data_PRDCC_000505
# 
_chem_comp.id                                    PRD_000505 
_chem_comp.name                                  Quinupristin 
_chem_comp.formula                               "C53 H67 N9 O10 S" 
_chem_comp.formula_weight                        1022.218 
_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_000505 N1  N1  N 0 1 Y N N 71.111 127.857 90.037 9.210   1.308  -0.488 MHW 1 N    polymer 1 1 1   ? ? ? 
PRD_000505 C1  C1  C 0 1 Y N N 72.080 127.042 89.405 8.851   1.169  0.783  MHW 1 CA   polymer 1 1 2   ? ? ? 
PRD_000505 C2  C2  C 0 1 N N N 73.499 127.174 89.913 7.422   1.246  1.155  MHW 1 C    polymer 1 1 3   ? ? ? 
PRD_000505 O1  O1  O 0 1 N N N 74.444 126.511 89.444 7.089   1.119  2.318  MHW 1 O    polymer 1 1 4   ? ? ? 
PRD_000505 C3  C3  C 0 1 Y N N 71.706 126.135 88.328 9.816   0.949  1.772  MHW 1 CB   polymer 1 1 5   ? ? ? 
PRD_000505 O2  O2  O 0 1 N N N 72.561 125.335 87.687 9.452   0.806  3.071  MHW 1 OG1  polymer 1 1 6   ? ? ? 
PRD_000505 C4  C4  C 0 1 Y N N 70.309 126.118 87.947 11.157  0.879  1.401  MHW 1 CG2  polymer 1 1 7   ? ? ? 
PRD_000505 C5  C5  C 0 1 Y N N 69.372 126.940 88.596 11.479  1.031  0.065  MHW 1 CD   polymer 1 1 8   ? ? ? 
PRD_000505 C6  C6  C 0 1 Y N N 69.810 127.801 89.645 10.469  1.246  -0.861 MHW 1 CE   polymer 1 1 9   ? ? ? 
PRD_000505 N2  N2  N 0 1 N N N 73.689 128.047 90.892 6.489   1.457  0.206  THR 2 N    polymer 1 1 10  ? ? ? 
PRD_000505 C7  C7  C 0 1 N N S 74.912 128.378 91.540 5.073   1.534  0.575  THR 2 CA   polymer 1 1 11  ? ? ? 
PRD_000505 C8  C8  C 0 1 N N N 74.789 128.341 93.114 4.495   0.146  0.632  THR 2 C    polymer 1 1 12  ? ? ? 
PRD_000505 O3  O3  O 0 1 N N N 75.477 129.104 93.767 3.524   -0.087 1.321  THR 2 O    polymer 1 1 13  ? ? ? 
PRD_000505 C9  C9  C 0 1 N N R 75.295 129.795 91.055 4.321   2.364  -0.465 THR 2 CB   polymer 1 1 14  ? ? ? 
PRD_000505 O4  O4  O 0 1 N N N 74.237 130.665 91.587 2.939   2.542  -0.055 THR 2 OG1  polymer 1 1 15  ? ? ? 
PRD_000505 C10 C10 C 0 1 N N N 75.435 129.886 89.496 4.360   1.643  -1.815 THR 2 CG2  polymer 1 1 16  ? ? ? 
PRD_000505 N3  N3  N 0 1 N N N 73.919 127.445 93.680 5.076   -0.850 -0.103 DBB 3 N    polymer 1 1 17  ? ? ? 
PRD_000505 C11 C11 C 0 1 N N R 73.745 127.324 95.170 4.440   -2.180 0.052  DBB 3 CA   polymer 1 1 18  ? ? ? 
PRD_000505 C12 C12 C 0 1 N N N 72.390 127.989 95.586 3.244   -2.254 -0.860 DBB 3 C    polymer 1 1 19  ? ? ? 
PRD_000505 O5  O5  O 0 1 N N N 71.312 127.436 95.227 2.912   -1.286 -1.512 DBB 3 O    polymer 1 1 20  ? ? ? 
PRD_000505 C13 C13 C 0 1 N N N 73.818 125.842 95.597 5.442   -3.274 -0.325 DBB 3 CB   polymer 1 1 21  ? ? ? 
PRD_000505 C14 C14 C 0 1 N N N 75.230 125.329 95.803 6.804   -2.954 0.293  DBB 3 CG   polymer 1 1 22  ? ? ? 
PRD_000505 N4  N4  N 0 1 N N N 72.413 129.193 96.354 2.543   -3.406 -0.947 PRO 4 N    polymer 1 1 23  ? ? ? 
