data_PRDCC_002492
# 
_chem_comp.id                                    PRD_002492 
_chem_comp.name                                  Sa-D3 
_chem_comp.formula                               "C87 H110 N18 O24 S" 
_chem_comp.formula_weight                        1823.975 
_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_002492 C1   C1   C 0 1 N N N -5.770  -17.600 -30.749 6.753   -7.676  0.763  ACE 1  C    polymer 1 1 1   ? ? ? 
PRD_002492 O1   O1   O 0 1 N N N -5.113  -16.581 -30.557 7.617   -7.967  1.564  ACE 1  O    polymer 1 1 2   ? ? ? 
PRD_002492 C2   C2   C 0 1 N N N -6.735  -18.065 -29.698 6.857   -6.371  0.018  ACE 1  CH3  polymer 1 1 3   ? ? ? 
PRD_002492 N1   N1   N 0 1 N N N -5.635  -18.330 -31.876 5.737   -8.528  0.562  DTY 2  N    polymer 1 1 4   ? ? ? 
PRD_002492 C3   C3   C 0 1 N N R -4.732  -17.903 -32.946 4.662   -8.239  -0.384 DTY 2  CA   polymer 1 1 5   ? ? ? 
PRD_002492 C4   C4   C 0 1 N N N -3.327  -17.470 -32.512 3.379   -8.873  0.089  DTY 2  C    polymer 1 1 6   ? ? ? 
PRD_002492 O2   O2   O 0 1 N N N -2.596  -18.207 -31.859 3.283   -9.258  1.235  DTY 2  O    polymer 1 1 7   ? ? ? 
PRD_002492 C5   C5   C 0 1 N N N -4.591  -18.976 -34.040 4.471   -6.725  -0.490 DTY 2  CB   polymer 1 1 8   ? ? ? 
PRD_002492 C6   C6   C 0 1 Y N N -3.675  -18.520 -35.173 3.225   -6.430  -1.284 DTY 2  CG   polymer 1 1 9   ? ? ? 
PRD_002492 C7   C7   C 0 1 Y N N -2.420  -19.066 -35.344 2.095   -5.955  -0.645 DTY 2  CD1  polymer 1 1 10  ? ? ? 
PRD_002492 C8   C8   C 0 1 Y N N -4.064  -17.504 -36.041 3.216   -6.629  -2.653 DTY 2  CD2  polymer 1 1 11  ? ? ? 
PRD_002492 C9   C9   C 0 1 Y N N -1.590  -18.639 -36.372 0.951   -5.684  -1.371 DTY 2  CE1  polymer 1 1 12  ? ? ? 
PRD_002492 C10  C10  C 0 1 Y N N -3.230  -17.061 -37.047 2.075   -6.359  -3.383 DTY 2  CE2  polymer 1 1 13  ? ? ? 
PRD_002492 C11  C11  C 0 1 Y N N -2.002  -17.637 -37.207 0.938   -5.889  -2.743 DTY 2  CZ   polymer 1 1 14  ? ? ? 
PRD_002492 O3   O3   O 0 1 N N N -1.162  -17.215 -38.217 -0.186  -5.623  -3.459 DTY 2  OH   polymer 1 1 15  ? ? ? 
PRD_002492 N2   N2   N 0 1 N N N -2.957  -16.257 -32.914 2.331   -9.015  -0.762 GLN 3  N    polymer 1 1 16  ? ? ? 
PRD_002492 C12  C12  C 0 1 N N S -1.615  -15.722 -32.678 1.125   -9.665  -0.216 GLN 3  CA   polymer 1 1 17  ? ? ? 
PRD_002492 C13  C13  C 0 1 N N N -1.150  -15.705 -31.216 -0.076  -9.279  -1.034 GLN 3  C    polymer 1 1 18  ? ? ? 
PRD_002492 O4   O4   O 0 1 N N N 0.023   -15.990 -30.952 0.049   -8.961  -2.197 GLN 3  O    polymer 1 1 19  ? ? ? 
