data_PRDCC_001065
# 
_chem_comp.id                                    PRD_001065 
_chem_comp.name                                  teicoplanin 
_chem_comp.formula                               "C88 H97 Cl2 N9 O34" 
_chem_comp.formula_weight                        1895.658 
_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_001065 N1  N1  N  0 1 N N N 8.990  -20.879 496.689 -10.806 3.055  0.298  GHP 1  N    polymer     1 1 1   ? ? ? 
PRD_001065 C1  C1  C  0 1 N N R 7.989  -20.495 497.743 -9.927  2.068  -0.342 GHP 1  CA   polymer     1 1 2   ? ? ? 
PRD_001065 C2  C2  C  0 1 N N N 6.826  -20.041 497.074 -8.509  2.573  -0.321 GHP 1  C    polymer     1 1 3   ? ? ? 
PRD_001065 O1  O1  O  0 1 N N N 6.575  -20.533 495.985 -7.869  2.494  -1.347 GHP 1  O    polymer     1 1 4   ? ? ? 
PRD_001065 C3  C3  C  0 1 Y N N 7.670  -21.557 498.629 -10.048 0.753  0.376  GHP 1  C1   polymer     1 1 5   ? ? ? 
PRD_001065 C4  C4  C  0 1 Y N N 6.636  -22.456 498.319 -9.010  0.246  1.132  GHP 1  C2   polymer     1 1 6   ? ? ? 
PRD_001065 C5  C5  C  0 1 Y N N 6.284  -23.499 499.198 -9.155  -0.967 1.788  GHP 1  C3   polymer     1 1 7   ? ? ? 
PRD_001065 C6  C6  C  0 1 Y N N 7.019  -23.653 500.392 -10.345 -1.678 1.679  GHP 1  C4   polymer     1 1 8   ? ? ? 
PRD_001065 O2  O2  O  0 1 N N N 6.654  -24.689 501.206 -10.491 -2.868 2.321  GHP 1  O4   polymer     1 1 9   ? ? ? 
PRD_001065 C7  C7  C  0 1 Y N N 8.072  -22.779 500.699 -11.384 -1.170 0.917  GHP 1  C5   polymer     1 1 10  ? ? ? 
PRD_001065 C8  C8  C  0 1 Y N N 8.391  -21.735 499.820 -11.233 0.040  0.269  GHP 1  C6   polymer     1 1 11  ? ? ? 
PRD_001065 O3  O3  O  0 1 N N N 2.633  -14.782 501.412 -0.662  5.395  0.382  3MY 2  OBD  polymer     1 1 12  ? ? ? 
PRD_001065 C9  C9  C  0 1 Y N N 3.190  -15.341 500.260 -2.014  5.205  0.170  3MY 2  CZ   polymer     1 1 13  ? ? ? 
PRD_001065 C10 C10 C  0 1 Y N N 2.388  -15.301 499.121 -2.998  5.786  0.939  3MY 2  CE2  polymer     1 1 14  ? ? ? 
PRD_001065 C11 C11 C  0 1 Y N N 2.878  -15.894 497.929 -4.327  5.455  0.710  3MY 2  CD2  polymer     1 1 15  ? ? ? 
PRD_001065 CL1 CL1 CL 0 0 N N N 0.649  -14.457 499.327 -2.585  6.926  2.182  3MY 2  CL   polymer     1 1 16  ? ? ? 
PRD_001065 C12 C12 C  0 1 Y N N 4.458  -15.944 500.222 -2.349  4.366  -0.891 3MY 2  CE1  polymer     1 1 17  ? ? ? 
PRD_001065 C13 C13 C  0 1 Y N N 4.940  -16.524 499.047 -3.670  4.039  -1.113 3MY 2  CD1  polymer     1 1 18  ? ? ? 
PRD_001065 C14 C14 C  0 1 Y N N 4.149  -16.512 497.897 -4.657  4.555  -0.288 3MY 2  CG   polymer     1 1 19  ? ? ? 
PRD_001065 C15 C15 C  0 1 N N N 4.669  -17.027 496.732 -6.073  4.077  -0.464 3MY 2  CB   polymer     1 1 20  ? ? ? 
PRD_001065 C16 C16 C  0 1 N N R 4.791  -18.542 496.742 -6.624  3.637  0.887  3MY 2  CA   polymer     1 1 21  ? ? ? 
PRD_001065 C17 C17 C  0 1 N N N 3.547  -19.148 497.048 -5.728  2.627  1.553  3MY 2  C    polymer     1 1 22  ? ? ? 
PRD_001065 O4  O4  O  0 1 N N N 2.616  -19.046 496.243 -5.442  1.610  0.961  3MY 2  O    polymer     1 1 23  ? ? ? 
PRD_001065 N2  N2  N  0 1 N N N 5.970  -19.031 497.559 -7.979  3.094  0.792  3MY 2  N    polymer     1 1 24  ? ? ? 
PRD_001065 N3  N3  N  0 1 N N N 3.356  -19.931 498.195 -5.224  2.870  2.768  3FG 3  N    polymer     1 1 25  ? ? ? 
PRD_001065 O5  O5  O  0 1 N N N 0.989  -25.125 496.818 -8.040  0.313  6.957  3FG 3  OD1  polymer     1 1 26  ? ? ? 
PRD_001065 C18 C18 C  0 1 Y N N 1.861  -24.286 497.433 -7.529  0.250  5.700  3FG 3  CD1  polymer     1 1 27  ? ? ? 
PRD_001065 C19 C19 C  0 1 Y N N 1.513  -22.942 497.616 -6.431  1.028  5.355  3FG 3  CG1  polymer     1 1 28  ? ? ? 
PRD_001065 C20 C20 C  0 1 Y N N 3.096  -24.776 497.880 -8.109  -0.585 4.757  3FG 3  CZ   polymer     1 1 29  ? ? ? 
PRD_001065 C21 C21 C  0 1 Y N N 4.008  -23.913 498.506 -7.576  -0.653 3.479  3FG 3  CD2  polymer     1 1 30  ? ? ? 
PRD_001065 O6  O6  O  0 1 N Y N 5.243  -24.399 498.939 -8.141  -1.459 2.545  3FG 3  OD2  polymer     1 1 31  ? ? ? 
PRD_001065 C22 C22 C  0 1 Y N N 3.634  -22.568 498.685 -6.471  0.116  3.145  3FG 3  CG2  polymer     1 1 32  ? ? ? 
PRD_001065 C23 C23 C  0 1 Y N N 2.400  -22.059 498.247 -5.910  0.969  4.074  3FG 3  CB   polymer     1 1 33  ? ? ? 
PRD_001065 C24 C24 C  0 1 N N S 2.071  -20.682 498.448 -4.750  1.859  3.700  3FG 3  CA   polymer     1 1 34  ? ? ? 
PRD_001065 C25 C25 C  0 1 N N N 1.462  -20.471 499.741 -3.593  1.052  3.178  3FG 3  C    polymer     1 1 35  ? ? ? 
PRD_001065 O7  O7  O  0 1 N N N 0.378  -21.008 500.009 -3.706  -0.149 3.052  3FG 3  O    polymer     1 1 36  ? ? ? 
PRD_001065 N4  N4  N  0 1 N N N 2.026  -19.587 500.708 -2.435  1.678  2.887  GHP 4  N    polymer     1 1 37  ? ? ? 
PRD_001065 C26 C26 C  0 1 N N R 1.503  -19.425 502.127 -1.212  1.028  2.432  GHP 4  CA   polymer     1 1 38  ? ? ? 