PRD_000505 C15 C15 C 0 1 N N S 71.172 129.917 96.808 1.380   -3.625 -1.808 PRO 4 CA   polymer 1 1 24  ? ? ? 
PRD_000505 C16 C16 C 0 1 N N N 70.309 130.341 95.560 0.233   -2.751 -1.363 PRO 4 C    polymer 1 1 25  ? ? ? 
PRD_000505 O6  O6  O 0 1 N N N 70.946 130.467 94.469 -0.112  -2.706 -0.201 PRO 4 O    polymer 1 1 26  ? ? ? 
PRD_000505 C17 C17 C 0 1 N N N 71.671 131.136 97.586 0.981   -5.098 -1.704 PRO 4 CB   polymer 1 1 27  ? ? ? 
PRD_000505 C18 C18 C 0 1 N N N 73.064 130.791 98.038 2.079   -5.782 -0.875 PRO 4 CG   polymer 1 1 28  ? ? ? 
PRD_000505 C19 C19 C 0 1 N N N 73.595 129.960 96.849 2.832   -4.628 -0.196 PRO 4 CD   polymer 1 1 29  ? ? ? 
PRD_000505 N5  N5  N 0 1 N N N 68.924 130.557 95.641 -0.402  -2.009 -2.325 MHU 5 N    polymer 1 1 30  ? ? ? 
PRD_000505 C20 C20 C 0 1 N N S 68.218 130.950 94.319 -1.567  -1.228 -1.847 MHU 5 CA   polymer 1 1 31  ? ? ? 
PRD_000505 C21 C21 C 0 1 N N N 68.466 132.419 94.044 -1.427  0.191  -2.324 MHU 5 C    polymer 1 1 32  ? ? ? 
PRD_000505 O7  O7  O 0 1 N N N 68.052 133.239 94.927 -0.680  0.437  -3.248 MHU 5 O    polymer 1 1 33  ? ? ? 
PRD_000505 C22 C22 C 0 1 N N N 66.613 130.724 94.276 -1.610  -1.254 -0.318 MHU 5 CB   polymer 1 1 34  ? ? ? 
PRD_000505 C23 C23 C 0 1 Y N N 65.823 131.455 93.155 -2.322  -2.499 0.144  MHU 5 CG   polymer 1 1 35  ? ? ? 
PRD_000505 C24 C24 C 0 1 Y N N 65.554 130.843 91.863 -1.878  -3.170 1.269  MHU 5 CD1  polymer 1 1 36  ? ? ? 
PRD_000505 C25 C25 C 0 1 Y N N 64.827 131.504 90.826 -2.528  -4.312 1.695  MHU 5 CE1  polymer 1 1 37  ? ? ? 
PRD_000505 C26 C26 C 0 1 Y N N 64.313 132.849 91.029 -3.628  -4.786 0.992  MHU 5 CZ   polymer 1 1 38  ? ? ? 
PRD_000505 C27 C27 C 0 1 Y N N 64.581 133.481 92.330 -4.071  -4.110 -0.138 MHU 5 CE2  polymer 1 1 39  ? ? ? 
PRD_000505 C28 C28 C 0 1 Y N N 65.325 132.766 93.356 -3.420  -2.966 -0.555 MHU 5 CD2  polymer 1 1 40  ? ? ? 
PRD_000505 N6  N6  N 0 1 N N N 63.580 133.561 90.048 -4.287  -5.941 1.419  MHU 5 NZ   polymer 1 1 41  ? ? ? 
PRD_000505 C29 C29 C 0 1 N N N 63.076 134.906 90.318 -3.901  -6.581 2.680  MHU 5 CZ1  polymer 1 1 42  ? ? ? 
PRD_000505 C30 C30 C 0 1 N N N 63.334 132.978 88.779 -5.364  -6.513 0.607  MHU 5 CZ2  polymer 1 1 43  ? ? ? 
PRD_000505 C31 C31 C 0 1 N N N 68.120 130.422 96.918 0.039   -1.990 -3.722 MHU 5 CM   polymer 1 1 44  ? ? ? 
PRD_000505 N7  N7  N 0 1 N N N 69.097 132.829 92.874 -2.114  1.194  -1.745 MHV 6 N    polymer 1 1 45  ? ? ? 
PRD_000505 C32 C32 C 0 1 N N S 69.664 131.998 91.677 -1.843  2.573  -2.153 MHV 6 CA   polymer 1 1 46  ? ? ? 