PRD_002492 C14  C14  C 0 1 N N N -1.542  -14.287 -33.218 0.919   -9.219  1.233  GLN 3  CB   polymer 1 1 20  ? ? ? 
PRD_002492 C15  C15  C 0 1 N N N -1.879  -14.148 -34.690 0.929   -7.691  1.302  GLN 3  CG   polymer 1 1 21  ? ? ? 
PRD_002492 C16  C16  C 0 1 N N N -0.687  -14.402 -35.581 0.613   -7.249  2.708  GLN 3  CD   polymer 1 1 22  ? ? ? 
PRD_002492 O5   O5   O 0 1 N N N -0.212  -15.531 -35.692 0.401   -8.076  3.570  GLN 3  OE1  polymer 1 1 23  ? ? ? 
PRD_002492 N3   N3   N 0 1 N N N -0.185  -13.344 -36.215 0.567   -5.936  3.008  GLN 3  NE2  polymer 1 1 24  ? ? ? 
PRD_002492 N4   N4   N 0 1 N N N -2.045  -15.361 -30.275 -1.308  -9.292  -0.449 VAL 4  N    polymer 1 1 25  ? ? ? 
PRD_002492 C17  C17  C 0 1 N N S -1.633  -15.249 -28.870 -2.450  -8.947  -1.324 VAL 4  CA   polymer 1 1 26  ? ? ? 
PRD_002492 C18  C18  C 0 1 N N N -1.088  -16.568 -28.353 -3.489  -8.229  -0.496 VAL 4  C    polymer 1 1 27  ? ? ? 
PRD_002492 O6   O6   O 0 1 N N N -0.234  -16.583 -27.461 -3.438  -8.257  0.715  VAL 4  O    polymer 1 1 28  ? ? ? 
PRD_002492 C19  C19  C 0 1 N N N -2.786  -14.746 -27.972 -3.053  -10.225 -1.910 VAL 4  CB   polymer 1 1 29  ? ? ? 
PRD_002492 C20  C20  C 0 1 N N N -3.173  -13.342 -28.362 -1.991  -10.961 -2.728 VAL 4  CG1  polymer 1 1 30  ? ? ? 
PRD_002492 C21  C21  C 0 1 N N N -4.020  -15.680 -28.013 -3.538  -11.128 -0.774 VAL 4  CG2  polymer 1 1 31  ? ? ? 
PRD_002492 N5   N5   N 0 1 N N N -1.554  -17.696 -28.905 -4.482  -7.552  -1.131 THR 5  N    polymer 1 1 32  ? ? ? 
PRD_002492 C22  C22  C 0 1 N N S -1.175  -19.011 -28.390 -5.480  -6.876  -0.281 THR 5  CA   polymer 1 1 33  ? ? ? 
PRD_002492 C23  C23  C 0 1 N N N -0.431  -19.797 -29.467 -6.039  -5.702  -1.042 THR 5  C    polymer 1 1 34  ? ? ? 
PRD_002492 O7   O7   O 0 1 N N N 0.133   -19.199 -30.386 -5.847  -5.596  -2.235 THR 5  O    polymer 1 1 35  ? ? ? 
PRD_002492 C24  C24  C 0 1 N N R -2.420  -19.757 -27.857 -4.812  -6.385  1.005  THR 5  CB   polymer 1 1 36  ? ? ? 
PRD_002492 O8   O8   O 0 1 N N N -2.010  -20.963 -27.210 -5.742  -5.600  1.755  THR 5  OG1  polymer 1 1 37  ? ? ? 
PRD_002492 C25  C25  C 0 1 N N N -3.433  -20.080 -28.966 -3.593  -5.531  0.652  THR 5  CG2  polymer 1 1 38  ? ? ? 
PRD_002492 N6   N6   N 0 1 N N N -0.385  -21.127 -29.354 -6.762  -4.761  -0.374 VAL 6  N    polymer 1 1 39  ? ? ? 
PRD_002492 C26  C26  C 0 1 N N S 0.293   -21.985 -30.322 -7.292  -3.656  -1.202 VAL 6  CA   polymer 1 1 40  ? ? ? 