PRD_001065 C27 C27 C  0 1 N N N 2.191  -20.481 502.861 -1.510  -0.281 1.747  GHP 4  C    polymer     1 1 39  ? ? ? 
PRD_001065 O8  O8  O  0 1 N N N 1.659  -21.023 503.833 -2.510  -0.374 1.063  GHP 4  O    polymer     1 1 40  ? ? ? 
PRD_001065 C28 C28 C  0 1 Y N N 1.775  -18.137 502.659 -0.498  1.939  1.462  GHP 4  C1   polymer     1 1 41  ? ? ? 
PRD_001065 C29 C29 C  0 1 Y N N 1.804  -17.876 504.034 0.524   1.448  0.671  GHP 4  C2   polymer     1 1 42  ? ? ? 
PRD_001065 C30 C30 C  0 1 Y N N 2.121  -16.580 504.523 1.148   2.278  -0.249 GHP 4  C3   polymer     1 1 43  ? ? ? 
PRD_001065 C31 C31 C  0 1 Y N N 2.378  -15.551 503.609 0.822   3.616  -0.359 GHP 4  C4   polymer     1 1 44  ? ? ? 
PRD_001065 O9  O9  O  0 1 N N N 2.724  -14.281 503.985 1.463   4.428  -1.242 GHP 4  O4   polymer     1 1 45  ? ? ? 
PRD_001065 C32 C32 C  0 1 Y N N 2.345  -15.817 502.254 -0.195  4.092  0.441  GHP 4  C5   polymer     1 1 46  ? ? ? 
PRD_001065 C33 C33 C  0 1 Y N N 2.030  -17.103 501.777 -0.847  3.267  1.353  GHP 4  C6   polymer     1 1 47  ? ? ? 
PRD_001065 N5  N5  N  0 1 N N N 3.507  -20.943 502.465 -0.688  -1.345 1.847  GHP 5  N    polymer     1 1 48  ? ? ? 
PRD_001065 C34 C34 C  0 1 N N R 4.258  -22.157 502.984 -1.108  -2.654 1.370  GHP 5  CA   polymer     1 1 49  ? ? ? 
PRD_001065 C35 C35 C  0 1 N N N 4.845  -22.217 504.316 -1.272  -2.719 -0.129 GHP 5  C    polymer     1 1 50  ? ? ? 
PRD_001065 O10 O10 O  0 1 N N N 6.002  -22.647 504.460 -1.890  -1.857 -0.719 GHP 5  O    polymer     1 1 51  ? ? ? 
PRD_001065 C36 C36 C  0 1 Y N N 3.329  -23.246 502.819 -0.163  -3.747 1.799  GHP 5  C1   polymer     1 1 52  ? ? ? 
PRD_001065 C37 C37 C  0 1 Y N N 3.421  -24.361 503.656 1.132   -3.842 1.323  GHP 5  C2   polymer     1 1 53  ? ? ? 
PRD_001065 C38 C38 C  0 1 Y N N 2.532  -25.430 503.586 1.931   -4.926 1.637  GHP 5  C3   polymer     1 1 54  ? ? ? 
PRD_001065 C39 C39 C  0 1 Y N N 1.525  -25.401 502.589 1.407   -5.905 2.514  GHP 5  C4   polymer     1 1 55  ? ? ? 
PRD_001065 O11 O11 O  0 1 N N N 0.681  -26.461 502.509 2.114   -7.031 2.806  GHP 5  O4   polymer     1 1 56  ? ? ? 
PRD_001065 C40 C40 C  0 1 Y N N 1.398  -24.302 501.728 0.155   -5.753 3.070  GHP 5  C5   polymer     1 1 57  ? ? ? 
PRD_001065 C41 C41 C  0 1 Y N N 2.300  -23.241 501.846 -0.627  -4.679 2.714  GHP 5  C6   polymer     1 1 58  ? ? ? 
PRD_001065 N6  N6  N  0 1 N N N 4.066  -21.940 505.491 -0.740  -3.760 -0.775 OMY 6  N    polymer     1 1 59  ? ? ? 
PRD_001065 C42 C42 C  0 1 N N S 4.466  -22.199 506.943 -0.682  -3.990 -2.205 OMY 6  CA   polymer     1 1 60  ? ? ? 
PRD_001065 O12 O12 O  0 1 N N N 2.218  -16.302 505.880 2.055   1.677  -1.099 OMY 6  OCZ  polymer     1 1 61  ? ? ? 
PRD_001065 C43 C43 C  0 1 Y N N 2.067  -18.302 507.267 1.625   -0.681 -1.095 OMY 6  CE2  polymer     1 1 62  ? ? ? 
PRD_001065 C44 C44 C  0 1 Y N N 4.129  -17.766 506.089 0.482   0.756  -2.643 OMY 6  CE1  polymer     1 1 63  ? ? ? 
PRD_001065 C45 C45 C  0 1 Y N N 2.794  -17.444 506.435 1.391   0.581  -1.608 OMY 6  CZ   polymer     1 1 64  ? ? ? 
PRD_001065 C46 C46 C  0 1 Y N N 3.992  -19.785 507.427 -0.055  -1.584 -2.554 OMY 6  CG   polymer     1 1 65  ? ? ? 
PRD_001065 C47 C47 C  0 1 Y N N 2.671  -19.456 507.761 0.892   -1.757 -1.561 OMY 6  CD2  polymer     1 1 66  ? ? ? 
PRD_001065 C48 C48 C  0 1 Y N N 4.714  -18.928 506.595 -0.246  -0.325 -3.102 OMY 6  CD1  polymer     1 1 67  ? ? ? 
PRD_001065 C49 C49 C  0 1 N N R 4.606  -20.963 507.929 -0.890  -2.736 -3.038 OMY 6  CB   polymer     1 1 68  ? ? ? 
PRD_001065 CL2 CL2 CL 0 0 N N N 5.100  -16.704 504.996 0.235   2.329  -3.336 OMY 6  CL   polymer     1 1 69  ? ? ? 
PRD_001065 O13 O13 O  0 1 N N N 2.709  -22.914 508.461 1.009   -4.787 -3.671 OMY 6  O    polymer     1 1 70  ? ? ? 
PRD_001065 C50 C50 C  0 1 N N N 3.450  -23.142 507.328 0.686   -4.585 -2.520 OMY 6  C    polymer     1 1 71  ? ? ? 
PRD_001065 O14 O14 O  0 1 N N N 4.024  -21.307 509.211 -0.588  -2.996 -4.413 OMY 6  ODE  polymer     1 1 72  ? ? ? 
PRD_001065 N7  N7  N  0 1 N N N 3.205  -24.196 506.515 1.479   -4.862 -1.461 3FG 7  N    polymer     1 1 73  ? ? ? 
PRD_001065 O15 O15 O  0 1 N N N 3.463  -27.667 502.573 4.038   -5.608 3.330  3FG 7  OD1  polymer     1 1 74  ? ? ? 
PRD_001065 C51 C51 C  0 1 Y N N 3.312  -27.648 503.917 4.255   -5.652 1.989  3FG 7  CD1  polymer     1 1 75  ? ? ? 
PRD_001065 C52 C52 C  0 1 Y N N 2.789  -26.483 504.488 3.264   -5.236 1.080  3FG 7  CG1  polymer     1 1 76  ? ? ? 
PRD_001065 C53 C53 C  0 1 Y N N 3.641  -28.758 504.667 5.462   -6.158 1.545  3FG 7  CZ   polymer     1 1 77  ? ? ? 
PRD_001065 C54 C54 C  0 1 Y N N 3.475  -28.707 506.022 5.732   -6.178 0.190  3FG 7  CD2  polymer     1 1 78  ? ? ? 
