data_PRDCC_000484
# 
_chem_comp.id                                    PRD_000484 
_chem_comp.name                                  Balhimycin 
_chem_comp.formula                               "C66 H75 Cl2 N9 O25" 
_chem_comp.formula_weight                        1465.253 
_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_000484 N1  N1  N  0 1 N N N 76.026 20.194 37.310 -4.945  -5.347  -2.781 MLU 1 N    polymer     1 1 1   ? ? ? 
PRD_000484 C1  C1  C  0 1 N N N 77.110 21.197 37.613 -5.125  -4.641  -4.057 MLU 1 CN   polymer     1 1 2   ? ? ? 
PRD_000484 C2  C2  C  0 1 N N R 75.872 19.147 38.377 -3.717  -6.154  -2.795 MLU 1 CA   polymer     1 1 3   ? ? ? 
PRD_000484 C3  C3  C  0 1 N N N 75.354 19.864 39.615 -2.552  -5.302  -2.361 MLU 1 C    polymer     1 1 4   ? ? ? 
PRD_000484 O1  O1  O  0 1 N N N 74.291 20.417 39.587 -2.736  -4.340  -1.646 MLU 1 O    polymer     1 1 5   ? ? ? 
PRD_000484 C4  C4  C  0 1 N N N 74.873 18.097 37.905 -3.872  -7.333  -1.833 MLU 1 CB   polymer     1 1 6   ? ? ? 
PRD_000484 C5  C5  C  0 1 N N N 74.582 16.990 38.932 -4.975  -8.265  -2.342 MLU 1 CG   polymer     1 1 7   ? ? ? 
PRD_000484 C6  C6  C  0 1 N N N 75.789 16.130 39.227 -4.546  -8.882  -3.674 MLU 1 CD1  polymer     1 1 8   ? ? ? 
PRD_000484 C7  C7  C  0 1 N N N 73.408 16.161 38.428 -5.215  -9.376  -1.318 MLU 1 CD2  polymer     1 1 9   ? ? ? 
PRD_000484 N2  N2  N  0 1 N N N 76.163 19.845 40.693 -1.305  -5.609  -2.769 OMZ 2 N    polymer     1 1 10  ? ? ? 
PRD_000484 C8  C8  C  0 1 N N R 75.766 20.536 41.882 -0.173  -4.783  -2.349 OMZ 2 CA   polymer     1 1 11  ? ? ? 
PRD_000484 C9  C9  C  0 1 N N N 75.679 19.671 43.126 0.312   -5.238  -1.004 OMZ 2 C    polymer     1 1 12  ? ? ? 
PRD_000484 O2  O2  O  0 1 N N N 75.158 20.137 44.127 0.304   -6.431  -0.770 OMZ 2 O    polymer     1 1 13  ? ? ? 
PRD_000484 C10 C10 C  0 1 N N R 76.584 21.858 42.153 0.975   -4.927  -3.368 OMZ 2 CB   polymer     1 1 14  ? ? ? 
PRD_000484 O3  O3  O  0 1 N N N 76.619 22.547 40.915 1.371   -6.294  -3.470 OMZ 2 OC   polymer     1 1 15  ? ? ? 
PRD_000484 C11 C11 C  0 1 Y N N 77.976 21.596 42.658 2.122   -4.089  -2.862 OMZ 2 CG   polymer     1 1 16  ? ? ? 
PRD_000484 C12 C12 C  0 1 Y N N 78.197 21.703 44.039 2.094   -2.717  -3.057 OMZ 2 CD1  polymer     1 1 17  ? ? ? 
PRD_000484 C13 C13 C  0 1 Y N N 79.032 21.196 41.841 3.195   -4.673  -2.218 OMZ 2 CD2  polymer     1 1 18  ? ? ? 
PRD_000484 C14 C14 C  0 1 Y N N 79.422 21.381 44.579 3.110   -1.927  -2.550 OMZ 2 CE1  polymer     1 1 19  ? ? ? 
PRD_000484 CL1 CL1 CL 0 0 N N N 79.713 21.519 46.244 3.111   -0.220  -2.851 OMZ 2 CL   polymer     1 1 20  ? ? ? 
PRD_000484 C15 C15 C  0 1 Y N N 80.254 20.851 42.357 4.205   -3.884  -1.686 OMZ 2 CE2  polymer     1 1 21  ? ? ? 
PRD_000484 C16 C16 C  0 1 Y N N 80.433 20.910 43.749 4.132   -2.511  -1.809 OMZ 2 CZ   polymer     1 1 22  ? ? ? 
PRD_000484 O4  O4  O  0 1 N N N 81.644 20.444 44.285 4.989   -1.678  -1.122 OMZ 2 OH   polymer     1 1 23  ? ? ? 
PRD_000484 N3  N3  N  0 1 N N N 76.124 18.434 43.069 0.753   -4.397  -0.039 ASN 3 N    polymer     1 1 24  ? ? ? 
PRD_000484 C17 C17 C  0 1 N N S 75.820 17.455 44.097 1.164   -4.967  1.238  ASN 3 CA   polymer     1 1 25  ? ? ? 
PRD_000484 C18 C18 C  0 1 N N N 77.003 17.174 45.025 1.017   -4.090  2.421  ASN 3 C    polymer     1 1 26  ? ? ? 
PRD_000484 O5  O5  O  0 1 N N N 76.837 17.247 46.243 0.401   -4.580  3.366  ASN 3 O    polymer     1 1 27  ? ? ? 
PRD_000484 C19 C19 C  0 1 N N N 75.352 16.156 43.498 2.621   -5.421  1.139  ASN 3 CB   polymer     1 1 28  ? ? ? 
