data_PRDCC_000210
# 
_chem_comp.id                                    PRD_000210 
_chem_comp.name                                  "Teicoplanin Aglycone" 
_chem_comp.formula                               "C58 H45 Cl2 N7 O18" 
_chem_comp.formula_weight                        1198.920 
_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_000210 N1  N1  N  0 1 N N N -20.128 -39.066 -19.320 -7.995  4.554  -1.589 GHP 1 N    polymer 1 1 1   ? ? ? 
PRD_000210 C1  C1  C  0 1 N N R -20.423 -40.057 -18.326 -7.689  3.156  -1.920 GHP 1 CA   polymer 1 1 2   ? ? ? 
PRD_000210 C2  C2  C  0 1 N N N -19.494 -39.998 -17.118 -6.202  3.008  -2.095 GHP 1 C    polymer 1 1 3   ? ? ? 
PRD_000210 O1  O1  O  0 1 N N N -19.075 -38.907 -16.746 -5.484  3.977  -1.958 GHP 1 O    polymer 1 1 4   ? ? ? 
PRD_000210 C3  C3  C  0 1 Y N N -21.885 -40.051 -17.938 -8.188  2.267  -0.812 GHP 1 C1   polymer 1 1 5   ? ? ? 
PRD_000210 C4  C4  C  0 1 Y N N -22.317 -39.275 -16.767 -7.301  1.629  0.032  GHP 1 C2   polymer 1 1 6   ? ? ? 
PRD_000210 C5  C5  C  0 1 Y N N -23.745 -39.259 -16.404 -7.770  0.803  1.044  GHP 1 C3   polymer 1 1 7   ? ? ? 
PRD_000210 C6  C6  C  0 1 Y N N -24.720 -39.991 -17.222 -9.145  0.642  1.217  GHP 1 C4   polymer 1 1 8   ? ? ? 
PRD_000210 O2  O2  O  0 1 N N N -26.050 -39.957 -16.869 -9.618  -0.153 2.213  GHP 1 O4   polymer 1 1 9   ? ? ? 
PRD_000210 C7  C7  C  0 1 Y N N -24.279 -40.757 -18.398 -10.029 1.291  0.371  GHP 1 C5   polymer 1 1 10  ? ? ? 
PRD_000210 C8  C8  C  0 1 Y N N -22.857 -40.793 -18.756 -9.550  2.100  -0.641 GHP 1 C6   polymer 1 1 11  ? ? ? 
PRD_000210 O3  O3  O  0 1 N N N -19.003 -47.457 -14.356 -3.127  -4.107 -0.702 3MY 2 OBD  polymer 1 1 12  ? ? ? 
PRD_000210 C9  C9  C  0 1 Y N N -18.577 -46.162 -14.581 -3.420  -3.029 -1.504 3MY 2 CZ   polymer 1 1 13  ? ? ? 
PRD_000210 C10 C10 C  0 1 Y N N -17.946 -45.431 -13.540 -4.681  -2.472 -1.576 3MY 2 CE2  polymer 1 1 14  ? ? ? 
PRD_000210 C11 C11 C  0 1 Y N N -17.561 -44.099 -13.752 -4.880  -1.329 -2.335 3MY 2 CD2  polymer 1 1 15  ? ? ? 
PRD_000210 CL1 CL1 CL 0 0 N N N -17.661 -46.135 -11.989 -6.008  -3.198 -0.724 3MY 2 CL   polymer 1 1 16  ? ? ? 
PRD_000210 C12 C12 C  0 1 Y N N -18.815 -45.552 -15.853 -2.388  -2.517 -2.290 3MY 2 CE1  polymer 1 1 17  ? ? ? 
PRD_000210 C13 C13 C  0 1 Y N N -18.411 -44.217 -16.070 -2.590  -1.373 -3.035 3MY 2 CD1  polymer 1 1 18  ? ? ? 
PRD_000210 C14 C14 C  0 1 Y N N -17.788 -43.483 -15.021 -3.824  -0.747 -3.017 3MY 2 CG   polymer 1 1 19  ? ? ? 
PRD_000210 C15 C15 C  0 1 N N N -17.401 -42.028 -15.189 -3.989  0.595  -3.675 3MY 2 CB   polymer 1 1 20  ? ? ? 
PRD_000210 C16 C16 C  0 1 N N R -18.542 -41.045 -15.078 -4.213  1.673  -2.608 3MY 2 CA   polymer 1 1 21  ? ? ? 