PRD_001065 O16 O16 O  0 1 N Y N 3.826  -29.814 506.702 6.893   -6.710 -0.274 3FG 7  OD2  polymer     1 1 79  ? ? ? 
PRD_001065 C55 C55 C  0 1 Y N N 2.976  -27.561 506.637 4.819   -5.634 -0.702 3FG 7  CG2  polymer     1 1 80  ? ? ? 
PRD_001065 C56 C56 C  0 1 Y N N 2.629  -26.421 505.901 3.622   -5.100 -0.268 3FG 7  CB   polymer     1 1 81  ? ? ? 
PRD_001065 C57 C57 C  0 1 N N S 2.130  -25.250 506.561 2.781   -4.298 -1.216 3FG 7  CA   polymer     1 1 82  ? ? ? 
PRD_001065 C58 C58 C  0 1 N N N 1.577  -25.445 507.868 3.505   -4.034 -2.505 3FG 7  C    polymer     1 1 83  ? ? ? 
PRD_001065 O17 O17 O  0 1 N N N 2.374  -25.589 508.833 3.166   -4.602 -3.516 3FG 7  O    polymer     1 1 84  ? ? ? 
PRD_001065 O18 O18 O  0 1 N Y N 0.318  -25.375 507.974 4.529   -3.166 -2.534 3FG 7  OXT  polymer     1 1 85  ? ? ? 
PRD_001065 C59 C59 C  0 1 N N N 9.570  -16.959 513.278 15.357  2.971  0.217  T55 8  CAD  non-polymer 2 2 86  ? ? ? 
PRD_001065 C60 C60 C  0 1 N N N 10.077 -15.560 512.945 14.301  4.075  0.315  T55 8  CAE  non-polymer 2 2 87  ? ? ? 
PRD_001065 C61 C61 C  0 1 N N N 9.438  -14.972 511.655 12.945  3.522  -0.128 T55 8  CAG  non-polymer 2 2 88  ? ? ? 
PRD_001065 C62 C62 C  0 1 N N N 7.894  -14.906 511.591 11.916  4.655  -0.150 T55 8  CAH  non-polymer 2 2 89  ? ? ? 
PRD_001065 C63 C63 C  0 1 N N N 7.381  -13.711 510.710 10.559  4.102  -0.592 T55 8  CAI  non-polymer 2 2 90  ? ? ? 
PRD_001065 C64 C64 C  0 1 N N N 6.613  -14.122 509.425 9.530   5.235  -0.614 T55 8  CAJ  non-polymer 2 2 91  ? ? ? 
PRD_001065 C65 C65 C  0 1 N N N 5.668  -12.984 508.956 8.174   4.683  -1.056 T55 8  CAK  non-polymer 2 2 92  ? ? ? 
PRD_001065 C66 C66 C  0 1 N N N 4.200  -13.473 508.747 7.145   5.815  -1.078 T55 8  CAL  non-polymer 2 2 93  ? ? ? 
PRD_001065 C67 C67 C  0 1 N N N 9.833  -14.675 514.140 14.206  4.563  1.761  T55 8  CAF  non-polymer 2 2 94  ? ? ? 
PRD_001065 C68 C68 C  0 1 N N N 3.890  -13.469 507.235 5.809   5.271  -1.514 T55 8  C    non-polymer 2 2 95  ? ? ? 
PRD_001065 O19 O19 O  0 1 N N N 4.262  -14.419 506.540 5.691   4.094  -1.781 T55 8  O    non-polymer 2 2 96  ? ? ? 
PRD_001065 C69 C69 C  0 1 N N S 4.798  -28.069 502.164 5.102   -6.050 4.175  MAN 9  C1   non-polymer 3 3 97  ? ? ? 
PRD_001065 C70 C70 C  0 1 N N S 4.946  -27.617 500.727 4.597   -6.165 5.615  MAN 9  C2   non-polymer 3 3 98  ? ? ? 
PRD_001065 C71 C71 C  0 1 N N S 3.919  -28.426 499.877 4.159   -4.782 6.107  MAN 9  C3   non-polymer 3 3 99  ? ? ? 
PRD_001065 C72 C72 C  0 1 N N S 4.211  -29.940 499.976 5.336   -3.810 5.979  MAN 9  C4   non-polymer 3 3 100 ? ? ? 
PRD_001065 C73 C73 C  0 1 N N R 4.165  -30.425 501.454 5.813   -3.786 4.525  MAN 9  C5   non-polymer 3 3 101 ? ? ? 
PRD_001065 C74 C74 C  0 1 N N N 4.509  -31.937 501.514 7.027   -2.864 4.401  MAN 9  C6   non-polymer 3 3 102 ? ? ? 
PRD_001065 O20 O20 O  0 1 N N N 6.307  -27.833 500.316 5.646   -6.659 6.451  MAN 9  O2   non-polymer 3 3 103 ? ? ? 
PRD_001065 O21 O21 O  0 1 N N N 3.913  -28.001 498.502 3.754   -4.867 7.475  MAN 9  O3   non-polymer 3 3 104 ? ? ? 
PRD_001065 O22 O22 O  0 1 N N N 3.226  -30.656 499.211 4.917   -2.500 6.366  MAN 9  O4   non-polymer 3 3 105 ? ? ? 
PRD_001065 O23 O23 O  0 1 N N N 5.062  -29.544 502.262 6.176   -5.109 4.122  MAN 9  O5   non-polymer 3 3 106 ? ? ? 
PRD_001065 O24 O24 O  0 1 N N N 3.515  -32.615 502.345 7.400   -2.749 3.026  MAN 9  O6   non-polymer 3 3 107 ? ? ? 
PRD_001065 C75 C75 C  0 1 N N R 4.761  -21.230 510.469 -1.729  -3.337 -5.204 NAG 10 C1   non-polymer 4 4 108 ? ? ? 
PRD_001065 C76 C76 C  0 1 N N R 3.693  -21.305 511.618 -1.342  -3.335 -6.685 NAG 10 C2   non-polymer 4 4 109 ? ? ? 
PRD_001065 C77 C77 C  0 1 N N R 4.314  -21.222 513.023 -2.553  -3.760 -7.522 NAG 10 C3   non-polymer 4 4 110 ? ? ? 
PRD_001065 C78 C78 C  0 1 N N S 5.684  -21.979 513.082 -3.031  -5.136 -7.047 NAG 10 C4   non-polymer 4 4 111 ? ? ? 
PRD_001065 C79 C79 C  0 1 N N R 5.868  -23.029 511.893 -3.352  -5.068 -5.552 NAG 10 C5   non-polymer 4 4 112 ? ? ? 
PRD_001065 C80 C80 C  0 1 N N N 4.947  -24.244 512.134 -3.772  -6.453 -5.057 NAG 10 C6   non-polymer 4 4 113 ? ? ? 
PRD_001065 C81 C81 C  0 1 N N N 1.377  -20.455 511.385 0.351   -1.594 -6.881 NAG 10 C7   non-polymer 4 4 114 ? ? ? 
PRD_001065 C82 C82 C  0 1 N N N 0.887  -21.901 511.633 0.783   -0.208 -7.287 NAG 10 C8   non-polymer 4 4 115 ? ? ? 
PRD_001065 N8  N8  N  0 1 N N N 2.700  -20.228 511.424 -0.922  -1.988 -7.080 NAG 10 N2   non-polymer 4 4 116 ? ? ? 
PRD_001065 O25 O25 O  0 1 N N N 3.387  -21.779 513.968 -2.181  -3.832 -8.899 NAG 10 O3   non-polymer 4 4 117 ? ? ? 