PRD_000484 C20 C20 C  0 1 N N N 73.918 16.200 43.071 3.004   -6.159  2.396  ASN 3 CG   polymer     1 1 29  ? ? ? 
PRD_000484 O6  O6  O  0 1 N N N 73.347 17.239 42.827 2.163   -6.405  3.235  ASN 3 OD1  polymer     1 1 30  ? ? ? 
PRD_000484 N4  N4  N  0 1 N N N 73.315 15.023 42.916 4.281   -6.545  2.589  ASN 3 ND2  polymer     1 1 31  ? ? ? 
PRD_000484 N5  N5  N  0 1 N N N 78.144 16.789 44.465 1.441   -2.851  2.614  GHP 4 N    polymer     1 1 32  ? ? ? 
PRD_000484 C21 C21 C  0 1 N N R 79.231 16.228 45.238 1.116   -1.669  1.863  GHP 4 CA   polymer     1 1 33  ? ? ? 
PRD_000484 C22 C22 C  0 1 N N N 79.581 14.864 44.756 0.401   -0.644  2.717  GHP 4 C    polymer     1 1 34  ? ? ? 
PRD_000484 O7  O7  O  0 1 N N N 79.790 14.612 43.560 0.872   -0.317  3.786  GHP 4 O    polymer     1 1 35  ? ? ? 
PRD_000484 C23 C23 C  0 1 Y N N 80.508 17.079 45.196 2.306   -0.996  1.232  GHP 4 C1   polymer     1 1 36  ? ? ? 
PRD_000484 C24 C24 C  0 1 Y N N 80.459 18.355 44.738 3.156   -1.655  0.373  GHP 4 C2   polymer     1 1 37  ? ? ? 
PRD_000484 C25 C25 C  0 1 Y N N 81.619 19.149 44.730 4.218   -0.975  -0.218 GHP 4 C3   polymer     1 1 38  ? ? ? 
PRD_000484 C26 C26 C  0 1 Y N N 82.819 18.630 45.154 4.472   0.353   0.083  GHP 4 C4   polymer     1 1 39  ? ? ? 
PRD_000484 O8  O8  O  0 1 N N N 83.977 19.390 45.086 5.539   0.995   -0.462 GHP 4 O4   polymer     1 1 40  ? ? ? 
PRD_000484 C27 C27 C  0 1 Y N N 82.860 17.301 45.573 3.600   1.011   0.928  GHP 4 C5   polymer     1 1 41  ? ? ? 
PRD_000484 C28 C28 C  0 1 Y N N 81.704 16.539 45.652 2.536   0.339   1.511  GHP 4 C6   polymer     1 1 42  ? ? ? 
PRD_000484 N6  N6  N  0 1 N N N 79.720 13.921 45.699 -0.749  -0.100  2.307  GHP 5 N    polymer     1 1 43  ? ? ? 
PRD_000484 C29 C29 C  0 1 N N R 80.399 12.727 45.449 -1.319  1.117   2.887  GHP 5 CA   polymer     1 1 44  ? ? ? 
PRD_000484 C30 C30 C  0 1 N N N 81.098 12.278 46.767 -1.661  2.038   1.735  GHP 5 C    polymer     1 1 45  ? ? ? 
PRD_000484 O9  O9  O  0 1 N N N 80.693 12.715 47.832 -1.609  1.589   0.610  GHP 5 O    polymer     1 1 46  ? ? ? 
PRD_000484 C31 C31 C  0 1 Y N N 79.568 11.536 44.972 -2.589  0.759   3.613  GHP 5 C1   polymer     1 1 47  ? ? ? 
PRD_000484 C32 C32 C  0 1 Y N N 78.531 11.022 45.763 -2.579  0.080   4.814  GHP 5 C2   polymer     1 1 48  ? ? ? 
PRD_000484 C33 C33 C  0 1 Y N N 77.878 9.895  45.389 -3.780  -0.309  5.379  GHP 5 C3   polymer     1 1 49  ? ? ? 
PRD_000484 C34 C34 C  0 1 Y N N 78.280 9.204  44.233 -4.996  -0.001  4.779  GHP 5 C4   polymer     1 1 50  ? ? ? 
PRD_000484 O10 O10 O  0 1 N N N 77.673 8.042  43.826 -6.121  -0.510  5.348  GHP 5 O4   polymer     1 1 51  ? ? ? 
PRD_000484 C35 C35 C  0 1 Y N N 79.312 9.686  43.453 -5.022  0.784   3.612  GHP 5 C5   polymer     1 1 52  ? ? ? 
PRD_000484 C36 C36 C  0 1 Y N N 79.912 10.876 43.816 -3.792  1.149   3.065  GHP 5 C6   polymer     1 1 53  ? ? ? 
PRD_000484 N7  N7  N  0 1 N N N 82.074 11.379 46.724 -2.010  3.312   1.908  OMY 6 N    polymer     1 1 54  ? ? ? 
PRD_000484 C37 C37 C  0 1 N N S 82.787 10.896 45.522 -2.444  4.202   0.840  OMY 6 CA   polymer     1 1 55  ? ? ? 
PRD_000484 O11 O11 O  0 1 N N N 84.101 16.820 45.956 3.675   2.361   1.181  OMY 6 OCZ  polymer     1 1 56  ? ? ? 
PRD_000484 C38 C38 C  0 1 Y N N 84.429 14.712 47.036 1.795   2.447   -0.247 OMY 6 CE2  polymer     1 1 57  ? ? ? 
PRD_000484 C39 C39 C  0 1 Y N N 84.235 14.776 44.666 1.882   3.916   1.651  OMY 6 CE1  polymer     1 1 58  ? ? ? 
PRD_000484 C40 C40 C  0 1 Y N N 84.248 15.437 45.881 2.454   2.924   0.879  OMY 6 CZ   polymer     1 1 59  ? ? ? 