PRD_000210 C17 C17 C  0 1 N N N -19.329 -41.165 -13.783 -3.560  1.336  -1.303 3MY 2 C    polymer 1 1 22  ? ? ? 
PRD_000210 O4  O4  O  0 1 N N N -18.894 -40.751 -12.723 -3.407  0.182  -0.974 3MY 2 O    polymer 1 1 23  ? ? ? 
PRD_000210 N2  N2  N  0 1 N N N -19.394 -41.152 -16.243 -5.660  1.818  -2.401 3MY 2 N    polymer 1 1 24  ? ? ? 
PRD_000210 N3  N3  N  0 1 N N N -20.598 -41.815 -13.738 -3.133  2.268  -0.430 3FG 3 N    polymer 1 1 25  ? ? ? 
PRD_000210 O5  O5  O  0 1 N N N -23.608 -37.625 -10.500 -4.301  2.003  5.363  3FG 3 OD1  polymer 1 1 26  ? ? ? 
PRD_000210 C18 C18 C  0 1 Y N N -23.353 -38.422 -11.596 -4.445  1.649  4.057  3FG 3 CD1  polymer 1 1 27  ? ? ? 
PRD_000210 C19 C19 C  0 1 Y N N -22.493 -39.611 -11.471 -3.408  1.868  3.161  3FG 3 CG1  polymer 1 1 28  ? ? ? 
PRD_000210 C20 C20 C  0 1 Y N N -23.950 -38.073 -12.903 -5.633  1.075  3.629  3FG 3 CZ   polymer 1 1 29  ? ? ? 
PRD_000210 C21 C21 C  0 1 Y N N -23.685 -38.914 -14.073 -5.772  0.700  2.299  3FG 3 CD2  polymer 1 1 30  ? ? ? 
PRD_000210 O6  O6  O  0 1 N Y N -24.229 -38.516 -15.308 -6.919  0.132  1.861  3FG 3 OD2  polymer 1 1 31  ? ? ? 
PRD_000210 C22 C22 C  0 1 Y N N -22.850 -40.070 -13.966 -4.727  0.913  1.412  3FG 3 CG2  polymer 1 1 32  ? ? ? 
PRD_000210 C23 C23 C  0 1 Y N N -22.248 -40.423 -12.617 -3.559  1.519  1.827  3FG 3 CB   polymer 1 1 33  ? ? ? 
PRD_000210 C24 C24 C  0 1 N N S -21.364 -41.652 -12.519 -2.485  1.868  0.835  3FG 3 CA   polymer 1 1 34  ? ? ? 
PRD_000210 C25 C25 C  0 1 N N N -22.101 -42.920 -12.048 -1.496  0.793  0.577  3FG 3 C    polymer 1 1 35  ? ? ? 
PRD_000210 O7  O7  O  0 1 N N N -22.718 -42.937 -10.999 -1.089  0.693  -0.572 3FG 3 O    polymer 1 1 36  ? ? ? 
PRD_000210 N4  N4  N  0 1 N N N -22.453 -43.902 -13.074 -0.960  -0.073 1.439  GHP 4 N    polymer 1 1 37  ? ? ? 
PRD_000210 C26 C26 C  0 1 N N R -23.061 -45.136 -12.576 0.138   -0.925 1.028  GHP 4 CA   polymer 1 1 38  ? ? ? 
PRD_000210 C27 C27 C  0 1 N N N -24.579 -45.150 -12.633 1.318   -0.913 1.961  GHP 4 C    polymer 1 1 39  ? ? ? 
PRD_000210 O8  O8  O  0 1 N N N -25.193 -44.708 -13.598 1.248   -1.362 3.082  GHP 4 O    polymer 1 1 40  ? ? ? 
PRD_000210 C28 C28 C  0 1 Y N N -22.462 -46.316 -13.291 -0.251  -2.312 0.623  GHP 4 C1   polymer 1 1 41  ? ? ? 
PRD_000210 C29 C29 C  0 1 Y N N -20.997 -46.340 -13.422 -1.532  -2.620 0.213  GHP 4 C2   polymer 1 1 42  ? ? ? 
PRD_000210 C30 C30 C  0 1 Y N N -20.378 -47.440 -14.209 -1.846  -3.894 -0.240 GHP 4 C3   polymer 1 1 43  ? ? ? 
PRD_000210 C31 C31 C  0 1 Y N N -21.239 -48.483 -14.846 -0.905  -4.908 -0.245 GHP 4 C4   polymer 1 1 44  ? ? ? 