PRD_000505 C33 C33 C 0 1 N N N 71.160 132.487 91.379 -1.154  3.293  -1.021 MHV 6 C    polymer 1 1 47  ? ? ? 
PRD_000505 O8  O8  O 0 1 N N N 71.502 132.997 90.296 -1.705  3.457  0.046  MHV 6 O    polymer 1 1 48  ? ? ? 
PRD_000505 C34 C34 C 0 1 N N N 68.706 132.245 90.467 -3.142  3.272  -2.527 MHV 6 CB   polymer 1 1 49  ? ? ? 
PRD_000505 C35 C35 C 0 1 N N N 68.520 133.796 90.266 -4.225  2.954  -1.531 MHV 6 CG   polymer 1 1 50  ? ? ? 
PRD_000505 O9  O9  O 0 1 N N N 68.680 134.284 89.159 -4.906  3.838  -1.068 MHV 6 OD1  polymer 1 1 51  ? ? ? 
PRD_000505 C36 C36 C 0 1 N N N 68.331 134.660 91.534 -4.453  1.520  -1.116 MHV 6 CD2  polymer 1 1 52  ? ? ? 
PRD_000505 C37 C37 C 0 1 N N N 69.269 134.291 92.696 -3.107  0.913  -0.707 MHV 6 CE   polymer 1 1 53  ? ? ? 
PRD_000505 C38 C38 C 0 1 N N N 74.533 131.938 91.816 2.369   3.725  -0.339 004 7 C    polymer 1 1 54  ? ? ? 
PRD_000505 N8  N8  N 0 1 N N N 72.027 132.348 92.399 0.119   3.754  -1.241 004 7 N    polymer 1 1 55  ? ? ? 
PRD_000505 O10 O10 O 0 1 N N N 75.622 132.442 91.605 3.022   4.596  -0.864 004 7 O    polymer 1 1 56  ? ? ? 
PRD_000505 C39 C39 C 0 1 N N S 73.423 132.779 92.383 0.919   3.972  -0.007 004 7 CA   polymer 1 1 57  ? ? ? 
PRD_000505 C40 C40 C 0 1 Y N N 73.704 133.253 93.881 0.472   3.012  1.066  004 7 CB   polymer 1 1 58  ? ? ? 
PRD_000505 C41 C41 C 0 1 Y N N 73.982 134.227 96.607 -0.349  1.252  3.033  004 7 CE   polymer 1 1 59  ? ? ? 
PRD_000505 C42 C42 C 0 1 Y N N 72.846 134.563 95.833 -0.223  2.598  3.319  004 7 CD1  polymer 1 1 60  ? ? ? 
PRD_000505 C43 C43 C 0 1 Y N N 74.960 133.429 96.037 -0.069  0.786  1.762  004 7 CD2  polymer 1 1 61  ? ? ? 
PRD_000505 C44 C44 C 0 1 Y N N 72.722 134.078 94.502 0.186   3.479  2.335  004 7 CG1  polymer 1 1 62  ? ? ? 
PRD_000505 C45 C45 C 0 1 Y N N 74.830 132.935 94.672 0.341   1.666  0.778  004 7 CG2  polymer 1 1 63  ? ? ? 
PRD_000505 N9  N9  N 0 1 N N N 66.294 140.004 88.645 -9.604  0.124  1.472  MHT 8 N1   polymer 1 1 64  ? ? ? 
PRD_000505 C46 C46 C 0 1 N N N 65.990 139.277 89.910 -8.180  0.486  1.459  MHT 8 C2   polymer 1 1 65  ? ? ? 
PRD_000505 C47 C47 C 0 1 N N R 67.260 138.505 90.457 -8.035  1.959  1.064  MHT 8 C3   polymer 1 1 66  ? ? ? 
PRD_000505 C48 C48 C 0 1 N N N 68.444 138.772 89.491 -9.430  2.546  0.817  MHT 8 C4   polymer 1 1 67  ? ? ? 
PRD_000505 C49 C49 C 0 1 N N N 68.093 138.297 88.041 -10.110 1.740  -0.297 MHT 8 C5   polymer 1 1 68  ? ? ? 
PRD_000505 C50 C50 C 0 1 N N N 66.754 139.026 87.611 -10.199 0.274  0.136  MHT 8 C6   polymer 1 1 69  ? ? ? 