PRD_000484 C41 C41 C  0 1 Y N N 84.466 12.660 45.796 -0.025  3.940   0.184  OMY 6 CG   polymer     1 1 60  ? ? ? 
PRD_000484 C42 C42 C  0 1 Y N N 84.521 13.352 47.000 0.559   2.953   -0.596 OMY 6 CD2  polymer     1 1 61  ? ? ? 
PRD_000484 C43 C43 C  0 1 Y N N 84.331 13.402 44.574 0.639   4.418   1.297  OMY 6 CD1  polymer     1 1 62  ? ? ? 
PRD_000484 C44 C44 C  0 1 N N R 84.306 11.181 45.700 -1.377  4.475   -0.200 OMY 6 CB   polymer     1 1 63  ? ? ? 
PRD_000484 CL2 CL2 CL 0 0 N N N 84.028 15.660 43.197 2.702   4.522   3.056  OMY 6 CL   polymer     1 1 64  ? ? ? 
PRD_000484 O12 O12 O  0 1 N N N 82.092 8.698  46.164 -4.000  3.941   -0.925 OMY 6 O    polymer     1 1 65  ? ? ? 
PRD_000484 C45 C45 C  0 1 N N N 82.397 9.462  45.253 -3.723  3.669   0.220  OMY 6 C    polymer     1 1 66  ? ? ? 
PRD_000484 O13 O13 O  0 1 N N N 84.676 10.467 46.865 -1.737  3.911   -1.461 OMY 6 ODE  polymer     1 1 67  ? ? ? 
PRD_000484 N8  N8  N  0 1 N N N 82.366 9.109  43.968 -4.532  2.927   0.978  3FG 7 N    polymer     1 1 68  ? ? ? 
PRD_000484 O14 O14 O  0 1 N N N 77.955 9.866  40.933 -7.354  1.487   5.126  3FG 7 OD1  polymer     1 1 69  ? ? ? 
PRD_000484 C46 C46 C  0 1 Y N N 79.102 9.121  41.027 -7.415  1.475   3.766  3FG 7 CD1  polymer     1 1 70  ? ? ? 
PRD_000484 C47 C47 C  0 1 Y N N 79.792 8.961  42.246 -6.278  1.228   2.974  3FG 7 CG1  polymer     1 1 71  ? ? ? 
PRD_000484 C48 C48 C  0 1 Y N N 79.561 8.536  39.854 -8.656  1.688   3.193  3FG 7 CZ   polymer     1 1 72  ? ? ? 
PRD_000484 C49 C49 C  0 1 Y N N 80.675 7.762  39.884 -8.782  1.745   1.819  3FG 7 CD2  polymer     1 1 73  ? ? ? 
PRD_000484 O15 O15 O  0 1 N Y N 81.155 7.146  38.758 -10.001 1.891   1.235  3FG 7 OD2  polymer     1 1 74  ? ? ? 
PRD_000484 C50 C50 C  0 1 Y N N 81.354 7.514  41.080 -7.639  1.671   1.031  3FG 7 CG2  polymer     1 1 75  ? ? ? 
PRD_000484 C51 C51 C  0 1 Y N N 80.914 8.142  42.244 -6.388  1.480   1.596  3FG 7 CB   polymer     1 1 76  ? ? ? 
PRD_000484 C52 C52 C  0 1 N N S 81.679 7.916  43.554 -5.173  1.655   0.721  3FG 7 CA   polymer     1 1 77  ? ? ? 
PRD_000484 C53 C53 C  0 1 N N N 82.648 6.715  43.444 -5.530  1.525   -0.731 3FG 7 C    polymer     1 1 78  ? ? ? 
PRD_000484 O16 O16 O  0 1 N N N 83.890 6.956  43.408 -5.615  2.511   -1.423 3FG 7 O    polymer     1 1 79  ? ? ? 
PRD_000484 O17 O17 O  0 1 N Y N 82.077 5.593  43.456 -5.753  0.312   -1.261 3FG 7 OXT  polymer     1 1 80  ? ? ? 
PRD_000484 C54 C54 C  0 1 N N R 85.845 20.384 46.176 7.911   1.409   -0.682 BGC 8 C2   non-polymer 2 2 81  ? ? ? 
PRD_000484 C55 C55 C  0 1 N N S 86.275 21.039 47.464 9.246   1.301   0.062  BGC 8 C3   non-polymer 2 2 82  ? ? ? 
PRD_000484 C56 C56 C  0 1 N N S 85.245 22.037 47.939 9.134   2.041   1.398  BGC 8 C4   non-polymer 2 2 83  ? ? ? 
PRD_000484 C57 C57 C  0 1 N N R 83.908 21.355 48.047 7.972   1.454   2.202  BGC 8 C5   non-polymer 2 2 84  ? ? ? 
PRD_000484 C58 C58 C  0 1 N N N 82.774 22.365 48.475 7.816   2.227   3.513  BGC 8 C6   non-polymer 2 2 85  ? ? ? 
PRD_000484 C59 C59 C  0 1 N N R 84.442 19.833 46.363 6.796   0.846   0.202  BGC 8 C1   non-polymer 2 2 86  ? ? ? 
PRD_000484 O18 O18 O  0 1 N N N 86.751 19.353 45.862 7.980   0.661   -1.898 BGC 8 O2   non-polymer 2 2 87  ? ? ? 
PRD_000484 O19 O19 O  0 1 N N N 87.543 21.701 47.308 10.282  1.890   -0.727 BGC 8 O3   non-polymer 2 2 88  ? ? ? 
PRD_000484 O20 O20 O  0 1 N Y N 85.570 22.544 49.229 10.350  1.885   2.133  BGC 8 O4   non-polymer 2 2 89  ? ? ? 