PRD_001065 O26 O26 O  0 1 N N N 6.773  -20.986 513.099 -4.204  -5.510 -7.771 NAG 10 O4   non-polymer 4 4 118 ? ? ? 
PRD_001065 O27 O27 O  0 1 N N N 5.724  -22.354 510.563 -2.193  -4.637 -4.836 NAG 10 O5   non-polymer 4 4 119 ? ? ? 
PRD_001065 O28 O28 O  0 1 N N N 4.374  -24.711 510.884 -4.184  -6.366 -3.691 NAG 10 O6   non-polymer 4 4 120 ? ? ? 
PRD_001065 O29 O29 O  0 1 N N N 0.571  -19.557 511.167 1.149   -2.354 -6.375 NAG 10 O7   non-polymer 4 4 121 ? ? ? 
PRD_001065 C83 C83 C  0 1 N N R 2.991  -12.245 505.294 3.446   5.564  -2.031 TM9 11 C2   non-polymer 5 5 122 ? ? ? 
PRD_001065 C84 C84 C  0 1 N N R 1.496  -10.522 504.131 2.340   7.753  -1.573 TM9 11 C4   non-polymer 5 5 123 ? ? ? 
PRD_001065 O30 O30 O  0 1 N N N 1.631  -9.232  503.442 1.501   8.776  -2.114 TM9 11 O4   non-polymer 5 5 124 ? ? ? 
PRD_001065 C85 C85 C  0 1 N N R 1.268  -11.632 503.114 1.644   7.097  -0.378 TM9 11 C5   non-polymer 5 5 125 ? ? ? 
PRD_001065 C86 C86 C  0 1 N N N 0.132  -11.223 502.160 1.425   8.138  0.721  TM9 11 C6   non-polymer 5 5 126 ? ? ? 
PRD_001065 N9  N9  N  0 1 N N N 3.246  -12.372 506.745 4.745   6.093  -1.607 TM9 11 N2   non-polymer 5 5 127 ? ? ? 
PRD_001065 C87 C87 C  0 1 N N S 2.778  -10.725 504.853 2.609   6.692  -2.644 TM9 11 C3   non-polymer 5 5 128 ? ? ? 
PRD_001065 O31 O31 O  0 1 N N N 2.870  -9.711  505.913 3.325   7.281  -3.732 TM9 11 O3   non-polymer 5 5 129 ? ? ? 
PRD_001065 O32 O32 O  0 1 N N N -0.546 -10.160 502.819 0.711   7.542  1.806  TM9 11 OAU  non-polymer 5 5 130 ? ? ? 
PRD_001065 O33 O33 O  0 1 N N N 0.487  -10.748 500.846 2.690   8.612  1.187  TM9 11 O6   non-polymer 5 5 131 ? ? ? 
PRD_001065 O34 O34 O  0 1 N N N 0.895  -12.801 503.887 2.461   6.035  0.125  TM9 11 O5   non-polymer 5 5 132 ? ? ? 
PRD_001065 C88 C88 C  0 1 N N R 1.940  -13.308 504.760 2.707   4.991  -0.819 TM9 11 C1   non-polymer 5 5 133 ? ? ? 
PRD_001065 H1  H1  H  0 1 N N N 9.827  -21.206 497.127 -10.769 3.939  -0.187 GHP 1  H    polymer     1 1 134 ? ? ? 
PRD_001065 H2  H2  H  0 1 N Y N 8.609  -21.605 496.116 -11.753 2.712  0.355  GHP 1  H2   polymer     1 1 135 ? ? ? 
PRD_001065 H3  H3  H  0 1 N N N 8.414  -19.663 498.323 -10.239 1.935  -1.379 GHP 1  HA   polymer     1 1 136 ? ? ? 
PRD_001065 H4  H4  H  0 1 N N N 6.100  -22.345 497.388 -8.081  0.792  1.214  GHP 1  HC2  polymer     1 1 137 ? ? ? 
PRD_001065 H5  H5  H  0 1 N N N 7.211  -24.699 501.976 -10.850 -2.790 3.216  GHP 1  HO4  polymer     1 1 138 ? ? ? 
PRD_001065 H6  H6  H  0 1 N N N 8.636  -22.910 501.611 -12.310 -1.719 0.830  GHP 1  H5   polymer     1 1 139 ? ? ? 
PRD_001065 H7  H7  H  0 1 N N N 9.200  -21.061 500.061 -12.043 0.432  -0.328 GHP 1  H6   polymer     1 1 140 ? ? ? 
PRD_001065 H8  H8  H  0 1 N N N 5.068  -15.959 501.113 -1.578  3.979  -1.541 3MY 2  HE1  polymer     1 1 141 ? ? ? 
PRD_001065 H9  H9  H  0 1 N N N 2.273  -15.873 497.035 -5.101  5.905  1.312  3MY 2  HD2  polymer     1 1 142 ? ? ? 
PRD_001065 H10 H10 H  0 1 N N N 5.919  -16.979 499.028 -3.934  3.380  -1.926 3MY 2  HD1  polymer     1 1 143 ? ? ? 
PRD_001065 H11 H11 H  0 0 N N N 4.013  -16.736 495.899 -6.679  4.879  -0.875 3MY 2  HB1C polymer     1 1 144 ? ? ? 
PRD_001065 H12 H12 H  0 0 N N N 5.670  -16.598 496.578 -6.054  3.230  -1.151 3MY 2  HB2C polymer     1 1 145 ? ? ? 
PRD_001065 H13 H13 H  0 1 N N N 5.023  -18.820 495.703 -6.666  4.525  1.542  3MY 2  HA   polymer     1 1 146 ? ? ? 
PRD_001065 H14 H14 H  0 1 N N N 6.144  -18.630 498.458 -8.535  3.108  1.601  3MY 2  H    polymer     1 1 147 ? ? ? 
PRD_001065 H15 H15 H  0 1 N N N 4.094  -19.994 498.867 -5.174  3.807  3.051  3FG 3  H    polymer     1 1 148 ? ? ? 
PRD_001065 H16 H16 H  0 1 N N N 1.352  -20.378 497.673 -4.421  2.368  4.620  3FG 3  HA   polymer     1 1 149 ? ? ? 
PRD_001065 H17 H17 H  0 1 N N N 1.367  -25.995 496.770 -8.729  0.982  7.069  3FG 3  HD1  polymer     1 1 150 ? ? ? 
PRD_001065 H18 H18 H  0 1 N N N 0.555  -22.584 497.269 -5.981  1.680  6.089  3FG 3  HG1  polymer     1 1 151 ? ? ? 
PRD_001065 H19 H19 H  0 1 N N N 3.345  -25.818 497.742 -8.974  -1.177 5.016  3FG 3  HZ   polymer     1 1 152 ? ? ? 
PRD_001065 H20 H20 H  0 1 N N N 4.324  -21.900 499.179 -6.049  0.033  2.154  3FG 3  HG2  polymer     1 1 153 ? ? ? 
PRD_001065 H21 H21 H  0 1 N N N 2.816  -19.038 500.435 -2.425  2.639  3.028  GHP 4  H    polymer     1 1 154 ? ? ? 
PRD_001065 H22 H22 H  0 1 N N N 0.420  -19.617 502.130 -0.565  0.842  3.290  GHP 4  HA   polymer     1 1 155 ? ? ? 
PRD_001065 H23 H23 H  0 1 N N N 1.583  -18.670 504.732 0.836   0.420  0.784  GHP 4  HC2  polymer     1 1 156 ? ? ? 
PRD_001065 H24 H24 H  0 1 N N N 1.987  -17.284 500.713 -1.628  3.690  1.970  GHP 4  H6   polymer     1 1 157 ? ? ? 