PRD_002492 C27  C27  C 0 1 N N N -0.574  -23.210 -30.607 -7.466  -2.444  -0.324 VAL 6  C    polymer 1 1 41  ? ? ? 
PRD_002492 O9   O9   O 0 1 N N N -1.541  -23.490 -29.894 -7.439  -2.550  0.884  VAL 6  O    polymer 1 1 42  ? ? ? 
PRD_002492 C28  C28  C 0 1 N N N 1.688   -22.398 -29.825 -8.643  -4.060  -1.795 VAL 6  CB   polymer 1 1 43  ? ? ? 
PRD_002492 C29  C29  C 0 1 N N N 2.554   -21.168 -29.737 -9.188  -2.914  -2.651 VAL 6  CG1  polymer 1 1 44  ? ? ? 
PRD_002492 C30  C30  C 0 1 N N N 1.589   -23.073 -28.477 -8.467  -5.306  -2.665 VAL 6  CG2  polymer 1 1 45  ? ? ? 
PRD_002492 N7   N7   N 0 1 N N N -0.194  -23.964 -31.655 -7.653  -1.230  -0.906 TRP 7  N    polymer 1 1 46  ? ? ? 
PRD_002492 C31  C31  C 0 1 N N S -1.095  -24.984 -32.201 -7.859  -0.090  0.007  TRP 7  CA   polymer 1 1 47  ? ? ? 
PRD_002492 C32  C32  C 0 1 N N N -1.414  -26.079 -31.192 -7.330  1.157   -0.658 TRP 7  C    polymer 1 1 48  ? ? ? 
PRD_002492 O10  O10  O 0 1 N N N -2.526  -26.628 -31.206 -7.035  1.150   -1.834 TRP 7  O    polymer 1 1 49  ? ? ? 
PRD_002492 C33  C33  C 0 1 N N N -0.519  -25.589 -33.496 -7.102  -0.335  1.315  TRP 7  CB   polymer 1 1 50  ? ? ? 
PRD_002492 C34  C34  C 0 1 Y N N 0.623   -26.607 -33.366 -7.233  0.875   2.204  TRP 7  CG   polymer 1 1 51  ? ? ? 
PRD_002492 C35  C35  C 0 1 Y N N 1.965   -26.382 -33.595 -6.269  1.765   2.487  TRP 7  CD1  polymer 1 1 52  ? ? ? 
PRD_002492 C36  C36  C 0 1 Y N N 0.508   -27.993 -33.025 -8.437  1.306   2.919  TRP 7  CD2  polymer 1 1 53  ? ? ? 
PRD_002492 N8   N8   N 0 1 Y N N 2.680   -27.541 -33.382 -6.755  2.728   3.329  TRP 7  NE1  polymer 1 1 54  ? ? ? 
PRD_002492 C37  C37  C 0 1 Y N N 1.810   -28.546 -33.045 -8.079  2.476   3.613  TRP 7  CE2  polymer 1 1 55  ? ? ? 
PRD_002492 C38  C38  C 0 1 Y N N -0.570  -28.822 -32.693 -9.737  0.807   3.018  TRP 7  CE3  polymer 1 1 56  ? ? ? 
PRD_002492 C39  C39  C 0 1 Y N N 2.058   -29.885 -32.745 -9.031  3.124   4.393  TRP 7  CZ2  polymer 1 1 57  ? ? ? 
PRD_002492 C40  C40  C 0 1 Y N N -0.322  -30.146 -32.392 -10.656 1.458   3.790  TRP 7  CZ3  polymer 1 1 58  ? ? ? 
PRD_002492 C41  C41  C 0 1 Y N N 0.979   -30.671 -32.427 -10.309 2.614   4.477  TRP 7  CH2  polymer 1 1 59  ? ? ? 
PRD_002492 N9   N9   N 0 1 N N N -0.477  -26.406 -30.301 -7.189  2.293   0.084  TRP 8  N    polymer 1 1 60  ? ? ? 