PRD_000505 C51 C51 C 0 1 N N N 67.367 141.022 88.899 -10.341 0.914  2.468  MHT 8 C7   polymer 1 1 70  ? ? ? 
PRD_000505 C52 C52 C 0 1 N N N 68.666 140.331 89.503 -10.256 2.398  2.102  MHT 8 C8   polymer 1 1 71  ? ? ? 
PRD_000505 S1  S1  S 0 1 N N N 66.836 136.727 90.617 -7.046  2.086  -0.452 MHT 8 S3   polymer 1 1 72  ? ? ? 
PRD_000505 C53 C53 C 0 1 N N N 68.422 136.172 91.261 -5.419  1.476  0.070  MHT 8 CM   polymer 1 1 73  ? ? ? 
PRD_000505 H1  H1  H 0 1 N N N 69.086 128.428 90.144 10.720  1.364  -1.904 MHW 1 HE   polymer 1 1 74  ? ? ? 
PRD_000505 H2  H2  H 0 1 N N N 73.434 125.454 88.042 9.268   -0.107 3.330  MHW 1 HG1  polymer 1 1 75  ? ? ? 
PRD_000505 H3  H3  H 0 1 N N N 69.982 125.464 87.152 11.927  0.711  2.140  MHW 1 HG2  polymer 1 1 76  ? ? ? 
PRD_000505 H4  H4  H 0 1 N N N 68.332 126.920 88.304 12.509  0.982  -0.256 MHW 1 HD   polymer 1 1 77  ? ? ? 
PRD_000505 H5  H5  H 0 1 N N N 72.875 128.531 91.214 6.755   1.559  -0.721 THR 2 H    polymer 1 1 78  ? ? ? 
PRD_000505 H6  H6  H 0 1 N N N 75.705 127.677 91.240 4.978   2.006  1.553  THR 2 HA   polymer 1 1 79  ? ? ? 
PRD_000505 H7  H7  H 0 1 N N N 76.260 130.071 91.505 4.798   3.339  -0.564 THR 2 HB   polymer 1 1 80  ? ? ? 
PRD_000505 H8  H8  H 0 0 N N N 75.708 130.913 89.211 3.889   0.665  -1.718 THR 2 HG21 polymer 1 1 81  ? ? ? 
PRD_000505 H9  H9  H 0 0 N N N 76.218 129.192 89.157 3.824   2.234  -2.558 THR 2 HG22 polymer 1 1 82  ? ? ? 
PRD_000505 H10 H10 H 0 0 N N N 74.478 129.617 89.026 5.396   1.518  -2.129 THR 2 HG23 polymer 1 1 83  ? ? ? 
PRD_000505 H11 H11 H 0 1 N N N 73.381 126.851 93.082 5.841   -0.698 -0.680 DBB 3 H2   polymer 1 1 84  ? ? ? 
PRD_000505 H12 H12 H 0 1 N N N 74.560 127.869 95.669 4.121   -2.314 1.086  DBB 3 HA   polymer 1 1 85  ? ? ? 
PRD_000505 H13 H13 H 0 1 N N N 73.267 125.727 96.542 5.089   -4.234 0.050  DBB 3 HB2  polymer 1 1 86  ? ? ? 
PRD_000505 H14 H14 H 0 1 N N N 73.339 125.233 94.816 5.537   -3.321 -1.410 DBB 3 HB3  polymer 1 1 87  ? ? ? 
PRD_000505 H15 H15 H 0 1 N N N 75.196 124.272 96.104 7.157   -1.993 -0.083 DBB 3 HG1  polymer 1 1 88  ? ? ? 
PRD_000505 H16 H16 H 0 1 N N N 75.795 125.425 94.864 6.709   -2.907 1.378  DBB 3 HG2  polymer 1 1 89  ? ? ? 
PRD_000505 H17 H17 H 0 1 N N N 75.723 125.919 96.590 7.517   -3.733 0.024  DBB 3 HG3  polymer 1 1 90  ? ? ? 
PRD_000505 H18 H18 H 0 1 N N N 70.571 129.271 97.465 1.636   -3.383 -2.842 PRO 4 HA   polymer 1 1 91  ? ? ? 
PRD_000505 H19 H19 H 0 1 N N N 71.688 132.024 96.937 0.018   -5.191 -1.201 PRO 4 HB2  polymer 1 1 92  ? ? ? 
PRD_000505 H20 H20 H 0 1 N N N 71.023 131.328 98.454 0.929   -5.543 -2.697 PRO 4 HB3  polymer 1 1 93  ? ? ? 