PRD_000210 O9  O9  O  0 1 N N N -20.669 -49.469 -15.602 -1.229  -6.158 -0.675 GHP 4 O4   polymer 1 1 45  ? ? ? 
PRD_000210 C32 C32 C  0 1 Y N N -22.710 -48.445 -14.709 0.370   -4.597 0.182  GHP 4 C5   polymer 1 1 46  ? ? ? 
PRD_000210 C33 C33 C  0 1 Y N N -23.354 -47.342 -13.927 0.693   -3.326 0.636  GHP 4 C6   polymer 1 1 47  ? ? ? 
PRD_000210 N5  N5  N  0 1 N N N -25.241 -45.839 -11.560 2.469   -0.376 1.488  GHP 5 N    polymer 1 1 48  ? ? ? 
PRD_000210 C34 C34 C  0 1 N N R -26.595 -46.301 -11.791 3.763   -0.551 2.132  GHP 5 CA   polymer 1 1 49  ? ? ? 
PRD_000210 C35 C35 C  0 1 N N N -26.753 -47.672 -11.227 4.605   -1.489 1.304  GHP 5 C    polymer 1 1 50  ? ? ? 
PRD_000210 O10 O10 O  0 1 N N N -26.058 -47.968 -10.265 5.023   -2.474 1.877  GHP 5 O    polymer 1 1 51  ? ? ? 
PRD_000210 C36 C36 C  0 1 Y N N -27.679 -45.425 -11.243 4.525   0.756  2.187  GHP 5 C1   polymer 1 1 52  ? ? ? 
PRD_000210 C37 C37 C  0 1 Y N N -27.754 -45.214 -9.790  5.331   1.021  3.280  GHP 5 C2   polymer 1 1 53  ? ? ? 
PRD_000210 C38 C38 C  0 1 Y N N -28.905 -44.453 -9.225  6.051   2.201  3.338  GHP 5 C3   polymer 1 1 54  ? ? ? 
PRD_000210 C39 C39 C  0 1 Y N N -29.944 -43.930 -10.141 5.969   3.111  2.295  GHP 5 C4   polymer 1 1 55  ? ? ? 
PRD_000210 O11 O11 O  0 1 N N N -31.022 -43.265 -9.609  6.691   4.265  2.365  GHP 5 O4   polymer 1 1 56  ? ? ? 
PRD_000210 C40 C40 C  0 1 Y N N -29.848 -44.177 -11.618 5.168   2.861  1.196  GHP 5 C5   polymer 1 1 57  ? ? ? 
PRD_000210 C41 C41 C  0 1 Y N N -28.739 -44.920 -12.183 4.420   1.667  1.163  GHP 5 C6   polymer 1 1 58  ? ? ? 
PRD_000210 N6  N6  N  0 1 N N N -27.842 -48.510 -11.590 4.913   -1.362 0.069  OMY 6 N    polymer 1 1 59  ? ? ? 
PRD_000210 C42 C42 C  0 1 N N S -28.726 -48.158 -12.639 6.042   -1.498 -0.797 OMY 6 CA   polymer 1 1 60  ? ? ? 
PRD_000210 O12 O12 O  0 1 N N N -23.453 -49.424 -15.352 1.400   -5.513 0.112  OMY 6 OCZ  polymer 1 1 61  ? ? ? 
PRD_000210 C43 C43 C  0 1 Y N N -25.184 -50.428 -14.004 2.272   -3.957 -1.445 OMY 6 CE2  polymer 1 1 62  ? ? ? 
PRD_000210 C44 C44 C  0 1 Y N N -25.697 -48.474 -15.513 3.765   -5.008 0.117  OMY 6 CE1  polymer 1 1 63  ? ? ? 
PRD_000210 C45 C45 C  0 1 Y N N -24.770 -49.451 -14.959 2.490   -4.839 -0.388 OMY 6 CZ   polymer 1 1 64  ? ? ? 
PRD_000210 C46 C46 C  0 1 Y N N -27.453 -49.453 -14.143 4.580   -3.340 -1.412 OMY 6 CG   polymer 1 1 65  ? ? ? 
PRD_000210 C47 C47 C  0 1 Y N N -26.521 -50.418 -13.581 3.314   -3.202 -1.946 OMY 6 CD2  polymer 1 1 66  ? ? ? 
PRD_000210 C48 C48 C  0 1 Y N N -27.027 -48.467 -15.085 4.806   -4.253 -0.394 OMY 6 CD1  polymer 1 1 67  ? ? ? 