PRD_002492 C42  C42  C 0 1 N N S -0.699  -27.448 -29.306 -6.643  3.471   -0.628 TRP 8  CA   polymer 1 1 61  ? ? ? 
PRD_002492 C43  C43  C 0 1 N N N -1.323  -26.917 -28.017 -5.294  3.792   -0.034 TRP 8  C    polymer 1 1 62  ? ? ? 
PRD_002492 O11  O11  O 0 1 N N N -1.449  -27.677 -27.051 -4.807  3.049   0.792  TRP 8  O    polymer 1 1 63  ? ? ? 
PRD_002492 C44  C44  C 0 1 N N N 0.614   -28.180 -29.008 -7.583  4.665   -0.451 TRP 8  CB   polymer 1 1 64  ? ? ? 
PRD_002492 C45  C45  C 0 1 Y N N 1.790   -27.267 -28.810 -8.900  4.371   -1.123 TRP 8  CG   polymer 1 1 65  ? ? ? 
PRD_002492 C46  C46  C 0 1 Y N N 2.579   -26.719 -29.782 -9.258  4.728   -2.367 TRP 8  CD1  polymer 1 1 66  ? ? ? 
PRD_002492 C47  C47  C 0 1 Y N N 2.315   -26.797 -27.558 -10.029 3.637   -0.546 TRP 8  CD2  polymer 1 1 67  ? ? ? 
PRD_002492 N10  N10  N 0 1 Y N N 3.549   -25.926 -29.216 -10.527 4.288   -2.631 TRP 8  NE1  polymer 1 1 68  ? ? ? 
PRD_002492 C48  C48  C 0 1 Y N N 3.415   -25.961 -27.853 -11.026 3.617   -1.538 TRP 8  CE2  polymer 1 1 69  ? ? ? 
PRD_002492 C49  C49  C 0 1 Y N N 1.958   -26.998 -26.219 -10.258 3.023   0.686  TRP 8  CE3  polymer 1 1 70  ? ? ? 
PRD_002492 C50  C50  C 0 1 Y N N 4.165   -25.328 -26.857 -12.235 2.980   -1.275 TRP 8  CZ2  polymer 1 1 71  ? ? ? 
PRD_002492 C51  C51  C 0 1 Y N N 2.698   -26.368 -25.233 -11.453 2.403   0.923  TRP 8  CZ3  polymer 1 1 72  ? ? ? 
PRD_002492 C52  C52  C 0 1 Y N N 3.794   -25.547 -25.556 -12.440 2.379   -0.052 TRP 8  CH2  polymer 1 1 73  ? ? ? 
PRD_002492 N11  N11  N 0 1 N N N -1.757  -25.656 -27.994 -4.620  4.909   -0.419 ALA 9  N    polymer 1 1 74  ? ? ? 
PRD_002492 C53  C53  C 0 1 N N S -2.411  -25.091 -26.815 -3.297  5.120   0.207  ALA 9  CA   polymer 1 1 75  ? ? ? 
PRD_002492 C54  C54  C 0 1 N N N -3.706  -24.355 -27.166 -2.777  6.484   -0.169 ALA 9  C    polymer 1 1 76  ? ? ? 
PRD_002492 O12  O12  O 0 1 N N N -3.747  -23.124 -27.229 -3.402  7.202   -0.920 ALA 9  O    polymer 1 1 77  ? ? ? 
PRD_002492 C55  C55  C 0 1 N N N -1.456  -24.169 -26.093 -2.322  4.049   -0.285 ALA 9  CB   polymer 1 1 78  ? ? ? 
PRD_002492 O13  O13  O 0 1 N N N -6.736  -22.321 -28.098 0.899   7.253   -0.785 5JP 10 O    polymer 1 1 79  ? ? ? 
PRD_002492 C56  C56  C 0 1 N N N -6.191  -23.334 -28.563 0.384   8.196   -0.222 5JP 10 C    polymer 1 1 80  ? ? ? 