PRD_000505 H21 H21 H 0 1 N N N 73.669 131.697 98.194 1.636   -6.439 -0.127 PRO 4 HG2  polymer 1 1 94  ? ? ? 
PRD_000505 H22 H22 H 0 1 N N N 73.048 130.197 98.964 2.751   -6.343 -1.524 PRO 4 HG3  polymer 1 1 95  ? ? ? 
PRD_000505 H23 H23 H 0 1 N N N 74.389 129.275 97.180 3.903   -4.826 -0.211 PRO 4 HD2  polymer 1 1 96  ? ? ? 
PRD_000505 H24 H24 H 0 1 N N N 73.986 130.620 96.060 2.490   -4.518 0.833  PRO 4 HD3  polymer 1 1 97  ? ? ? 
PRD_000505 H25 H25 H 0 1 N N N 68.657 130.358 93.503 -2.485  -1.659 -2.248 MHU 5 HA   polymer 1 1 98  ? ? ? 
PRD_000505 H26 H26 H 0 1 N N N 68.788 130.139 97.745 -0.029  -2.995 -4.138 MHU 5 HM1  polymer 1 1 99  ? ? ? 
PRD_000505 H27 H27 H 0 1 N N N 67.637 131.382 97.150 -0.598  -1.315 -4.294 MHU 5 HM2  polymer 1 1 100 ? ? ? 
PRD_000505 H28 H28 H 0 1 N N N 67.351 129.647 96.787 1.071   -1.645 -3.772 MHU 5 HM3  polymer 1 1 101 ? ? ? 
PRD_000505 H29 H29 H 0 1 N N N 66.434 129.645 94.158 -0.593  -1.250 0.074  MHU 5 HB1  polymer 1 1 102 ? ? ? 
PRD_000505 H30 H30 H 0 1 N N N 66.205 131.060 95.241 -2.143  -0.375 0.045  MHU 5 HB2  polymer 1 1 103 ? ? ? 
PRD_000505 H31 H31 H 0 1 N N N 65.920 129.844 91.679 -1.023  -2.801 1.815  MHU 5 HD1  polymer 1 1 104 ? ? ? 
PRD_000505 H32 H32 H 0 1 N N N 65.504 133.252 94.304 -3.766  -2.437 -1.431 MHU 5 HD2  polymer 1 1 105 ? ? ? 
PRD_000505 H33 H33 H 0 1 N N N 64.658 131.001 89.885 -2.181  -4.835 2.573  MHU 5 HE1  polymer 1 1 106 ? ? ? 
PRD_000505 H34 H34 H 0 1 N N N 64.224 134.481 92.525 -4.925  -4.477 -0.687 MHU 5 HE2  polymer 1 1 107 ? ? ? 
PRD_000505 H35 H35 H 0 1 N N N 62.538 135.281 89.435 -4.491  -6.161 3.495  MHU 5 H11  polymer 1 1 108 ? ? ? 
PRD_000505 H36 H36 H 0 1 N N N 62.391 134.875 91.178 -4.083  -7.653 2.614  MHU 5 H12  polymer 1 1 109 ? ? ? 
PRD_000505 H37 H37 H 0 1 N N N 63.919 135.575 90.545 -2.843  -6.402 2.868  MHU 5 H13  polymer 1 1 110 ? ? ? 
PRD_000505 H38 H38 H 0 1 N N N 62.754 133.678 88.159 -5.460  -5.947 -0.319 MHU 5 H21  polymer 1 1 111 ? ? ? 
PRD_000505 H39 H39 H 0 1 N N N 64.292 132.758 88.285 -5.132  -7.553 0.376  MHU 5 H22  polymer 1 1 112 ? ? ? 
PRD_000505 H40 H40 H 0 1 N N N 62.765 132.045 88.908 -6.302  -6.465 1.162  MHU 5 H23  polymer 1 1 113 ? ? ? 
PRD_000505 H41 H41 H 0 1 N N N 69.674 130.929 91.935 -1.175  2.559  -3.022 MHV 6 HA   polymer 1 1 114 ? ? ? 
PRD_000505 H42 H42 H 0 1 N N N 68.982 134.829 93.611 -3.215  -0.165 -0.589 MHV 6 HE1  polymer 1 1 115 ? ? ? 
PRD_000505 H43 H43 H 0 1 N N N 70.312 134.530 92.442 -2.782  1.352  0.236  MHV 6 HE2  polymer 1 1 116 ? ? ? 