PRD_000484 O21 O21 O  0 1 N N N 83.555 20.817 46.750 6.767   1.558   1.441  BGC 8 O5   non-polymer 2 2 90  ? ? ? 
PRD_000484 O22 O22 O  0 1 N N N 82.708 23.424 47.615 6.811   1.606   4.316  BGC 8 O6   non-polymer 2 2 91  ? ? ? 
PRD_000484 C60 C60 C  0 1 N N R 86.066 10.443 47.152 -1.223  4.627   -2.586 DVC 9 C1   non-polymer 3 3 92  ? ? ? 
PRD_000484 C61 C61 C  0 1 N N N 86.233 9.929  48.531 -1.563  3.869   -3.872 DVC 9 C2   non-polymer 3 3 93  ? ? ? 
PRD_000484 C62 C62 C  0 1 N N S 86.040 8.423  48.660 -1.062  4.673   -5.076 DVC 9 C3   non-polymer 3 3 94  ? ? ? 
PRD_000484 N9  N9  N  0 1 N N N 86.610 8.004  49.979 0.401   4.788   -5.015 DVC 9 N3   non-polymer 3 3 95  ? ? ? 
PRD_000484 C63 C63 C  0 1 N N N 86.889 7.728  47.585 -1.689  6.070   -5.041 DVC 9 C4   non-polymer 3 3 96  ? ? ? 
PRD_000484 O23 O23 O  0 1 N N N 88.249 7.982  47.901 -1.173  6.852   -6.120 DVC 9 O4   non-polymer 3 3 97  ? ? ? 
PRD_000484 C64 C64 C  0 1 N N S 86.539 8.308  46.177 -1.344  6.742   -3.710 DVC 9 C5   non-polymer 3 3 98  ? ? ? 
PRD_000484 O24 O24 O  0 1 N N N 86.792 9.678  46.198 -1.811  5.929   -2.632 DVC 9 O5   non-polymer 3 3 99  ? ? ? 
PRD_000484 C65 C65 C  0 1 N N N 87.410 7.706  45.046 0.172   6.912   -3.602 DVC 9 C6   non-polymer 3 3 100 ? ? ? 
PRD_000484 C66 C66 C  0 1 N N N 84.589 8.026  48.640 -1.466  3.962   -6.369 DVC 9 C3M  non-polymer 3 3 101 ? ? ? 
PRD_000484 O25 O25 O  0 1 N N N 86.704 6.331  47.579 -3.109  5.959   -5.167 DVC 9 O41  non-polymer 3 3 102 ? ? ? 
PRD_000484 H1  H1  H  0 1 N N N 75.158 20.682 37.217 -4.944  -4.700  -2.007 MLU 1 H    polymer     1 1 103 ? ? ? 
PRD_000484 H2  H2  H  0 0 N N N 77.170 21.931 36.796 -4.319  -3.918  -4.189 MLU 1 HCN1 polymer     1 1 104 ? ? ? 
PRD_000484 H3  H3  H  0 0 N N N 76.877 21.715 38.555 -5.105  -5.360  -4.876 MLU 1 HCN2 polymer     1 1 105 ? ? ? 
PRD_000484 H4  H4  H  0 0 N N N 78.074 20.677 37.709 -6.083  -4.121  -4.053 MLU 1 HCN3 polymer     1 1 106 ? ? ? 
PRD_000484 H5  H5  H  0 1 N N N 76.842 18.675 38.592 -3.539  -6.528  -3.803 MLU 1 HA   polymer     1 1 107 ? ? ? 
PRD_000484 H6  H6  H  0 1 N N N 73.926 18.605 37.669 -2.932  -7.881  -1.775 MLU 1 HB2  polymer     1 1 108 ? ? ? 
PRD_000484 H7  H7  H  0 1 N N N 75.273 17.626 36.995 -4.138  -6.963  -0.843 MLU 1 HB3  polymer     1 1 109 ? ? ? 
PRD_000484 H8  H8  H  0 1 N N N 74.274 17.476 39.869 -5.894  -7.696  -2.484 MLU 1 HG   polymer     1 1 110 ? ? ? 
PRD_000484 H9  H9  H  0 0 N N N 75.520 15.360 39.965 -5.331  -9.546  -4.036 MLU 1 HD11 polymer     1 1 111 ? ? ? 
PRD_000484 H10 H10 H  0 0 N N N 76.130 15.646 38.300 -4.374  -8.090  -4.403 MLU 1 HD12 polymer     1 1 112 ? ? ? 
PRD_000484 H11 H11 H  0 0 N N N 76.597 16.758 39.631 -3.626  -9.451  -3.532 MLU 1 HD13 polymer     1 1 113 ? ? ? 
PRD_000484 H12 H12 H  0 0 N N N 73.185 15.363 39.151 -5.521  -8.936  -0.369 MLU 1 HD21 polymer     1 1 114 ? ? ? 
PRD_000484 H13 H13 H  0 0 N N N 72.526 16.808 38.312 -6.001  -10.040 -1.681 MLU 1 HD22 polymer     1 1 115 ? ? ? 
PRD_000484 H14 H14 H  0 0 N N N 73.665 15.714 37.456 -4.296  -9.945  -1.176 MLU 1 HD23 polymer     1 1 116 ? ? ? 
PRD_000484 H15 H15 H  0 1 N N N 77.033 19.353 40.662 -1.157  -6.378  -3.342 OMZ 2 H    polymer     1 1 117 ? ? ? 
PRD_000484 H16 H16 H  0 1 N N N 74.737 20.882 41.702 -0.477  -3.734  -2.297 OMZ 2 HA   polymer     1 1 118 ? ? ? 