PRD_000210 C49 C49 C  0 1 N N R -28.843 -49.339 -13.589 5.727   -2.503 -1.925 OMY 6 CB   polymer 1 1 68  ? ? ? 
PRD_000210 CL2 CL2 CL 0 0 N N N -25.186 -47.312 -16.714 4.058   -6.144 1.396  OMY 6 CL   polymer 1 1 69  ? ? ? 
PRD_000210 O13 O13 O  0 1 N N N -30.402 -48.037 -10.951 7.474   -0.179 -2.026 OMY 6 O    polymer 1 1 70  ? ? ? 
PRD_000210 C50 C50 C  0 1 N N N -30.036 -47.667 -12.058 6.460   -0.180 -1.371 OMY 6 C    polymer 1 1 71  ? ? ? 
PRD_000210 O14 O14 O  0 1 N N N -29.289 -50.511 -12.987 5.353   -1.815 -3.119 OMY 6 ODE  polymer 1 1 72  ? ? ? 
PRD_000210 N7  N7  N  0 1 N N N -30.891 -46.833 -12.875 5.791   0.964  -1.206 3FG 7 N    polymer 1 1 73  ? ? ? 
PRD_000210 O15 O15 O  0 1 N N N -29.822 -41.597 -12.783 3.844   5.322  1.408  3FG 7 OD1  polymer 1 1 74  ? ? ? 
PRD_000210 C51 C51 C  0 1 Y N N -30.862 -42.436 -13.057 4.354   4.981  0.191  3FG 7 CD1  polymer 1 1 75  ? ? ? 
PRD_000210 C52 C52 C  0 1 Y N N -30.892 -43.720 -12.475 5.030   3.769  0.042  3FG 7 CG1  polymer 1 1 76  ? ? ? 
PRD_000210 C53 C53 C  0 1 Y N N -31.972 -42.008 -13.968 4.169   5.841  -0.875 3FG 7 CZ   polymer 1 1 77  ? ? ? 
PRD_000210 C54 C54 C  0 1 Y N N -33.078 -42.960 -14.271 4.694   5.508  -2.115 3FG 7 CD2  polymer 1 1 78  ? ? ? 
PRD_000210 O16 O16 O  0 1 N Y N -34.132 -42.588 -15.079 4.512   6.336  -3.176 3FG 7 OD2  polymer 1 1 79  ? ? ? 
PRD_000210 C55 C55 C  0 1 Y N N -33.088 -44.305 -13.694 5.400   4.328  -2.267 3FG 7 CG2  polymer 1 1 80  ? ? ? 
PRD_000210 C56 C56 C  0 1 Y N N -32.025 -44.706 -12.819 5.589   3.456  -1.203 3FG 7 CB   polymer 1 1 81  ? ? ? 
PRD_000210 C57 C57 C  0 1 N N S -31.994 -46.125 -12.288 6.416   2.242  -1.478 3FG 7 CA   polymer 1 1 82  ? ? ? 
PRD_000210 C58 C58 C  0 1 N N N -33.285 -46.850 -12.432 7.694   2.363  -0.688 3FG 7 C    polymer 1 1 83  ? ? ? 
PRD_000210 O17 O17 O  0 1 N N N -33.493 -47.525 -13.481 7.873   1.664  0.281  3FG 7 O    polymer 1 1 84  ? ? ? 
PRD_000210 O18 O18 O  0 1 N Y N -34.202 -46.621 -11.591 8.633   3.247  -1.062 3FG 7 OXT  polymer 1 1 85  ? ? ? 
PRD_000210 H1  H1  H  0 1 N N N -20.769 -39.157 -20.082 -7.689  5.175  -2.323 GHP 1 H    polymer 1 1 86  ? ? ? 
PRD_000210 H2  H2  H  0 1 N Y N -20.215 -38.155 -18.918 -8.980  4.674  -1.402 GHP 1 H2   polymer 1 1 87  ? ? ? 
PRD_000210 H3  H3  H  0 1 N N N -20.241 -41.036 -18.793 -8.194  2.887  -2.848 GHP 1 HA   polymer 1 1 88  ? ? ? 
PRD_000210 H4  H4  H  0 1 N N N -21.597 -38.724 -16.180 -6.240  1.782  -0.093 GHP 1 HC2  polymer 1 1 89  ? ? ? 
PRD_000210 H5  H5  H  0 1 N N N -26.555 -40.473 -17.487 -9.767  0.311  3.049  GHP 1 HO4  polymer 1 1 90  ? ? ? 