PRD_000505 H44 H44 H 0 1 N N N 69.141 131.805 89.557 -2.977  4.349  -2.546 MHV 6 HB1  polymer 1 1 117 ? ? ? 
PRD_000505 H45 H45 H 0 1 N N N 67.730 131.780 90.669 -3.456  2.940  -3.516 MHV 6 HB2  polymer 1 1 118 ? ? ? 
PRD_000505 H46 H46 H 0 1 N N N 67.307 134.469 91.888 -4.870  0.959  -1.952 MHV 6 HD2  polymer 1 1 119 ? ? ? 
PRD_000505 H47 H47 H 0 1 N N N 71.689 131.915 93.235 0.469   3.924  -2.129 004 7 H    polymer 1 1 120 ? ? ? 
PRD_000505 H48 H48 H 0 1 N N N 73.439 133.710 91.797 0.789   4.998  0.338  004 7 HA   polymer 1 1 121 ? ? ? 
PRD_000505 H49 H49 H 0 1 N N N 74.084 134.585 97.621 -0.665  0.563  3.803  004 7 HE   polymer 1 1 122 ? ? ? 
PRD_000505 H50 H50 H 0 1 N N N 72.072 135.188 96.254 -0.442  2.962  4.312  004 7 HD1  polymer 1 1 123 ? ? ? 
PRD_000505 H51 H51 H 0 1 N N N 75.835 133.168 96.614 -0.167  -0.266 1.538  004 7 HD2  polymer 1 1 124 ? ? ? 
PRD_000505 H52 H52 H 0 1 N N N 71.843 134.347 93.936 0.285   4.531  2.559  004 7 HG1  polymer 1 1 125 ? ? ? 
PRD_000505 H53 H53 H 0 1 N N N 75.610 132.314 94.257 0.559   1.303  -0.215 004 7 HG2  polymer 1 1 126 ? ? ? 
PRD_000505 H54 H54 H 0 1 N N N 65.659 140.002 90.668 -7.757  0.333  2.451  MHT 8 H21  polymer 1 1 127 ? ? ? 
PRD_000505 H55 H55 H 0 1 N N N 65.185 138.551 89.720 -7.653  -0.138 0.738  MHT 8 H22  polymer 1 1 128 ? ? ? 
PRD_000505 H56 H56 H 0 1 N N N 67.507 138.867 91.466 -7.543  2.506  1.868  MHT 8 H3   polymer 1 1 129 ? ? ? 
PRD_000505 H57 H57 H 0 1 N N N 69.350 138.260 89.847 -9.351  3.593  0.527  MHT 8 H4   polymer 1 1 130 ? ? ? 
PRD_000505 H58 H58 H 0 1 N N N 68.906 138.567 87.351 -11.113 2.131  -0.470 MHT 8 H51  polymer 1 1 131 ? ? ? 
PRD_000505 H59 H59 H 0 1 N N N 67.948 137.207 88.028 -9.523  1.815  -1.212 MHT 8 H52  polymer 1 1 132 ? ? ? 
PRD_000505 H60 H60 H 0 1 N N N 65.969 138.270 87.463 -9.657  -0.349 -0.575 MHT 8 H61  polymer 1 1 133 ? ? ? 
PRD_000505 H61 H61 H 0 1 N N N 66.929 139.563 86.667 -11.244 -0.034 0.167  MHT 8 H62  polymer 1 1 134 ? ? ? 
PRD_000505 H62 H62 H 0 1 N N N 67.628 141.516 87.951 -11.385 0.601  2.480  MHT 8 H71  polymer 1 1 135 ? ? ? 
PRD_000505 H63 H63 H 0 1 N N N 66.992 141.771 89.612 -9.903  0.757  3.453  MHT 8 H72  polymer 1 1 136 ? ? ? 
PRD_000505 H64 H64 H 0 1 N N N 69.543 140.587 88.890 -9.774  2.947  2.911  MHT 8 H81  polymer 1 1 137 ? ? ? 
PRD_000505 H65 H65 H 0 1 N N N 68.826 140.676 90.535 -11.259 2.792  1.938  MHT 8 H82  polymer 1 1 138 ? ? ? 
PRD_000505 H66 H66 H 0 1 N N N 69.213 136.370 90.522 -5.513  0.449  0.424  MHT 8 H2M  polymer 1 1 139 ? ? ? 
PRD_000505 H67 H67 H 0 1 N N N 68.651 136.705 92.195 -5.036  2.104  0.874  MHT 8 H3M  polymer 1 1 140 ? ? ? 