PRD_000484 H17 H17 H  0 1 N N N 76.037 22.450 42.902 0.654   -4.562  -4.341 OMZ 2 HB   polymer     1 1 119 ? ? ? 
PRD_000484 H18 H18 H  0 1 N N N 77.103 23.358 41.017 2.091   -6.450  -4.097 OMZ 2 HC   polymer     1 1 120 ? ? ? 
PRD_000484 H19 H19 H  0 1 N N N 77.400 22.041 44.684 1.277   -2.262  -3.598 OMZ 2 HD1  polymer     1 1 121 ? ? ? 
PRD_000484 H20 H20 H  0 1 N N N 78.883 21.157 40.772 3.257   -5.747  -2.122 OMZ 2 HD2  polymer     1 1 122 ? ? ? 
PRD_000484 H21 H21 H  0 1 N N N 81.060 20.541 41.709 5.047   -4.341  -1.180 OMZ 2 HE2  polymer     1 1 123 ? ? ? 
PRD_000484 H22 H22 H  0 1 N N N 76.690 18.159 42.292 0.787   -3.445  -0.196 ASN 3 H    polymer     1 1 124 ? ? ? 
PRD_000484 H23 H23 H  0 1 N N N 75.002 17.849 44.718 0.553   -5.865  1.413  ASN 3 HA   polymer     1 1 125 ? ? ? 
PRD_000484 H24 H24 H  0 1 N N N 75.974 15.929 42.619 2.739   -6.081  0.280  ASN 3 HB2  polymer     1 1 126 ? ? ? 
PRD_000484 H25 H25 H  0 1 N N N 75.472 15.360 44.247 3.265   -4.550  1.019  ASN 3 HB3  polymer     1 1 127 ? ? ? 
PRD_000484 H26 H26 H  0 0 N N N 72.370 14.984 42.592 4.953   -6.347  1.918  ASN 3 HD21 polymer     1 1 128 ? ? ? 
PRD_000484 H27 H27 H  0 0 N N N 73.807 14.178 43.124 4.528   -7.019  3.398  ASN 3 HD22 polymer     1 1 129 ? ? ? 
PRD_000484 H28 H28 H  0 1 N N N 78.256 16.890 43.476 2.074   -2.729  3.364  GHP 4 H    polymer     1 1 130 ? ? ? 
PRD_000484 H29 H29 H  0 1 N N N 78.915 16.151 46.289 0.420   -1.937  1.052  GHP 4 HA   polymer     1 1 131 ? ? ? 
PRD_000484 H30 H30 H  0 1 N N N 79.526 18.762 44.378 3.003   -2.702  0.166  GHP 4 HC2  polymer     1 1 132 ? ? ? 
PRD_000484 H31 H31 H  0 1 N N N 81.733 15.540 46.062 1.883   0.876   2.180  GHP 4 H6   polymer     1 1 133 ? ? ? 
PRD_000484 H32 H32 H  0 1 N N N 79.327 14.077 46.605 -1.239  -0.537  1.589  GHP 5 H    polymer     1 1 134 ? ? ? 
PRD_000484 H33 H33 H  0 1 N N N 81.188 12.904 44.703 -0.618  1.604   3.556  GHP 5 HA   polymer     1 1 135 ? ? ? 
PRD_000484 H34 H34 H  0 1 N N N 78.251 11.527 46.676 -1.644  -0.129  5.308  GHP 5 HC2  polymer     1 1 136 ? ? ? 
PRD_000484 H35 H35 H  0 1 N N N 77.050 9.529  45.978 -3.770  -0.875  6.300  GHP 5 H3   polymer     1 1 137 ? ? ? 
PRD_000484 H36 H36 H  0 1 N N N 78.085 7.731  43.029 -6.336  -1.408  5.060  GHP 5 HO4  polymer     1 1 138 ? ? ? 
PRD_000484 H37 H37 H  0 1 N N N 80.671 11.299 43.175 -3.744  1.778   2.199  GHP 5 H6   polymer     1 1 139 ? ? ? 
PRD_000484 H38 H38 H  0 1 N N N 82.358 10.986 47.599 -1.984  3.673   2.818  OMY 6 H    polymer     1 1 140 ? ? ? 
PRD_000484 H39 H39 H  0 1 N N N 82.447 11.496 44.665 -2.697  5.178   1.307  OMY 6 HA   polymer     1 1 141 ? ? ? 
PRD_000484 H40 H40 H  0 1 N N N 84.499 15.226 47.983 2.246   1.678   -0.854 OMY 6 HE2  polymer     1 1 142 ? ? ? 
PRD_000484 H41 H41 H  0 1 N N N 84.639 12.803 47.923 0.058   2.573   -1.473 OMY 6 HD2  polymer     1 1 143 ? ? ? 
PRD_000484 H42 H42 H  0 1 N N N 84.305 12.903 43.617 0.184   5.187   1.906  OMY 6 HD1  polymer     1 1 144 ? ? ? 
PRD_000484 H43 H43 H  0 1 N N N 84.846 10.803 44.819 -1.289  5.563   -0.329 OMY 6 HB   polymer     1 1 145 ? ? ? 
PRD_000484 H44 H44 H  0 1 N N N 82.825 9.679  43.286 -4.738  3.320   1.864  3FG 7 H    polymer     1 1 146 ? ? ? 
PRD_000484 H45 H45 H  0 1 N N N 80.936 7.660  44.324 -4.472  0.843   0.955  3FG 7 HA   polymer     1 1 147 ? ? ? 
PRD_000484 H46 H46 H  0 1 N N N 77.641 9.854  40.036 -7.159  2.356   5.503  3FG 7 HD1  polymer     1 1 148 ? ? ? 