PRD_002492 C57  C57  C 0 1 N N S -6.132  -24.643 -27.685 -1.112  8.233   -0.049 5JP 10 CA   polymer 1 1 81  ? ? ? 
PRD_002492 C58  C58  C 0 1 N N N -6.924  -24.361 -26.340 -1.476  9.254   1.031  5JP 10 CB   polymer 1 1 82  ? ? ? 
PRD_002492 O14  O14  O 0 1 N N N -5.996  -23.815 -25.434 -2.889  9.238   1.243  5JP 10 OG   polymer 1 1 83  ? ? ? 
PRD_002492 N12  N12  N 0 1 N N N -4.762  -25.138 -27.397 -1.583  6.894   0.358  5JP 10 N    polymer 1 1 84  ? ? ? 
PRD_002492 C59  C59  C 0 1 N N N -4.744  -26.617 -27.335 -0.814  6.050   1.276  5JP 10 CN   polymer 1 1 85  ? ? ? 
PRD_002492 N13  N13  N 0 1 N N N -5.696  -23.398 -29.819 1.155   9.198   0.242  PRO 11 N    polymer 1 1 86  ? ? ? 
PRD_002492 C60  C60  C 0 1 N N S -5.697  -22.229 -30.713 2.616   9.290   0.108  PRO 11 CA   polymer 1 1 87  ? ? ? 
PRD_002492 C61  C61  C 0 1 N N N -7.088  -21.788 -31.173 3.247   7.936   0.192  PRO 11 C    polymer 1 1 88  ? ? ? 
PRD_002492 O15  O15  O 0 1 N N N -7.251  -20.710 -31.759 2.535   6.960   0.089  PRO 11 O    polymer 1 1 89  ? ? ? 
PRD_002492 C62  C62  C 0 1 N N N -4.827  -22.705 -31.909 3.114   10.203  1.243  PRO 11 CB   polymer 1 1 90  ? ? ? 
PRD_002492 C63  C63  C 0 1 N N N -4.940  -24.221 -31.886 1.898   11.083  1.586  PRO 11 CG   polymer 1 1 91  ? ? ? 
PRD_002492 C64  C64  C 0 1 N N N -4.980  -24.549 -30.399 0.679   10.376  0.973  PRO 11 CD   polymer 1 1 92  ? ? ? 
PRD_002492 N14  N14  N 0 1 N N N -8.101  -22.607 -30.888 4.576   7.749   0.378  TRP 12 N    polymer 1 1 93  ? ? ? 
PRD_002492 C65  C65  C 0 1 N N S -9.488  -22.264 -31.156 5.145   6.550   -0.259 TRP 12 CA   polymer 1 1 94  ? ? ? 
PRD_002492 C66  C66  C 0 1 N N N -10.148 -21.405 -30.074 5.959   5.736   0.715  TRP 12 C    polymer 1 1 95  ? ? ? 
PRD_002492 O16  O16  O 0 1 N N N -11.316 -21.027 -30.238 5.974   5.976   1.903  TRP 12 O    polymer 1 1 96  ? ? ? 
PRD_002492 C67  C67  C 0 1 N N N -10.297 -23.551 -31.314 6.041   6.980   -1.422 TRP 12 CB   polymer 1 1 97  ? ? ? 
PRD_002492 C68  C68  C 0 1 Y N N -10.265 -24.445 -30.091 5.202   7.642   -2.484 TRP 12 CG   polymer 1 1 98  ? ? ? 
PRD_002492 C69  C69  C 0 1 Y N N -11.106 -24.396 -29.031 4.679   7.053   -3.571 TRP 12 CD1  polymer 1 1 99  ? ? ? 
PRD_002492 C70  C70  C 0 1 Y N N -9.343  -25.516 -29.825 4.796   9.049   -2.524 TRP 12 CD2  polymer 1 1 100 ? ? ? 
PRD_002492 N15  N15  N 0 1 Y N N -10.776 -25.363 -28.123 3.977   7.968   -4.306 TRP 12 NE1  polymer 1 1 101 ? ? ? 