# 
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_000505 N1  C1  DOUB Y N 1   
PRD_000505 N1  C6  SING Y N 2   
PRD_000505 C1  C2  SING N N 3   
PRD_000505 C1  C3  SING Y N 4   
PRD_000505 C2  O1  DOUB N N 5   
PRD_000505 C3  O2  SING N N 6   
PRD_000505 C3  C4  DOUB Y N 7   
PRD_000505 C4  C5  SING Y N 8   
PRD_000505 C5  C6  DOUB Y N 9   
PRD_000505 C6  H1  SING N N 10  
PRD_000505 O2  H2  SING N N 11  
PRD_000505 C4  H3  SING N N 12  
PRD_000505 C5  H4  SING N N 13  
PRD_000505 N2  C7  SING N N 14  
PRD_000505 N2  H5  SING N N 15  
PRD_000505 C7  C8  SING N N 16  
PRD_000505 C7  C9  SING N N 17  
PRD_000505 C7  H6  SING N N 18  
PRD_000505 C8  O3  DOUB N N 19  
PRD_000505 C9  O4  SING N N 20  
PRD_000505 C9  C10 SING N N 21  
PRD_000505 C9  H7  SING N N 22  
PRD_000505 C10 H8  SING N N 23  
PRD_000505 C10 H9  SING N N 24  
PRD_000505 C10 H10 SING N N 25  
PRD_000505 N3  C11 SING N N 26  
PRD_000505 C11 C12 SING N N 27  
PRD_000505 C11 C13 SING N N 28  
PRD_000505 C12 O5  DOUB N N 29  
PRD_000505 C13 C14 SING N N 30  
PRD_000505 N3  H11 SING N N 31  
PRD_000505 C11 H12 SING N N 32  
PRD_000505 C13 H13 SING N N 33  
PRD_000505 C13 H14 SING N N 34  
PRD_000505 C14 H15 SING N N 35  
PRD_000505 C14 H16 SING N N 36  
PRD_000505 C14 H17 SING N N 37  
PRD_000505 N4  C15 SING N N 38  
PRD_000505 N4  C19 SING N N 39  
PRD_000505 C15 C16 SING N N 40  
PRD_000505 C15 C17 SING N N 41  
PRD_000505 C15 H18 SING N N 42  
PRD_000505 C16 O6  DOUB N N 43  
PRD_000505 C17 C18 SING N N 44  
PRD_000505 C17 H19 SING N N 45  
PRD_000505 C17 H20 SING N N 46  
PRD_000505 C18 C19 SING N N 47  
PRD_000505 C18 H21 SING N N 48  
PRD_000505 C18 H22 SING N N 49  
PRD_000505 C19 H23 SING N N 50  
PRD_000505 C19 H24 SING N N 51  
PRD_000505 N5  C20 SING N N 52  
PRD_000505 N5  C31 SING N N 53  
PRD_000505 C20 C21 SING N N 54  
PRD_000505 C20 C22 SING N N 55  
PRD_000505 C21 O7  DOUB N N 56  
PRD_000505 C22 C23 SING N N 57  
PRD_000505 C23 C24 SING Y N 58  
PRD_000505 C23 C28 DOUB Y N 59  
PRD_000505 C24 C25 DOUB Y N 60  
PRD_000505 C25 C26 SING Y N 61  
PRD_000505 C26 C27 DOUB Y N 62  
PRD_000505 C26 N6  SING N N 63  
PRD_000505 C27 C28 SING Y N 64  
PRD_000505 N6  C29 SING N N 65  
PRD_000505 N6  C30 SING N N 66  
PRD_000505 C20 H25 SING N N 67  
PRD_000505 C31 H26 SING N N 68  
PRD_000505 C31 H27 SING N N 69  
PRD_000505 C31 H28 SING N N 70  
PRD_000505 C22 H29 SING N N 71  
PRD_000505 C22 H30 SING N N 72  
PRD_000505 C24 H31 SING N N 73  
PRD_000505 C28 H32 SING N N 74  
PRD_000505 C25 H33 SING N N 75  
PRD_000505 C27 H34 SING N N 76  
PRD_000505 C29 H35 SING N N 77  
PRD_000505 C29 H36 SING N N 78  
PRD_000505 C29 H37 SING N N 79  
PRD_000505 C30 H38 SING N N 80  
PRD_000505 C30 H39 SING N N 81  
PRD_000505 C30 H40 SING N N 82  
PRD_000505 N7  C32 SING N N 83  
PRD_000505 N7  C37 SING N N 84  
PRD_000505 C32 C33 SING N N 85  
PRD_000505 C32 C34 SING N N 86  
PRD_000505 C33 O8  DOUB N N 87  
PRD_000505 C34 C35 SING N N 88  
PRD_000505 C35 O9  DOUB N N 89  
PRD_000505 C35 C36 SING N N 90  
PRD_000505 C36 C37 SING N N 91  
PRD_000505 C32 H41 SING N N 92  
PRD_000505 C37 H42 SING N N 93  
PRD_000505 C37 H43 SING N N 94  
PRD_000505 C34 H44 SING N N 95  
PRD_000505 C34 H45 SING N N 96  
PRD_000505 C36 H46 SING N N 97  
PRD_000505 C38 O10 DOUB N N 98  
PRD_000505 N8  H47 SING N N 99  
PRD_000505 C39 C38 SING N N 100 
PRD_000505 C39 N8  SING N N 101 
PRD_000505 C39 C40 SING N N 102 
PRD_000505 C39 H48 SING N N 103 