PRD_001065 H25 H25 H  0 1 N N N 3.975  -20.399 501.769 0.189   -1.234 2.248  GHP 5  H    polymer     1 1 158 ? ? ? 
PRD_001065 H26 H26 H  0 1 N N N 5.078  -22.330 502.272 -2.093  -2.869 1.821  GHP 5  HA   polymer     1 1 159 ? ? ? 
PRD_001065 H27 H27 H  0 1 N N N 4.215  -24.395 504.388 1.525   -3.039 0.712  GHP 5  HC2  polymer     1 1 160 ? ? ? 
PRD_001065 H28 H28 H  0 1 N N N 0.058  -26.318 501.806 2.694   -6.943 3.575  GHP 5  HO4  polymer     1 1 161 ? ? ? 
PRD_001065 H29 H29 H  0 1 N N N 0.615  -24.276 500.985 -0.208  -6.478 3.785  GHP 5  H5   polymer     1 1 162 ? ? ? 
PRD_001065 H30 H30 H  0 1 N N N 2.210  -22.397 501.179 -1.604  -4.557 3.157  GHP 5  H6   polymer     1 1 163 ? ? ? 
PRD_001065 H31 H31 H  0 1 N N N 3.164  -21.534 505.343 -0.377  -4.477 -0.218 OMY 6  H    polymer     1 1 164 ? ? ? 
PRD_001065 H32 H32 H  0 1 N N N 5.439  -22.712 506.933 -1.440  -4.731 -2.481 OMY 6  HA   polymer     1 1 165 ? ? ? 
PRD_001065 H33 H33 H  0 1 N N N 1.044  -18.071 507.525 2.370   -0.826 -0.326 OMY 6  HE2  polymer     1 1 166 ? ? ? 
PRD_001065 H34 H34 H  0 1 N N N 2.111  -20.109 508.414 1.051   -2.732 -1.131 OMY 6  HD2  polymer     1 1 167 ? ? ? 
PRD_001065 H35 H35 H  0 1 N N N 5.736  -19.166 506.340 -0.977  -0.187 -3.885 OMY 6  HD1  polymer     1 1 168 ? ? ? 
PRD_001065 H36 H36 H  0 1 N N N 5.682  -20.779 508.066 -1.950  -2.443 -2.982 OMY 6  HB   polymer     1 1 169 ? ? ? 
PRD_001065 H37 H37 H  0 1 N N N 3.847  -24.291 505.754 1.137   -5.517 -0.810 3FG 7  H    polymer     1 1 170 ? ? ? 
PRD_001065 H38 H38 H  0 1 N N N 1.313  -24.865 505.933 2.634   -3.312 -0.732 3FG 7  HA   polymer     1 1 171 ? ? ? 
PRD_001065 H39 H39 H  0 1 N N N 4.022  -29.650 504.192 6.182   -6.533 2.256  3FG 7  HZ   polymer     1 1 172 ? ? ? 
PRD_001065 H40 H40 H  0 1 N Y N 3.674  -29.678 507.630 6.841   -7.655 -0.474 3FG 7  HD2  polymer     1 1 173 ? ? ? 
PRD_001065 H41 H41 H  0 1 N N N 2.853  -27.551 507.710 5.089   -5.690 -1.746 3FG 7  HG2  polymer     1 1 174 ? ? ? 
PRD_001065 H42 H42 H  0 1 N N N 0.072  -25.448 508.889 4.964   -3.028 -3.386 3FG 7  HXT  polymer     1 1 175 ? ? ? 
PRD_001065 H43 H43 H  0 0 N N N 3.507  -12.797 509.269 7.055   6.243  -0.080 T55 8  HAL1 non-polymer 2 2 176 ? ? ? 
PRD_001065 H44 H44 H  0 0 N N N 4.089  -14.492 509.145 7.469   6.586  -1.777 T55 8  HAL2 non-polymer 2 2 177 ? ? ? 
PRD_001065 H45 H45 H  0 0 N N N 6.045  -12.583 508.004 8.264   4.254  -2.055 T55 8  HAK1 non-polymer 2 2 178 ? ? ? 
PRD_001065 H46 H46 H  0 0 N N N 5.670  -12.188 509.716 7.850   3.911  -0.358 T55 8  HAK2 non-polymer 2 2 179 ? ? ? 
PRD_001065 H47 H47 H  0 0 N N N 6.016  -15.022 509.635 9.440   5.663  0.384  T55 8  HAJ1 non-polymer 2 2 180 ? ? ? 
PRD_001065 H48 H48 H  0 0 N N N 7.338  -14.340 508.627 9.854   6.006  -1.313 T55 8  HAJ2 non-polymer 2 2 181 ? ? ? 
PRD_001065 H49 H49 H  0 0 N N N 8.252  -13.111 510.409 10.649  3.674  -1.590 T55 8  HAI1 non-polymer 2 2 182 ? ? ? 
PRD_001065 H50 H50 H  0 0 N N N 6.709  -13.097 511.327 10.236  3.331  0.106  T55 8  HAI2 non-polymer 2 2 183 ? ? ? 
PRD_001065 H51 H51 H  0 0 N N N 7.503  -14.785 512.612 11.826  5.083  0.849  T55 8  HAH1 non-polymer 2 2 184 ? ? ? 
PRD_001065 H52 H52 H  0 0 N N N 7.518  -15.847 511.163 12.239  5.426  -0.848 T55 8  HAH2 non-polymer 2 2 185 ? ? ? 
PRD_001065 H53 H53 H  0 0 N N N 9.777  -15.588 510.809 13.035  3.094  -1.126 T55 8  HAG1 non-polymer 2 2 186 ? ? ? 
PRD_001065 H54 H54 H  0 0 N N N 9.817  -13.946 511.537 12.621  2.751  0.571  T55 8  HAG2 non-polymer 2 2 187 ? ? ? 
PRD_001065 H55 H55 H  0 1 N N N 11.163 -15.623 512.780 14.583  4.906  -0.332 T55 8  HAE  non-polymer 2 2 188 ? ? ? 
PRD_001065 H56 H56 H  0 0 N N N 10.058 -17.317 514.197 15.075  2.140  0.863  T55 8  HAD1 non-polymer 2 2 189 ? ? ? 
PRD_001065 H57 H57 H  0 0 N N N 8.481  -16.928 513.429 15.425  2.624  -0.814 T55 8  HAD2 non-polymer 2 2 190 ? ? ? 
PRD_001065 H58 H58 H  0 0 N N N 9.805  -17.641 512.448 16.323  3.365  0.532  T55 8  HAD3 non-polymer 2 2 191 ? ? ? 
PRD_001065 H59 H59 H  0 0 N N N 10.299 -15.123 515.030 13.924  3.732  2.408  T55 8  HAF1 non-polymer 2 2 192 ? ? ? 
PRD_001065 H60 H60 H  0 0 N N N 10.272 -13.683 513.957 15.172  4.956  2.077  T55 8  HAF2 non-polymer 2 2 193 ? ? ? 
PRD_001065 H61 H61 H  0 0 N N N 8.750  -14.572 514.305 13.454  5.349  1.831  T55 8  HAF3 non-polymer 2 2 194 ? ? ? 
PRD_001065 H62 H62 H  0 1 N N N 5.541  -27.537 502.776 5.456   -7.024 3.835  MAN 9  H1   non-polymer 3 3 195 ? ? ? 
PRD_001065 H63 H63 H  0 1 N N N 4.694  -26.549 500.657 3.750   -6.850 5.651  MAN 9  H2   non-polymer 3 3 196 ? ? ? 