PRD_002492 C71  C71  C 0 1 Y N N -9.699  -26.067 -28.584 4.029   9.200   -3.693 TRP 12 CE2  polymer 1 1 102 ? ? ? 
PRD_002492 C72  C72  C 0 1 Y N N -8.255  -26.049 -30.513 5.018   10.147  -1.690 TRP 12 CE3  polymer 1 1 103 ? ? ? 
PRD_002492 C73  C73  C 0 1 Y N N -9.005  -27.127 -28.007 3.498   10.448  -4.004 TRP 12 CZ2  polymer 1 1 104 ? ? ? 
PRD_002492 C74  C74  C 0 1 Y N N -7.571  -27.102 -29.959 4.488   11.364  -2.014 TRP 12 CZ3  polymer 1 1 105 ? ? ? 
PRD_002492 C75  C75  C 0 1 Y N N -7.951  -27.641 -28.705 3.729   11.517  -3.167 TRP 12 CH2  polymer 1 1 106 ? ? ? 
PRD_002492 N16  N16  N 0 1 N N N -9.471  -21.105 -28.976 6.681   4.709   0.169  GLU 13 N    polymer 1 1 107 ? ? ? 
PRD_002492 C76  C76  C 0 1 N N S -10.139 -20.538 -27.808 7.448   3.838   1.080  GLU 13 CA   polymer 1 1 108 ? ? ? 
PRD_002492 C77  C77  C 0 1 N N N -9.326  -19.394 -27.230 8.137   2.788   0.247  GLU 13 C    polymer 1 1 109 ? ? ? 
PRD_002492 O17  O17  O 0 1 N N N -8.093  -19.392 -27.300 8.207   2.928   -0.956 GLU 13 O    polymer 1 1 110 ? ? ? 
PRD_002492 C78  C78  C 0 1 N N N -10.331 -21.600 -26.703 6.499   3.168   2.076  GLU 13 CB   polymer 1 1 111 ? ? ? 
PRD_002492 C79  C79  C 0 1 N N N -11.318 -21.233 -25.610 5.525   2.261   1.321  GLU 13 CG   polymer 1 1 112 ? ? ? 
PRD_002492 C80  C80  C 0 1 N N N -12.741 -21.091 -26.114 4.668   1.512   2.309  GLU 13 CD   polymer 1 1 113 ? ? ? 
PRD_002492 O18  O18  O 0 1 N N N -13.350 -22.118 -26.516 4.821   1.686   3.495  GLU 13 OE1  polymer 1 1 114 ? ? ? 
PRD_002492 O19  O19  O 0 1 N N N -13.240 -19.940 -26.116 3.735   0.652   1.872  GLU 13 OE2  polymer 1 1 115 ? ? ? 
PRD_002492 N17  N17  N 0 1 N N N -10.027 -18.443 -26.609 8.679   1.690   0.826  ASP 14 N    polymer 1 1 116 ? ? ? 
PRD_002492 C81  C81  C 0 1 N N S -9.381  -17.404 -25.812 9.311   0.732   -0.107 ASP 14 CA   polymer 1 1 117 ? ? ? 
PRD_002492 C82  C82  C 0 1 N N N -8.500  -16.532 -26.712 9.268   -0.640  0.514  ASP 14 C    polymer 1 1 118 ? ? ? 
PRD_002492 O20  O20  O 0 1 N N N -7.302  -16.385 -26.486 9.130   -0.769  1.712  ASP 14 O    polymer 1 1 119 ? ? ? 
PRD_002492 C83  C83  C 0 1 N N N -8.574  -18.053 -24.674 10.765  1.138   -0.355 ASP 14 CB   polymer 1 1 120 ? ? ? 
PRD_002492 C84  C84  C 0 1 N N N -8.190  -17.070 -23.557 11.509  1.166   0.955  ASP 14 CG   polymer 1 1 121 ? ? ? 
PRD_002492 O21  O21  O 0 1 N N N -8.939  -16.105 -23.333 10.914  0.992   1.992  ASP 14 OD1  polymer 1 1 122 ? ? ? 