PRD_000484 H47 H47 H  0 1 N N N 79.035 8.696  38.924 -9.521  1.820   3.826  3FG 7 HZ   polymer     1 1 149 ? ? ? 
PRD_000484 H48 H48 H  0 1 N Y N 81.937 6.652  38.976 -10.261 2.812   1.095  3FG 7 HD2  polymer     1 1 150 ? ? ? 
PRD_000484 H49 H49 H  0 1 N N N 82.204 6.848  41.102 -7.805  1.754   -0.032 3FG 7 HG2  polymer     1 1 151 ? ? ? 
PRD_000484 H50 H50 H  0 1 N N N 82.731 4.904  43.433 -5.980  0.278   -2.201 3FG 7 HXT  polymer     1 1 152 ? ? ? 
PRD_000484 H51 H51 H  0 1 N N N 85.828 21.139 45.376 7.704   2.455   -0.908 BGC 8 H2   non-polymer 2 2 153 ? ? ? 
PRD_000484 H52 H52 H  0 1 N N N 86.371 20.256 48.231 9.477   0.251   0.244  BGC 8 H3   non-polymer 2 2 154 ? ? ? 
PRD_000484 H53 H53 H  0 1 N N N 85.175 22.858 47.211 8.952   3.100   1.214  BGC 8 H4   non-polymer 2 2 155 ? ? ? 
PRD_000484 H54 H54 H  0 1 N N N 83.963 20.550 48.795 8.174   0.405   2.421  BGC 8 H5   non-polymer 2 2 156 ? ? ? 
PRD_000484 H55 H55 H  0 0 N N N 81.807 21.841 48.474 8.764   2.225   4.051  BGC 8 H6C1 non-polymer 2 2 157 ? ? ? 
PRD_000484 H56 H56 H  0 0 N N N 82.988 22.737 49.488 7.524   3.255   3.296  BGC 8 H6C2 non-polymer 2 2 158 ? ? ? 
PRD_000484 H57 H57 H  0 1 N N N 84.465 19.001 47.082 6.982   -0.210  0.395  BGC 8 H1   non-polymer 2 2 159 ? ? ? 
PRD_000484 H58 H58 H  0 1 N N N 86.487 18.935 45.051 7.167   0.685   -2.421 BGC 8 HB   non-polymer 2 2 160 ? ? ? 
PRD_000484 H59 H59 H  0 1 N N N 87.793 22.105 48.130 10.403  1.475   -1.591 BGC 8 HC   non-polymer 2 2 161 ? ? ? 
PRD_000484 H60 H60 H  0 1 N N N 84.907 23.167 49.501 11.131  2.232   1.679  BGC 8 HD   non-polymer 2 2 162 ? ? ? 
PRD_000484 H61 H61 H  0 1 N N N 82.019 24.016 47.894 6.658   2.045   5.165  BGC 8 H6   non-polymer 2 2 163 ? ? ? 
PRD_000484 H62 H62 H  0 1 N N N 86.445 11.476 47.132 -0.141  4.720   -2.494 DVC 9 H1   non-polymer 3 3 164 ? ? ? 
PRD_000484 H63 H63 H  0 1 N N N 87.249 10.178 48.872 -1.079  2.893   -3.858 DVC 9 H2   non-polymer 3 3 165 ? ? ? 
PRD_000484 H64 H64 H  0 1 N N N 85.497 10.429 49.178 -2.643  3.740   -3.944 DVC 9 H2A  non-polymer 3 3 166 ? ? ? 
PRD_000484 H65 H65 H  0 1 N N N 86.498 7.017  50.093 0.836   3.877   -5.031 DVC 9 HN3  non-polymer 3 3 167 ? ? ? 
PRD_000484 H66 H66 H  0 0 N N N 87.583 8.234  50.010 0.750   5.368   -5.764 DVC 9 HN3A non-polymer 3 3 168 ? ? ? 
PRD_000484 H67 H67 H  0 1 N N N 88.808 7.566  47.255 -1.528  7.751   -6.159 DVC 9 HO4  non-polymer 3 3 169 ? ? ? 
PRD_000484 H68 H68 H  0 1 N N N 85.480 8.102  45.962 -1.824  7.720   -3.661 DVC 9 H5   non-polymer 3 3 170 ? ? ? 
PRD_000484 H69 H69 H  0 1 N N N 87.119 8.150  44.083 0.551   7.384   -4.508 DVC 9 H6   non-polymer 3 3 171 ? ? ? 
PRD_000484 H70 H70 H  0 1 N N N 88.470 7.923  45.245 0.407   7.538   -2.741 DVC 9 H6A  non-polymer 3 3 172 ? ? ? 
PRD_000484 H71 H71 H  0 1 N N N 87.260 6.617  45.008 0.639   5.935   -3.478 DVC 9 H6B  non-polymer 3 3 173 ? ? ? 
PRD_000484 H72 H72 H  0 1 N N N 84.506 6.933  48.736 -2.552  3.880   -6.415 DVC 9 H3M  non-polymer 3 3 174 ? ? ? 
PRD_000484 H73 H73 H  0 0 N N N 84.065 8.508  49.479 -1.109  4.535   -7.225 DVC 9 H3MA non-polymer 3 3 175 ? ? ? 
PRD_000484 H74 H74 H  0 0 N N N 84.134 8.346  47.691 -1.026  2.965   -6.389 DVC 9 H3MB non-polymer 3 3 176 ? ? ? 
PRD_000484 H75 H75 H  0 0 N N N 87.245 5.942  46.902 -3.572  6.807   -5.152 DVC 9 HO41 non-polymer 3 3 177 ? ? ? 