PRD_001065 H64 H64 H  0 1 N N N 2.923  -28.251 500.309 3.326   -4.427 5.500  MAN 9  H3   non-polymer 3 3 197 ? ? ? 
PRD_001065 H65 H65 H  0 1 N N N 5.217  -30.133 499.575 6.151   -4.139 6.624  MAN 9  H4   non-polymer 3 3 198 ? ? ? 
PRD_001065 H66 H66 H  0 1 N N N 3.134  -30.300 501.816 5.010   -3.419 3.885  MAN 9  H5   non-polymer 3 3 199 ? ? ? 
PRD_001065 H67 H67 H  0 1 N N N 4.493  -32.360 500.499 6.775   -1.878 4.792  MAN 9  H61  non-polymer 3 3 200 ? ? ? 
PRD_001065 H68 H68 H  0 1 N N N 5.509  -32.071 501.951 7.858   -3.279 4.970  MAN 9  H62  non-polymer 3 3 201 ? ? ? 
PRD_001065 H69 H69 H  0 1 N N N 6.414  -27.553 499.414 5.976   -7.530 6.195  MAN 9  HO2  non-polymer 3 3 202 ? ? ? 
PRD_001065 H70 H70 H  0 1 N N N 3.278  -28.513 498.015 3.016   -5.471 7.630  MAN 9  HO3  non-polymer 3 3 203 ? ? ? 
PRD_001065 H71 H71 H  0 1 N N N 3.398  -31.589 499.266 4.597   -2.443 7.277  MAN 9  HO4  non-polymer 3 3 204 ? ? ? 
PRD_001065 H72 H72 H  0 1 N N N 3.717  -33.542 502.388 8.165   -2.178 2.873  MAN 9  HO6  non-polymer 3 3 205 ? ? ? 
PRD_001065 H73 H73 H  0 1 N N N 5.294  -20.271 510.542 -2.520  -2.607 -5.034 NAG 10 H1   non-polymer 4 4 206 ? ? ? 
PRD_001065 H74 H74 H  0 1 N N N 3.181  -22.275 511.531 -0.523  -4.036 -6.849 NAG 10 H2   non-polymer 4 4 207 ? ? ? 
PRD_001065 H75 H75 H  0 1 N N N 4.498  -20.164 513.260 -3.355  -3.032 -7.397 NAG 10 H3   non-polymer 4 4 208 ? ? ? 
PRD_001065 H76 H76 H  0 1 N N N 5.709  -22.546 514.024 -2.246  -5.872 -7.218 NAG 10 H4   non-polymer 4 4 209 ? ? ? 
PRD_001065 H77 H77 H  0 1 N N N 6.903  -23.395 511.964 -4.165  -4.361 -5.386 NAG 10 H5   non-polymer 4 4 210 ? ? ? 
PRD_001065 H78 H78 H  0 1 N N N 5.533  -25.057 512.588 -4.601  -6.820 -5.663 NAG 10 H61  non-polymer 4 4 211 ? ? ? 
PRD_001065 H79 H79 H  0 1 N N N 4.135  -23.952 512.816 -2.930  -7.140 -5.140 NAG 10 H62  non-polymer 4 4 212 ? ? ? 
PRD_001065 H80 H80 H  0 1 N N N -0.211 -21.932 511.576 0.632   0.478  -6.454 NAG 10 H81  non-polymer 4 4 213 ? ? ? 
PRD_001065 H81 H81 H  0 1 N N N 1.313  -22.568 510.869 1.838   -0.222 -7.560 NAG 10 H82  non-polymer 4 4 214 ? ? ? 
PRD_001065 H82 H82 H  0 1 N N N 1.211  -22.232 512.631 0.191   0.121  -8.141 NAG 10 H83  non-polymer 4 4 215 ? ? ? 
PRD_001065 H83 H83 H  0 1 N N N 3.027  -19.289 511.317 -1.561  -1.380 -7.485 NAG 10 HN2  non-polymer 4 4 216 ? ? ? 
PRD_001065 H84 H84 H  0 1 N N N 3.759  -21.734 514.841 -2.901  -4.096 -9.488 NAG 10 HO3  non-polymer 4 4 217 ? ? ? 
PRD_001065 H85 H85 H  0 1 N Y N 7.610  -21.434 513.135 -4.562  -6.373 -7.521 NAG 10 HO4  non-polymer 4 4 218 ? ? ? 
PRD_001065 H86 H86 H  0 1 N N N 3.431  -24.781 510.974 -4.464  -7.210 -3.310 NAG 10 HO6  non-polymer 4 4 219 ? ? ? 
PRD_001065 H87 H87 H  0 1 N N N 3.935  -12.534 504.809 3.596   4.779  -2.771 TM9 11 H1   non-polymer 5 5 220 ? ? ? 
PRD_001065 H88 H88 H  0 1 N N N 0.658  -10.493 504.843 3.284   8.191  -1.248 TM9 11 H2   non-polymer 5 5 221 ? ? ? 
PRD_001065 H89 H89 H  0 1 N Y N 1.773  -8.544  504.082 1.289   9.483  -1.489 TM9 11 H3   non-polymer 5 5 222 ? ? ? 
PRD_001065 H90 H90 H  0 1 N N N 2.189  -11.814 502.541 0.681   6.695  -0.696 TM9 11 H4   non-polymer 5 5 223 ? ? ? 
PRD_001065 H91 H91 H  0 1 N N N 2.945  -11.651 507.369 4.839   7.035  -1.394 TM9 11 H6   non-polymer 5 5 224 ? ? ? 
PRD_001065 H92 H92 H  0 1 N N N 3.583  -10.511 504.135 1.663   6.289  -3.004 TM9 11 H8   non-polymer 5 5 225 ? ? ? 
PRD_001065 H93 H93 H  0 1 N N N 3.685  -9.823  506.389 2.856   8.008  -4.163 TM9 11 H9   non-polymer 5 5 226 ? ? ? 
PRD_001065 H94 H94 H  0 1 N N N -0.797 -10.437 503.692 1.200   6.844  2.263  TM9 11 H10  non-polymer 5 5 227 ? ? ? 
PRD_001065 H95 H95 H  0 1 N N N 0.944  -11.434 500.374 2.627   9.276  1.887  TM9 11 H11  non-polymer 5 5 228 ? ? ? 
PRD_001065 H96 H96 H  0 1 N N N 1.489  -13.808 505.630 3.317   4.216  -0.354 TM9 11 H12  non-polymer 5 5 229 ? ? ? 
PRD_001065 H97 H97 H  0 1 N N N -0.548 -12.082 502.060 0.848   8.972  0.322  TM9 11 H14  non-polymer 5 5 230 ? ? ? 