PRD_000210 H6  H6  H  0 1 N N N -25.001 -41.292 -18.997 -11.094 1.168  0.504  GHP 1 H5   polymer 1 1 91  ? ? ? 
PRD_000210 H7  H7  H  0 1 N N N -22.526 -41.360 -19.614 -10.240 2.607  -1.301 GHP 1 H6   polymer 1 1 92  ? ? ? 
PRD_000210 H8  H8  H  0 1 N N N -19.300 -46.109 -16.641 -1.433  -3.017 -2.326 3MY 2 HE1  polymer 1 1 93  ? ? ? 
PRD_000210 H9  H9  H  0 1 N N N -17.093 -43.539 -12.956 -5.867  -0.895 -2.401 3MY 2 HD2  polymer 1 1 94  ? ? ? 
PRD_000210 H10 H10 H  0 1 N N N -18.574 -43.753 -17.031 -1.784  -0.974 -3.635 3MY 2 HD1  polymer 1 1 95  ? ? ? 
PRD_000210 H11 H11 H  0 0 N N N -16.661 -41.780 -14.414 -3.089  0.831  -4.248 3MY 2 HB1C polymer 1 1 96  ? ? ? 
PRD_000210 H12 H12 H  0 0 N N N -16.944 -41.909 -16.183 -4.841  0.570  -4.356 3MY 2 HB2C polymer 1 1 97  ? ? ? 
PRD_000210 H13 H13 H  0 1 N N N -18.097 -40.039 -15.084 -3.812  2.618  -2.988 3MY 2 HA   polymer 1 1 98  ? ? ? 
PRD_000210 H14 H14 H  0 1 N N N -19.897 -41.994 -16.439 -6.235  1.043  -2.480 3MY 2 H    polymer 1 1 99  ? ? ? 
PRD_000210 H15 H15 H  0 1 N N N -20.941 -42.355 -14.507 -3.250  3.207  -0.639 3FG 3 H    polymer 1 1 100 ? ? ? 
PRD_000210 H16 H16 H  0 1 N N N -20.636 -41.428 -11.725 -1.953  2.760  1.211  3FG 3 HA   polymer 1 1 101 ? ? ? 
PRD_000210 H17 H17 H  0 1 N N N -24.176 -36.907 -10.755 -4.586  2.906  5.559  3FG 3 HD1  polymer 1 1 102 ? ? ? 
PRD_000210 H18 H18 H  0 1 N N N -22.051 -39.866 -10.519 -2.484  2.311  3.500  3FG 3 HG1  polymer 1 1 103 ? ? ? 
PRD_000210 H19 H19 H  0 1 N N N -24.580 -37.200 -12.995 -6.446  0.923  4.323  3FG 3 HZ   polymer 1 1 104 ? ? ? 
PRD_000210 H20 H20 H  0 1 N N N -22.650 -40.683 -14.832 -4.844  0.589  0.389  3FG 3 HG2  polymer 1 1 105 ? ? ? 
PRD_000210 H21 H21 H  0 1 N N N -22.289 -43.741 -14.047 -1.307  -0.130 2.337  GHP 4 H    polymer 1 1 106 ? ? ? 
PRD_000210 H22 H22 H  0 1 N N N -22.785 -45.232 -11.516 0.539   -0.452 0.085  GHP 4 HA   polymer 1 1 107 ? ? ? 
PRD_000210 H23 H23 H  0 1 N N N -20.387 -45.579 -12.959 -2.301  -1.863 0.254  GHP 4 HC2  polymer 1 1 108 ? ? ? 
PRD_000210 H24 H24 H  0 1 N N N -21.347 -50.047 -15.933 -1.087  -6.298 -1.621 GHP 4 HO4  polymer 1 1 109 ? ? ? 
PRD_000210 H25 H25 H  0 1 N N N -24.428 -47.287 -13.824 1.687   -3.120 1.007  GHP 4 H6   polymer 1 1 110 ? ? ? 
PRD_000210 H26 H26 H  0 1 N N N -24.783 -45.994 -10.684 2.423   0.159  0.672  GHP 5 H    polymer 1 1 111 ? ? ? 
PRD_000210 H27 H27 H  0 1 N N N -26.748 -46.372 -12.878 3.640   -0.938 3.138  GHP 5 HA   polymer 1 1 112 ? ? ? 
PRD_000210 H28 H28 H  0 1 N N N -26.985 -45.605 -9.140  5.397   0.307  4.086  GHP 5 HC2  polymer 1 1 113 ? ? ? 
PRD_000210 H29 H29 H  0 1 N N N -28.980 -44.285 -8.161  6.681   2.411  4.192  GHP 5 H3   polymer 1 1 114 ? ? ? 