PRD_000505 C40 C44 SING Y N 104 
PRD_000505 C41 C42 SING Y N 105 
PRD_000505 C41 H49 SING N N 106 
PRD_000505 C42 H50 SING N N 107 
PRD_000505 C43 C41 DOUB Y N 108 
PRD_000505 C43 H51 SING N N 109 
PRD_000505 C44 C42 DOUB Y N 110 
PRD_000505 C44 H52 SING N N 111 
PRD_000505 C45 C40 DOUB Y N 112 
PRD_000505 C45 C43 SING Y N 113 
PRD_000505 C45 H53 SING N N 114 
PRD_000505 N9  C46 SING N N 115 
PRD_000505 N9  C50 SING N N 116 
PRD_000505 N9  C51 SING N N 117 
PRD_000505 C46 C47 SING N N 118 
PRD_000505 C47 S1  SING N N 119 
PRD_000505 C48 C47 SING N N 120 
PRD_000505 C48 C49 SING N N 121 
PRD_000505 C49 C50 SING N N 122 
PRD_000505 C51 C52 SING N N 123 
PRD_000505 C52 C48 SING N N 124 
PRD_000505 S1  C53 SING N N 125 
PRD_000505 C46 H54 SING N N 126 
PRD_000505 C46 H55 SING N N 127 
PRD_000505 C47 H56 SING N N 128 
PRD_000505 C48 H57 SING N N 129 
PRD_000505 C49 H58 SING N N 130 
PRD_000505 C49 H59 SING N N 131 
PRD_000505 C50 H60 SING N N 132 
PRD_000505 C50 H61 SING N N 133 
PRD_000505 C51 H62 SING N N 134 
PRD_000505 C51 H63 SING N N 135 
PRD_000505 C52 H64 SING N N 136 
PRD_000505 C52 H65 SING N N 137 
PRD_000505 C53 H66 SING N N 138 
PRD_000505 C53 H67 SING N N 139 
PRD_000505 C2  N2  SING N N 140 
PRD_000505 C8  N3  SING N N 141 
PRD_000505 O4  C38 SING N N 142 
PRD_000505 C12 N4  SING N N 143 
PRD_000505 C16 N5  SING N N 144 
PRD_000505 C21 N7  SING N N 145 
PRD_000505 C36 C53 SING N N 146 
PRD_000505 C33 N8  SING N N 147 
# 
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_000505 SMILES           ACDLabs              12.01 "O=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N6C(C(=O)NC3c2ccccc2)CC(=O)C(CSC5C4CCN(CC4)C5)C6)Cc7ccc(N(C)C)cc7)CC)NC(=O)c8ncccc8O)C"                                                                                                                                                                                                                                    
PRD_000505 InChI            InChI                1.03  "InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)" 
PRD_000505 InChIKey         InChI                1.03  WTHRRGMBUAHGNI-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                              
PRD_000505 SMILES_CANONICAL CACTVS               3.370 "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@H](CS[C@@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8"                                                                                                                                                                                              
PRD_000505 SMILES           CACTVS               3.370 "CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8"                                                                                                                                                                                                             
PRD_000505 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C"                                                                                                                                                                                                
PRD_000505 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C"                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000505 
_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        "N-{(6S,9S,10S,13R,15aS,18R,22S,24aS)-18-{[(3R)-1-azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide" 
# 