# 
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_001065 N1  C1  SING N N 1   
PRD_001065 N1  H1  SING N N 2   
PRD_001065 N1  H2  SING N N 3   
PRD_001065 C1  C2  SING N N 4   
PRD_001065 C1  C3  SING N N 5   
PRD_001065 C1  H3  SING N N 6   
PRD_001065 C2  O1  DOUB N N 7   
PRD_001065 C3  C4  DOUB Y N 8   
PRD_001065 C3  C8  SING Y N 9   
PRD_001065 C4  C5  SING Y N 10  
PRD_001065 C4  H4  SING N N 11  
PRD_001065 C5  C6  DOUB Y N 12  
PRD_001065 C6  O2  SING N N 13  
PRD_001065 C6  C7  SING Y N 14  
PRD_001065 O2  H5  SING N N 15  
PRD_001065 C7  C8  DOUB Y N 16  
PRD_001065 C7  H6  SING N N 17  
PRD_001065 C8  H7  SING N N 18  
PRD_001065 O3  C9  SING N N 19  
PRD_001065 C9  C10 SING Y N 20  
PRD_001065 C9  C12 DOUB Y N 21  
PRD_001065 C10 C11 DOUB Y N 22  
PRD_001065 C10 CL1 SING N N 23  
PRD_001065 C11 C14 SING Y N 24  
PRD_001065 C12 C13 SING Y N 25  
PRD_001065 C13 C14 DOUB Y N 26  
PRD_001065 C14 C15 SING N N 27  
PRD_001065 C15 C16 SING N N 28  
PRD_001065 C16 C17 SING N N 29  
PRD_001065 C16 N2  SING N N 30  
PRD_001065 C17 O4  DOUB N N 31  
PRD_001065 C12 H8  SING N N 32  
PRD_001065 C11 H9  SING N N 33  
PRD_001065 C13 H10 SING N N 34  
PRD_001065 C15 H11 SING N N 35  
PRD_001065 C15 H12 SING N N 36  
PRD_001065 C16 H13 SING N N 37  
PRD_001065 N2  H14 SING N N 38  
PRD_001065 N3  C24 SING N N 39  
PRD_001065 O5  C18 SING N N 40  
PRD_001065 C18 C19 SING Y N 41  
PRD_001065 C18 C20 DOUB Y N 42  
PRD_001065 C19 C23 DOUB Y N 43  
PRD_001065 C20 C21 SING Y N 44  
PRD_001065 C21 O6  SING N N 45  
PRD_001065 C21 C22 DOUB Y N 46  
PRD_001065 C22 C23 SING Y N 47  
PRD_001065 C23 C24 SING N N 48  
PRD_001065 C24 C25 SING N N 49  
PRD_001065 C25 O7  DOUB N N 50  
PRD_001065 N3  H15 SING N N 51  
PRD_001065 C24 H16 SING N N 52  
PRD_001065 O5  H17 SING N N 53  
PRD_001065 C19 H18 SING N N 54  
PRD_001065 C20 H19 SING N N 55  
PRD_001065 C22 H20 SING N N 56  
PRD_001065 N4  C26 SING N N 57  
PRD_001065 N4  H21 SING N N 58  
PRD_001065 C26 C27 SING N N 59  
PRD_001065 C26 C28 SING N N 60  
PRD_001065 C26 H22 SING N N 61  
PRD_001065 C27 O8  DOUB N N 62  
PRD_001065 C28 C29 DOUB Y N 63  
PRD_001065 C28 C33 SING Y N 64  
PRD_001065 C29 C30 SING Y N 65  
PRD_001065 C29 H23 SING N N 66  
PRD_001065 C30 C31 DOUB Y N 67  
PRD_001065 C31 O9  SING N N 68  
PRD_001065 C31 C32 SING Y N 69  
PRD_001065 C32 C33 DOUB Y N 70  
PRD_001065 C33 H24 SING N N 71  
PRD_001065 N5  C34 SING N N 72  
PRD_001065 N5  H25 SING N N 73  
PRD_001065 C34 C35 SING N N 74  
PRD_001065 C34 C36 SING N N 75  
PRD_001065 C34 H26 SING N N 76  
PRD_001065 C35 O10 DOUB N N 77  
PRD_001065 C36 C37 DOUB Y N 78  
PRD_001065 C36 C41 SING Y N 79  
PRD_001065 C37 C38 SING Y N 80  
PRD_001065 C37 H27 SING N N 81  
PRD_001065 C38 C39 DOUB Y N 82  
PRD_001065 C39 O11 SING N N 83  
PRD_001065 C39 C40 SING Y N 84  
PRD_001065 O11 H28 SING N N 85  
PRD_001065 C40 C41 DOUB Y N 86  
PRD_001065 C40 H29 SING N N 87  
PRD_001065 C41 H30 SING N N 88  
PRD_001065 N6  C42 SING N N 89  
PRD_001065 O12 C45 SING N N 90  
PRD_001065 C45 C43 SING Y N 91  
PRD_001065 C45 C44 DOUB Y N 92  
PRD_001065 C43 C47 DOUB Y N 93  
PRD_001065 C47 C46 SING Y N 94  
PRD_001065 C46 C48 DOUB Y N 95  
PRD_001065 C46 C49 SING N N 96  
PRD_001065 C48 C44 SING Y N 97  
PRD_001065 C44 CL2 SING N N 98  
PRD_001065 C50 O13 DOUB N N 99  
PRD_001065 C50 C42 SING N N 100 
PRD_001065 C42 C49 SING N N 101 
PRD_001065 C49 O14 SING N N 102 
PRD_001065 N6  H31 SING N N 103 
PRD_001065 C42 H32 SING N N 104 
PRD_001065 C43 H33 SING N N 105 
PRD_001065 C47 H34 SING N N 106 
PRD_001065 C48 H35 SING N N 107 
PRD_001065 C49 H36 SING N N 108 
PRD_001065 N7  C57 SING N N 109 
PRD_001065 O15 C51 SING N N 110 
PRD_001065 C51 C52 SING Y N 111 
PRD_001065 C51 C53 DOUB Y N 112 
PRD_001065 C52 C56 DOUB Y N 113 
PRD_001065 C53 C54 SING Y N 114 
PRD_001065 C54 O16 SING N N 115 
PRD_001065 C54 C55 DOUB Y N 116 
PRD_001065 C55 C56 SING Y N 117 
PRD_001065 C56 C57 SING N N 118 
PRD_001065 C57 C58 SING N N 119 
PRD_001065 C58 O17 DOUB N N 120 
PRD_001065 C58 O18 SING N N 121 
PRD_001065 N7  H37 SING N N 122 
PRD_001065 C57 H38 SING N N 123 
PRD_001065 C53 H39 SING N N 124 
PRD_001065 O16 H40 SING N N 125 
PRD_001065 C55 H41 SING N N 126 
PRD_001065 O18 H42 SING N N 127 
PRD_001065 C66 C68 SING N N 128 
PRD_001065 C66 C65 SING N N 129 
PRD_001065 C68 O19 DOUB N N 130 
PRD_001065 C65 C64 SING N N 131 
PRD_001065 C64 C63 SING N N 132 
PRD_001065 C63 C62 SING N N 133 
PRD_001065 C62 C61 SING N N 134 
PRD_001065 C61 C60 SING N N 135 
PRD_001065 C60 C59 SING N N 136 
PRD_001065 C60 C67 SING N N 137 
PRD_001065 C66 H43 SING N N 138 
PRD_001065 C66 H44 SING N N 139 
PRD_001065 C65 H45 SING N N 140 
PRD_001065 C65 H46 SING N N 141 
PRD_001065 C64 H47 SING N N 142 
PRD_001065 C64 H48 SING N N 143 
PRD_001065 C63 H49 SING N N 144 
PRD_001065 C63 H50 SING N N 145 
PRD_001065 C62 H51 SING N N 146 
PRD_001065 C62 H52 SING N N 147 
PRD_001065 C61 H53 SING N N 148 
PRD_001065 C61 H54 SING N N 149 
PRD_001065 C60 H55 SING N N 150 
PRD_001065 C59 H56 SING N N 151 
PRD_001065 C59 H57 SING N N 152 
PRD_001065 C59 H58 SING N N 153 
PRD_001065 C67 H59 SING N N 154 
PRD_001065 C67 H60 SING N N 155 
PRD_001065 C67 H61 SING N N 156 
PRD_001065 C69 C70 SING N N 157 
PRD_001065 C69 O23 SING N N 158 
PRD_001065 C69 H62 SING N N 159 
PRD_001065 C70 C71 SING N N 160 
PRD_001065 C70 O20 SING N N 161 
PRD_001065 C70 H63 SING N N 162 
PRD_001065 C71 C72 SING N N 163 
PRD_001065 C71 O21 SING N N 164 
PRD_001065 C71 H64 SING N N 165 