PRD_000210 H30 H30 H  0 1 N N N -31.601 -42.989 -10.309 7.577   4.198  1.983  GHP 5 HO4  polymer 1 1 115 ? ? ? 
PRD_000210 H31 H31 H  0 1 N N N -28.676 -45.105 -13.245 3.745   1.492  0.341  GHP 5 H6   polymer 1 1 116 ? ? ? 
PRD_000210 H32 H32 H  0 1 N N N -27.987 -49.366 -11.094 4.130   -1.065 -0.435 OMY 6 H    polymer 1 1 117 ? ? ? 
PRD_000210 H33 H33 H  0 1 N N N -28.285 -47.325 -13.205 6.894   -1.911 -0.235 OMY 6 HA   polymer 1 1 118 ? ? ? 
PRD_000210 H34 H34 H  0 1 N N N -24.486 -51.156 -13.617 1.285   -3.858 -1.874 OMY 6 HE2  polymer 1 1 119 ? ? ? 
PRD_000210 H35 H35 H  0 1 N N N -26.858 -51.126 -12.839 3.133   -2.498 -2.747 OMY 6 HD2  polymer 1 1 120 ? ? ? 
PRD_000210 H36 H36 H  0 1 N N N -27.721 -47.729 -15.460 5.803   -4.373 0.006  OMY 6 HD1  polymer 1 1 121 ? ? ? 
PRD_000210 H37 H37 H  0 1 N N N -29.521 -49.056 -14.407 6.595   -3.137 -2.119 OMY 6 HB   polymer 1 1 122 ? ? ? 
PRD_000210 H38 H38 H  0 1 N N N -30.170 -50.382 -12.656 5.144   -2.399 -3.861 OMY 6 HDE  polymer 1 1 123 ? ? ? 
PRD_000210 H39 H39 H  0 1 N N N -30.713 -46.749 -13.855 4.858   0.924  -0.915 3FG 7 H    polymer 1 1 124 ? ? ? 
PRD_000210 H40 H40 H  0 1 N N N -31.795 -46.047 -11.209 6.682   2.269  -2.540 3FG 7 HA   polymer 1 1 125 ? ? ? 
PRD_000210 H41 H41 H  0 1 N N N -29.946 -40.777 -13.246 4.458   5.819  1.966  3FG 7 HD1  polymer 1 1 126 ? ? ? 
PRD_000210 H42 H42 H  0 1 N N N -31.971 -41.019 -14.401 3.623   6.763  -0.743 3FG 7 HZ   polymer 1 1 127 ? ? ? 
PRD_000210 H43 H43 H  0 1 N Y N -34.739 -43.314 -15.163 5.207   7.000  -3.280 3FG 7 HD2  polymer 1 1 128 ? ? ? 
PRD_000210 H44 H44 H  0 1 N N N -33.890 -44.990 -13.925 5.814   4.079  -3.234 3FG 7 HG2  polymer 1 1 129 ? ? ? 
PRD_000210 H45 H45 H  0 1 N N N -35.010 -47.026 -11.885 9.435   3.288  -0.524 3FG 7 HXT  polymer 1 1 130 ? ? ? 