# 
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_000484 N1  C1  SING N N 1   
PRD_000484 N1  C2  SING N N 2   
PRD_000484 C2  C3  SING N N 3   
PRD_000484 C2  C4  SING N N 4   
PRD_000484 C3  O1  DOUB N N 5   
PRD_000484 C4  C5  SING N N 6   
PRD_000484 C5  C6  SING N N 7   
PRD_000484 C5  C7  SING N N 8   
PRD_000484 N1  H1  SING N N 9   
PRD_000484 C1  H2  SING N N 10  
PRD_000484 C1  H3  SING N N 11  
PRD_000484 C1  H4  SING N N 12  
PRD_000484 C2  H5  SING N N 13  
PRD_000484 C4  H6  SING N N 14  
PRD_000484 C4  H7  SING N N 15  
PRD_000484 C5  H8  SING N N 16  
PRD_000484 C6  H9  SING N N 17  
PRD_000484 C6  H10 SING N N 18  
PRD_000484 C6  H11 SING N N 19  
PRD_000484 C7  H12 SING N N 20  
PRD_000484 C7  H13 SING N N 21  
PRD_000484 C7  H14 SING N N 22  
PRD_000484 N2  C8  SING N N 23  
PRD_000484 C8  C9  SING N N 24  
PRD_000484 C8  C10 SING N N 25  
PRD_000484 C9  O2  DOUB N N 26  
PRD_000484 CL1 C14 SING N N 27  
PRD_000484 C10 O3  SING N N 28  
PRD_000484 C10 C11 SING N N 29  
PRD_000484 C11 C12 DOUB Y N 30  
PRD_000484 C11 C13 SING Y N 31  
PRD_000484 C12 C14 SING Y N 32  
PRD_000484 C13 C15 DOUB Y N 33  
PRD_000484 C14 C16 DOUB Y N 34  
PRD_000484 C15 C16 SING Y N 35  
PRD_000484 C16 O4  SING N N 36  
PRD_000484 N2  H15 SING N N 37  
PRD_000484 C8  H16 SING N N 38  
PRD_000484 C10 H17 SING N N 39  
PRD_000484 O3  H18 SING N N 40  
PRD_000484 C12 H19 SING N N 41  
PRD_000484 C13 H20 SING N N 42  
PRD_000484 C15 H21 SING N N 43  
PRD_000484 N3  C17 SING N N 44  
PRD_000484 N3  H22 SING N N 45  
PRD_000484 C17 C18 SING N N 46  
PRD_000484 C17 C19 SING N N 47  
PRD_000484 C17 H23 SING N N 48  
PRD_000484 C18 O5  DOUB N N 49  
PRD_000484 C19 C20 SING N N 50  
PRD_000484 C19 H24 SING N N 51  
PRD_000484 C19 H25 SING N N 52  
PRD_000484 C20 O6  DOUB N N 53  
PRD_000484 C20 N4  SING N N 54  
PRD_000484 N4  H26 SING N N 55  
PRD_000484 N4  H27 SING N N 56  
PRD_000484 N5  C21 SING N N 57  
PRD_000484 N5  H28 SING N N 58  
PRD_000484 C21 C22 SING N N 59  
PRD_000484 C21 C23 SING N N 60  
PRD_000484 C21 H29 SING N N 61  
PRD_000484 C22 O7  DOUB N N 62  
PRD_000484 C23 C24 DOUB Y N 63  
PRD_000484 C23 C28 SING Y N 64  
PRD_000484 C24 C25 SING Y N 65  
PRD_000484 C24 H30 SING N N 66  
PRD_000484 C25 C26 DOUB Y N 67  
PRD_000484 C26 O8  SING N N 68  
PRD_000484 C26 C27 SING Y N 69  
PRD_000484 C27 C28 DOUB Y N 70  
PRD_000484 C28 H31 SING N N 71  
PRD_000484 N6  C29 SING N N 72  
PRD_000484 N6  H32 SING N N 73  
PRD_000484 C29 C30 SING N N 74  
PRD_000484 C29 C31 SING N N 75  
PRD_000484 C29 H33 SING N N 76  
PRD_000484 C30 O9  DOUB N N 77  
PRD_000484 C31 C32 DOUB Y N 78  
PRD_000484 C31 C36 SING Y N 79  
PRD_000484 C32 C33 SING Y N 80  
PRD_000484 C32 H34 SING N N 81  
PRD_000484 C33 C34 DOUB Y N 82  
PRD_000484 C33 H35 SING N N 83  
PRD_000484 C34 O10 SING N N 84  
PRD_000484 C34 C35 SING Y N 85  
PRD_000484 O10 H36 SING N N 86  
PRD_000484 C35 C36 DOUB Y N 87  
PRD_000484 C36 H37 SING N N 88  
PRD_000484 N7  C37 SING N N 89  
PRD_000484 O11 C40 SING N N 90  
PRD_000484 C40 C38 SING Y N 91  
PRD_000484 C40 C39 DOUB Y N 92  
PRD_000484 C38 C42 DOUB Y N 93  
PRD_000484 C42 C41 SING Y N 94  
PRD_000484 C41 C43 DOUB Y N 95  
PRD_000484 C41 C44 SING N N 96  
PRD_000484 C43 C39 SING Y N 97  
PRD_000484 C39 CL2 SING N N 98  
PRD_000484 C45 O12 DOUB N N 99  
PRD_000484 C45 C37 SING N N 100 
PRD_000484 C37 C44 SING N N 101 
PRD_000484 C44 O13 SING N N 102 
PRD_000484 N7  H38 SING N N 103 
PRD_000484 C37 H39 SING N N 104 
PRD_000484 C38 H40 SING N N 105 
PRD_000484 C42 H41 SING N N 106 
PRD_000484 C43 H42 SING N N 107 
PRD_000484 C44 H43 SING N N 108 
PRD_000484 N8  C52 SING N N 109 
PRD_000484 O14 C46 SING N N 110 
PRD_000484 C46 C47 SING Y N 111 
PRD_000484 C46 C48 DOUB Y N 112 
PRD_000484 C47 C51 DOUB Y N 113 
PRD_000484 C48 C49 SING Y N 114 
PRD_000484 C49 O15 SING N N 115 
PRD_000484 C49 C50 DOUB Y N 116 
PRD_000484 C50 C51 SING Y N 117 
PRD_000484 C51 C52 SING N N 118 
PRD_000484 C52 C53 SING N N 119 
PRD_000484 C53 O16 DOUB N N 120 
PRD_000484 C53 O17 SING N N 121 
PRD_000484 N8  H44 SING N N 122 
PRD_000484 C52 H45 SING N N 123 
PRD_000484 O14 H46 SING N N 124 
PRD_000484 C48 H47 SING N N 125 
PRD_000484 O15 H48 SING N N 126 
PRD_000484 C50 H49 SING N N 127 
PRD_000484 O17 H50 SING N N 128 
PRD_000484 C54 C55 SING N N 129 
PRD_000484 C54 C59 SING N N 130 
PRD_000484 C54 O18 SING N N 131 
PRD_000484 C54 H51 SING N N 132 
PRD_000484 C55 C56 SING N N 133 
PRD_000484 C55 O19 SING N N 134 
PRD_000484 C55 H52 SING N N 135 
PRD_000484 C56 C57 SING N N 136 
PRD_000484 C56 O20 SING N N 137 
PRD_000484 C56 H53 SING N N 138 
PRD_000484 C57 C58 SING N N 139 
PRD_000484 C57 O21 SING N N 140 
PRD_000484 C57 H54 SING N N 141 
PRD_000484 C58 O22 SING N N 142 
PRD_000484 C58 H55 SING N N 143 