PRD_001065 C72 C73 SING N N 166 
PRD_001065 C72 O22 SING N N 167 
PRD_001065 C72 H65 SING N N 168 
PRD_001065 C73 C74 SING N N 169 
PRD_001065 C73 O23 SING N N 170 
PRD_001065 C73 H66 SING N N 171 
PRD_001065 C74 O24 SING N N 172 
PRD_001065 C74 H67 SING N N 173 
PRD_001065 C74 H68 SING N N 174 
PRD_001065 O20 H69 SING N N 175 
PRD_001065 O21 H70 SING N N 176 
PRD_001065 O22 H71 SING N N 177 
PRD_001065 O24 H72 SING N N 178 
PRD_001065 C75 C76 SING N N 179 
PRD_001065 C75 O27 SING N N 180 
PRD_001065 C75 H73 SING N N 181 
PRD_001065 C76 C77 SING N N 182 
PRD_001065 C76 N8  SING N N 183 
PRD_001065 C76 H74 SING N N 184 
PRD_001065 C77 C78 SING N N 185 
PRD_001065 C77 O25 SING N N 186 
PRD_001065 C77 H75 SING N N 187 
PRD_001065 C78 C79 SING N N 188 
PRD_001065 C78 O26 SING N N 189 
PRD_001065 C78 H76 SING N N 190 
PRD_001065 C79 C80 SING N N 191 
PRD_001065 C79 O27 SING N N 192 
PRD_001065 C79 H77 SING N N 193 
PRD_001065 C80 O28 SING N N 194 
PRD_001065 C80 H78 SING N N 195 
PRD_001065 C80 H79 SING N N 196 
PRD_001065 C81 C82 SING N N 197 
PRD_001065 C81 N8  SING N N 198 
PRD_001065 C81 O29 DOUB N N 199 
PRD_001065 C82 H80 SING N N 200 
PRD_001065 C82 H81 SING N N 201 
PRD_001065 C82 H82 SING N N 202 
PRD_001065 N8  H83 SING N N 203 
PRD_001065 O25 H84 SING N N 204 
PRD_001065 O26 H85 SING N N 205 
PRD_001065 O28 H86 SING N N 206 
PRD_001065 O33 C86 SING N N 207 
PRD_001065 C86 O32 SING N N 208 
PRD_001065 C86 C85 SING N N 209 
PRD_001065 C85 O34 SING N N 210 
PRD_001065 C85 C84 SING N N 211 
PRD_001065 O30 C84 SING N N 212 
PRD_001065 O34 C88 SING N N 213 
PRD_001065 C84 C87 SING N N 214 
PRD_001065 C88 C83 SING N N 215 
PRD_001065 C87 C83 SING N N 216 
PRD_001065 C87 O31 SING N N 217 
PRD_001065 C83 N9  SING N N 218 
PRD_001065 C83 H87 SING N N 219 
PRD_001065 C84 H88 SING N N 220 
PRD_001065 O30 H89 SING N N 221 
PRD_001065 C85 H90 SING N N 222 
PRD_001065 N9  H91 SING N N 223 
PRD_001065 C87 H92 SING N N 224 
PRD_001065 O31 H93 SING N N 225 
PRD_001065 O32 H94 SING N N 226 
PRD_001065 O33 H95 SING N N 227 
PRD_001065 C88 H96 SING N N 228 
PRD_001065 C86 H97 SING N N 229 
PRD_001065 C68 N9  SING N N 230 
PRD_001065 C2  N2  SING N N 231 
PRD_001065 C5  O6  SING N N 232 
PRD_001065 O3  C32 SING N N 233 
PRD_001065 C17 N3  SING N N 234 
PRD_001065 C25 N4  SING N N 235 
PRD_001065 C27 N5  SING N N 236 
PRD_001065 C30 O12 SING N N 237 
PRD_001065 O9  C88 SING N N 238 
PRD_001065 C35 N6  SING N N 239 
PRD_001065 C38 C52 SING N N 240 
PRD_001065 C50 N7  SING N N 241 
PRD_001065 O14 C75 SING N N 242 
PRD_001065 O15 C69 SING N N 243 
# 
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_001065 SMILES           ACDLabs              12.01 "O=C%11NC(C(=O)O)c%14cc(O)cc(OC1OC(CO)C(O)C(O)C1O)c%14c2c(O)ccc(c2)C%12NC(=O)C6c%13cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c7ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)N6)c7)c(OC8OC(C(O)O)C(O)C(O)C8NC(=O)CCCCCCC(C)C)c(Oc9ccc(cc9Cl)C(OC%10OC(C(O)C(O)C%10NC(=O)C)CO)C%11NC%12=O)c%13"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_001065 InChI            InChI                1.03  "InChI=1S/C88H97Cl2N9O34/c1-32(2)8-6-4-5-7-9-58(107)94-66-71(111)73(113)77(85(123)124)133-87(66)132-76-54-25-39-26-55(76)127-51-17-13-37(23-46(51)90)75(131-86-65(92-33(3)102)70(110)68(108)56(30-100)129-86)67-83(120)98-64(84(121)122)44-28-41(104)29-53(128-88-74(114)72(112)69(109)57(31-101)130-88)59(44)43-22-36(12-14-48(43)105)61(80(117)99-67)96-82(119)63(39)97-81(118)62-38-20-40(103)27-42(21-38)125-52-24-35(11-15-49(52)106)60(91)79(116)93-47(78(115)95-62)19-34-10-16-50(126-54)45(89)18-34/h10-18,20-29,32,47,56-57,60-75,77,85-88,100-101,103-106,108-114,123-124H,4-9,19,30-31,91H2,1-3H3,(H,92,102)(H,93,116)(H,94,107)(H,95,115)(H,96,119)(H,97,118)(H,98,120)(H,99,117)(H,121,122)/t47-,56-,57-,60-,61-,62+,63-,64+,65-,66-,67+,68-,69-,70-,71+,72+,73-,74+,75-,77-,86+,87-,88+/m1/s1" 
PRD_001065 InChIKey         InChI                1.03  OVJLLHSACFPIID-CFWQWMCISA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                  
PRD_001065 SMILES_CANONICAL CACTVS               3.370 "CC(C)CCCCCCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl)C(O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                     
PRD_001065 SMILES           CACTVS               3.370 "CC(C)CCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1Oc2c3Oc4ccc(C[CH]5NC(=O)[CH](N)c6ccc(O)c(Oc7cc(O)cc(c7)[CH](NC5=O)C(=O)N[CH]8C(=O)N[CH]9C(=O)N[CH]([CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[CH](C(O)=O)c%12cc(O)cc(O[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl)C(O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_001065 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCCCCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(O)O)O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_001065 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CCCCCCC(=O)NC1C(C(C(OC1Oc2c3cc4cc2Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C9c1cc(cc(c1)Oc1cc(ccc1O)C(C(=O)NC(Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(O)O)O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           PRD_001065 
_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,2R,19R,22R,34S,37R,40R,52S)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-amino-5,15-dichloro-64-({(2S,3R,4S,5R,6R)-6-(dihydroxymethyl)-4,5-dihydroxy-3-[(8-methylnonanoyl)amino]tetrahydro-2H-pyran-2-yl}oxy)-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-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)" 
# 