# 
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_000210 N1  C1  SING N N 1   
PRD_000210 N1  H1  SING N N 2   
PRD_000210 N1  H2  SING N N 3   
PRD_000210 C1  C2  SING N N 4   
PRD_000210 C1  C3  SING N N 5   
PRD_000210 C1  H3  SING N N 6   
PRD_000210 C2  O1  DOUB N N 7   
PRD_000210 C3  C4  DOUB Y N 8   
PRD_000210 C3  C8  SING Y N 9   
PRD_000210 C4  C5  SING Y N 10  
PRD_000210 C4  H4  SING N N 11  
PRD_000210 C5  C6  DOUB Y N 12  
PRD_000210 C6  O2  SING N N 13  
PRD_000210 C6  C7  SING Y N 14  
PRD_000210 O2  H5  SING N N 15  
PRD_000210 C7  C8  DOUB Y N 16  
PRD_000210 C7  H6  SING N N 17  
PRD_000210 C8  H7  SING N N 18  
PRD_000210 O3  C9  SING N N 19  
PRD_000210 C9  C10 SING Y N 20  
PRD_000210 C9  C12 DOUB Y N 21  
PRD_000210 C10 C11 DOUB Y N 22  
PRD_000210 C10 CL1 SING N N 23  
PRD_000210 C11 C14 SING Y N 24  
PRD_000210 C12 C13 SING Y N 25  
PRD_000210 C13 C14 DOUB Y N 26  
PRD_000210 C14 C15 SING N N 27  
PRD_000210 C15 C16 SING N N 28  
PRD_000210 C16 C17 SING N N 29  
PRD_000210 C16 N2  SING N N 30  
PRD_000210 C17 O4  DOUB N N 31  
PRD_000210 C12 H8  SING N N 32  
PRD_000210 C11 H9  SING N N 33  
PRD_000210 C13 H10 SING N N 34  
PRD_000210 C15 H11 SING N N 35  
PRD_000210 C15 H12 SING N N 36  
PRD_000210 C16 H13 SING N N 37  
PRD_000210 N2  H14 SING N N 38  
PRD_000210 N3  C24 SING N N 39  
PRD_000210 O5  C18 SING N N 40  
PRD_000210 C18 C19 SING Y N 41  
PRD_000210 C18 C20 DOUB Y N 42  
PRD_000210 C19 C23 DOUB Y N 43  
PRD_000210 C20 C21 SING Y N 44  
PRD_000210 C21 O6  SING N N 45  
PRD_000210 C21 C22 DOUB Y N 46  
PRD_000210 C22 C23 SING Y N 47  
PRD_000210 C23 C24 SING N N 48  
PRD_000210 C24 C25 SING N N 49  
PRD_000210 C25 O7  DOUB N N 50  
PRD_000210 N3  H15 SING N N 51  
PRD_000210 C24 H16 SING N N 52  
PRD_000210 O5  H17 SING N N 53  
PRD_000210 C19 H18 SING N N 54  
PRD_000210 C20 H19 SING N N 55  
PRD_000210 C22 H20 SING N N 56  
PRD_000210 N4  C26 SING N N 57  
PRD_000210 N4  H21 SING N N 58  
PRD_000210 C26 C27 SING N N 59  
PRD_000210 C26 C28 SING N N 60  
PRD_000210 C26 H22 SING N N 61  
PRD_000210 C27 O8  DOUB N N 62  
PRD_000210 C28 C29 DOUB Y N 63  
PRD_000210 C28 C33 SING Y N 64  
PRD_000210 C29 C30 SING Y N 65  
PRD_000210 C29 H23 SING N N 66  
PRD_000210 C30 C31 DOUB Y N 67  
PRD_000210 C31 O9  SING N N 68  
PRD_000210 C31 C32 SING Y N 69  
PRD_000210 O9  H24 SING N N 70  
PRD_000210 C32 C33 DOUB Y N 71  
PRD_000210 C33 H25 SING N N 72  
PRD_000210 N5  C34 SING N N 73  
PRD_000210 N5  H26 SING N N 74  
PRD_000210 C34 C35 SING N N 75  
PRD_000210 C34 C36 SING N N 76  
PRD_000210 C34 H27 SING N N 77  
PRD_000210 C35 O10 DOUB N N 78  
PRD_000210 C36 C37 DOUB Y N 79  
PRD_000210 C36 C41 SING Y N 80  
PRD_000210 C37 C38 SING Y N 81  
PRD_000210 C37 H28 SING N N 82  
PRD_000210 C38 C39 DOUB Y N 83  
PRD_000210 C38 H29 SING N N 84  
PRD_000210 C39 O11 SING N N 85  
PRD_000210 C39 C40 SING Y N 86  
PRD_000210 O11 H30 SING N N 87  
PRD_000210 C40 C41 DOUB Y N 88  
PRD_000210 C41 H31 SING N N 89  
PRD_000210 N6  C42 SING N N 90  
PRD_000210 O12 C45 SING N N 91  
PRD_000210 C45 C43 SING Y N 92  
PRD_000210 C45 C44 DOUB Y N 93  
PRD_000210 C43 C47 DOUB Y N 94  
PRD_000210 C47 C46 SING Y N 95  
PRD_000210 C46 C48 DOUB Y N 96  
PRD_000210 C46 C49 SING N N 97  
PRD_000210 C48 C44 SING Y N 98  
PRD_000210 C44 CL2 SING N N 99  
PRD_000210 C50 O13 DOUB N N 100 
PRD_000210 C50 C42 SING N N 101 
PRD_000210 C42 C49 SING N N 102 
PRD_000210 C49 O14 SING N N 103 
PRD_000210 N6  H32 SING N N 104 
PRD_000210 C42 H33 SING N N 105 
PRD_000210 C43 H34 SING N N 106 
PRD_000210 C47 H35 SING N N 107 
PRD_000210 C48 H36 SING N N 108 
PRD_000210 C49 H37 SING N N 109 
PRD_000210 O14 H38 SING N N 110 
PRD_000210 N7  C57 SING N N 111 
PRD_000210 O15 C51 SING N N 112 
PRD_000210 C51 C52 SING Y N 113 
PRD_000210 C51 C53 DOUB Y N 114 
PRD_000210 C52 C56 DOUB Y N 115 
PRD_000210 C53 C54 SING Y N 116 
PRD_000210 C54 O16 SING N N 117 
PRD_000210 C54 C55 DOUB Y N 118 