PRD_000484 C58 H56 SING N N 144 
PRD_000484 C59 O21 SING N N 145 
PRD_000484 C59 H57 SING N N 146 
PRD_000484 O18 H58 SING N N 147 
PRD_000484 O19 H59 SING N N 148 
PRD_000484 O20 H60 SING N N 149 
PRD_000484 O22 H61 SING N N 150 
PRD_000484 O24 C60 SING N N 151 
PRD_000484 C61 C60 SING N N 152 
PRD_000484 C60 H62 SING N N 153 
PRD_000484 C62 C61 SING N N 154 
PRD_000484 C61 H63 SING N N 155 
PRD_000484 C61 H64 SING N N 156 
PRD_000484 C63 C62 SING N N 157 
PRD_000484 N9  C62 SING N N 158 
PRD_000484 C62 C66 SING N N 159 
PRD_000484 N9  H65 SING N N 160 
PRD_000484 N9  H66 SING N N 161 
PRD_000484 O25 C63 SING N N 162 
PRD_000484 O23 C63 SING N N 163 
PRD_000484 C63 C64 SING N N 164 
PRD_000484 O23 H67 SING N N 165 
PRD_000484 C65 C64 SING N N 166 
PRD_000484 C64 O24 SING N N 167 
PRD_000484 C64 H68 SING N N 168 
PRD_000484 C65 H69 SING N N 169 
PRD_000484 C65 H70 SING N N 170 
PRD_000484 C65 H71 SING N N 171 
PRD_000484 C66 H72 SING N N 172 
PRD_000484 C66 H73 SING N N 173 
PRD_000484 C66 H74 SING N N 174 
PRD_000484 O25 H75 SING N N 175 
PRD_000484 C3  N2  SING N N 176 
PRD_000484 C9  N3  SING N N 177 
PRD_000484 O4  C25 SING N N 178 
PRD_000484 C18 N5  SING N N 179 
PRD_000484 C27 O11 SING N N 180 
PRD_000484 C22 N6  SING N N 181 
PRD_000484 C30 N7  SING N N 182 
PRD_000484 C35 C47 SING N N 183 
PRD_000484 C45 N8  SING N N 184 
PRD_000484 O8  C59 SING N N 185 
PRD_000484 O13 C60 SING N N 186 
# 
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_000484 SMILES           ACDLabs              12.01 "O=C(O)C7c%10cc(O)cc(O)c%10c1c(O)ccc(c1)C8NC(=O)C3c9cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(OC4OC(CO)C(O)C(O)C4O)c(Oc5ccc(cc5Cl)C(OC6OC(C)C(O)(O)C(N)(C)C6)C(C(=O)N7)NC8=O)c9"                                                                                                                                                                                                                                                                                                                                                                                                   
PRD_000484 InChI            InChI                1.03  "InChI=1S/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24?,34?,35?,42?,44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,64?,65-/m0/s1" 
PRD_000484 InChIKey         InChI                1.03  WGNYATXHHZVWKP-RRLINTIDSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_000484 SMILES_CANONICAL CACTVS               3.370 "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)c(Cl)c2"                                                                                                                                                                                                                                                                                                                              
PRD_000484 SMILES           CACTVS               3.370 "CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)(N)C(O)(O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)c(Cl)c2"                                                                                                                                                                                                                                                                                                                                                     
PRD_000484 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C([C@@](C[C@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)Oc7ccc(cc7Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]8c9ccc(c(c9)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC8=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O"                                                                                                                                                                                                                                                                                                                              
PRD_000484 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)O)Oc7ccc(cc7Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC8c9ccc(c(c9)-c1c(cc(cc1O)O)C(NC(=O)C2NC8=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O"                                                                                                                                                                                                                                                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000484 
_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        "(1S,2S,18S,19R,22S,25S,28S,40S)-2-{[(2S,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2S)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)" 
# 
