
PRD_001172 C42 C43 SING N N 103 
PRD_001172 C43 C44 DOUB Y N 104 
PRD_001172 C43 C45 SING Y N 105 
PRD_001172 C44 N13 SING Y N 106 
PRD_001172 N13 C46 SING Y N 107 
PRD_001172 C45 C46 SING Y N 108 
PRD_001172 C45 C47 DOUB Y N 109 
PRD_001172 C46 C48 DOUB Y N 110 
PRD_001172 C47 C49 SING Y N 111 
PRD_001172 C47 C51 SING N N 112 
PRD_001172 C48 C50 SING Y N 113 
PRD_001172 C49 C50 DOUB Y N 114 
PRD_001172 C42 H45 SING N N 115 
PRD_001172 C42 H46 SING N N 116 
PRD_001172 C42 H47 SING N N 117 
PRD_001172 N13 H48 SING N N 118 
PRD_001172 C48 H49 SING N N 119 
PRD_001172 C49 H50 SING N N 120 
PRD_001172 C51 H51 SING N N 121 
PRD_001172 C51 H52 SING N N 122 
PRD_001172 C50 H53 SING N N 123 
PRD_001172 C1  C30 SING N N 124 
PRD_001172 C2  N1  SING N N 125 
PRD_001172 C2  S1  SING N N 126 
PRD_001172 C3  C34 SING N N 127 
PRD_001172 C5  N2  SING N N 128 
PRD_001172 C8  N3  SING N N 129 
PRD_001172 C14 N4  SING N N 130 
PRD_001172 C14 S2  SING N N 131 
PRD_001172 C16 N5  SING N N 132 
PRD_001172 C19 S3  SING N N 133 
PRD_001172 C19 N6  SING N N 134 
PRD_001172 C24 N7  SING N N 135 
PRD_001172 C27 N8  SING N N 136 
PRD_001172 C27 S5  SING N N 137 
PRD_001172 C30 N9  SING N N 138 
PRD_001172 C33 N10 SING N N 139 
PRD_001172 C33 S6  SING N N 140 
PRD_001172 C36 N11 SING N N 141 
PRD_001172 C39 N12 SING N N 142 
PRD_001172 O6  C51 SING N N 143 
PRD_001172 S4  C41 SING N N 144 
# 
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_001172 SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C=1NC(SC=1)C7=NC6C=2NC(SC=2)C%10NC(=O)C3=CSC(N3)C(NC(=O)C=4NC(SC=4)/C(=C/C)NC(=O)C(NC(=O)C=5NC(SC=5)C6CC7O)C(O)C)CC(O)C(=O)OCc8cccc9c8c(c(n9)C(=O)SC%10)C)C"                                                                                                                                                                                                                                                                                                                                  
PRD_001172 InChI            InChI                1.03  "InChI=1S/C51H59N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-8,12-16,19-20,22,25,31-33,36-37,45-49,54,58-62,65-67H,9-11,17H2,1-4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t19-,20+,22?,25-,31-,32?,33-,36-,37?,45?,46?,47?,48?,49?/m0/s1" 
PRD_001172 InChIKey         InChI                1.03  QFWCIGZYXARNIT-SKQQRVKCSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001172 SMILES_CANONICAL CACTVS               3.370 "C\C=C1/NC(=O)[C@@H](NC(=O)C2=CS[C](N2)[C@H]3C[C@@H](O)C(=N[C]3C4=CS[C](N4)[C@@H]5CSC(=O)c6[nH]c7cccc(COC(=O)[C@@H](O)C[C@H](NC(=O)C8=CS[C]1N8)[C]9NC(=CS9)C(=O)N5)c7c6C)[C]%10NC(=CS%10)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                   
PRD_001172 SMILES           CACTVS               3.370 "CC=C1NC(=O)[CH](NC(=O)C2=CS[C](N2)[CH]3C[CH](O)C(=N[C]3C4=CS[C](N4)[CH]5CSC(=O)c6[nH]c7cccc(COC(=O)[CH](O)C[CH](NC(=O)C8=CS[C]1N8)[C]9NC(=CS9)C(=O)N5)c7c6C)[C]%10NC(=CS%10)C(=O)N[CH](C)C(N)=O)[CH](C)O"                                                                                                                                                                                                                                                                                                   
PRD_001172 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C\1/[C]2NC(=CS2)C(=O)N[C@H]3C[C@@H](C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SC[C@@H]([C]6NC(=CS6)[C]7[C@H](CC(C(=N7)[C]8NC(=CS8)C(=O)N[C@@H](C)C(=O)N)O)[C]9NC(=CS9)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)C1=CS[C]3N1)C)O"                                                                                                                                                                                                                                                                                        
PRD_001172 SMILES           "OpenEye OEToolkits" 1.7.6 "CC=C1[C]2NC(=CS2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC([C]6NC(=CS6)[C]7C(CC(C(=N7)[C]8NC(=CS8)C(=O)NC(C)C(=O)N)O)[C]9NC(=CS9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)C1=CS[C]3N1)C)O"                                                                                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001172 
_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        "(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-{(1S,2R,6S,9R,11S,12S,18S,21Z,22R,28S,30S,50S)-21-ethylidene-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decaazanonacyclo[26.16.6.1~2,5~.1~12,15~.1~22,25~.1~38,41~.1~47,50~.0~6,11~.0~34,39~]pentapentaconta-4,7,14,24,34,36,38,40,47-nonaen-8-yl}-2,3-dihydro-1,3-thiazole-4-carboxamide (non-preferred name)" 
# 