PRD_000210 C55 C56 SING Y N 119 
PRD_000210 C56 C57 SING N N 120 
PRD_000210 C57 C58 SING N N 121 
PRD_000210 C58 O17 DOUB N N 122 
PRD_000210 C58 O18 SING N N 123 
PRD_000210 N7  H39 SING N N 124 
PRD_000210 C57 H40 SING N N 125 
PRD_000210 O15 H41 SING N N 126 
PRD_000210 C53 H42 SING N N 127 
PRD_000210 O16 H43 SING N N 128 
PRD_000210 C55 H44 SING N N 129 
PRD_000210 O18 H45 SING N N 130 
PRD_000210 C2  N2  SING N N 131 
PRD_000210 C5  O6  SING N N 132 
PRD_000210 O3  C30 SING N N 133 
PRD_000210 C17 N3  SING N N 134 
PRD_000210 C25 N4  SING N N 135 
PRD_000210 C27 N5  SING N N 136 
PRD_000210 C32 O12 SING N N 137 
PRD_000210 C40 C52 SING N N 138 
PRD_000210 C35 N6  SING N N 139 
PRD_000210 C50 N7  SING N N 140 
# 
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_000210 SMILES           ACDLabs              12.01 "O=C(O)C2c%11cc(O)cc(O)c%11c1c(O)ccc(c1)C7C(=O)NC(C(=O)N2)C(O)c%10ccc(Oc9cc6cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c8ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)NC6C(=O)N7)c8)c9O)c(Cl)c%10"                                                                                                                                                                                                                                                                                  
PRD_000210 InChI            InChI                1.03  "InChI=1S/C58H45Cl2N7O18/c59-32-9-21-1-7-38(32)84-41-16-26-17-42(51(41)74)85-39-8-4-24(14-33(39)60)50(73)49-57(80)66-48(58(81)82)31-19-28(69)20-37(72)43(31)30-13-23(3-5-35(30)70)45(54(77)67-49)64-56(79)47(26)65-55(78)46-25-11-27(68)18-29(12-25)83-40-15-22(2-6-36(40)71)44(61)53(76)62-34(10-21)52(75)63-46/h1-9,11-20,34,44-50,68-74H,10,61H2,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,81,82)/t34-,44?,45?,46?,47?,48?,49?,50?/m1/s1" 
PRD_000210 InChIKey         InChI                1.03  DKVBOUDTNWVDEP-VLPGWWDYSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                 
PRD_000210 SMILES_CANONICAL CACTVS               3.370 "N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[C@H](NC7=O)C(O)=O)c4O)c(Cl)c3"                                                                                                                                                                                                                                                   
PRD_000210 SMILES           CACTVS               3.370 "N[CH]1C(=O)N[CH]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[CH](O)[CH]7NC(=O)[CH](NC(=O)[CH]5NC(=O)[CH](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[CH](NC7=O)C(O)=O)c4O)c(Cl)c3"                                                                                                                                                                                                                                                                
PRD_000210 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C[C@@H]3C(=O)N[C@@H](c4cc(cc(c4)Oc5cc(ccc5O)[C@H](C(=O)N3)N)O)C(=O)N[C@@H]6c7cc(c(c(c7)Oc8ccc(cc8Cl)[C@H]([C@H]9C(=O)N[C@@H](c1cc(cc(c1-c1cc(ccc1O)[C@H](C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl"                                                                                                                                                                                                                                                     
PRD_000210 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CC3C(=O)NC(c4cc(cc(c4)Oc5cc(ccc5O)C(C(=O)N3)N)O)C(=O)NC6c7cc(c(c(c7)Oc8ccc(cc8Cl)C(C9C(=O)NC(c1cc(cc(c1-c1cc(ccc1O)C(C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl"                                                                                                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000210 
_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,19R,22S,34S,37R,40S,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (non-preferred name)" 
# 