PRD_002492 O22  O22  O 0 1 N N N -7.131  -17.263 -22.914 12.833  1.385   0.970  ASP 14 OD2  polymer 1 1 123 ? ? ? 
PRD_002492 N18  N18  N 0 1 N N N -9.123  -15.957 -27.751 9.385   -1.732  -0.289 CYS 15 N    polymer 1 1 124 ? ? ? 
PRD_002492 C85  C85  C 0 1 N N R -8.356  -15.324 -28.841 9.400   -3.053  0.368  CYS 15 CA   polymer 1 1 125 ? ? ? 
PRD_002492 C86  C86  C 0 1 N N N -8.618  -13.820 -28.918 10.719  -3.732  0.105  CYS 15 C    polymer 1 1 126 ? ? ? 
PRD_002492 O23  O23  O 0 1 N N N -9.006  -13.206 -27.915 11.408  -3.376  -0.821 CYS 15 O    polymer 1 1 127 ? ? ? 
PRD_002492 C87  C87  C 0 1 N N N -8.696  -15.974 -30.179 8.260   -3.905  -0.191 CYS 15 CB   polymer 1 1 128 ? ? ? 
PRD_002492 S1   S1   S 0 1 N N N -8.455  -17.772 -30.216 8.485   -5.630  0.323  CYS 15 SG   polymer 1 1 129 ? ? ? 
PRD_002492 O24  O24  O 0 1 N Y N ?       ?       ?       11.129  -4.732  0.901  CYS 15 OXT  polymer 1 1 130 ? ? ? 
PRD_002492 H1   H1   H 0 1 N N N -6.589  -19.142 -29.527 6.734   -6.552  -1.050 ACE 1  H2   polymer 1 1 131 ? ? ? 
PRD_002492 H2   H2   H 0 1 N N N -6.542  -17.516 -28.764 6.078   -5.692  0.364  ACE 1  H3   polymer 1 1 132 ? ? ? 
PRD_002492 H3   H3   H 0 1 N N N -6.159  -19.175 -31.982 5.715   -9.360  1.060  DTY 2  H    polymer 1 1 133 ? ? ? 
PRD_002492 H4   H4   H 0 1 N N N -5.191  -17.028 -33.429 4.924   -8.639  -1.363 DTY 2  HA   polymer 1 1 134 ? ? ? 
PRD_002492 H5   H5   H 0 1 N N N -4.173  -19.889 -33.591 4.374   -6.300  0.509  DTY 2  HB2  polymer 1 1 135 ? ? ? 
PRD_002492 H6   H6   H 0 1 N N N -5.586  -19.194 -34.454 5.334   -6.284  -0.990 DTY 2  HB3  polymer 1 1 136 ? ? ? 
PRD_002492 H7   H7   H 0 1 N N N -2.078  -19.836 -34.669 2.106   -5.797  0.424  DTY 2  HD1  polymer 1 1 137 ? ? ? 
PRD_002492 H8   H8   H 0 1 N N N -5.038  -17.053 -35.925 4.101   -6.996  -3.151 DTY 2  HD2  polymer 1 1 138 ? ? ? 
PRD_002492 H9   H9   H 0 1 N N N -0.622  -19.097 -36.512 0.069   -5.314  -0.871 DTY 2  HE1  polymer 1 1 139 ? ? ? 
PRD_002492 H10  H10  H 0 1 N N N -3.546  -16.264 -37.704 2.068   -6.514  -4.452 DTY 2  HE2  polymer 1 1 140 ? ? ? 
PRD_002492 H11  H11  H 0 1 N N N -1.582  -16.520 -38.709 -0.235  -4.717  -3.793 DTY 2  HH   polymer 1 1 141 ? ? ? 
PRD_002492 H12  H12  H 0 1 N N N -3.622  -15.688 -33.397 2.372   -8.705  -1.681 GLN 3  H    polymer 1 1 142 ? ? ? 
PRD_002492 H13  H13  H 0 1 N N N -0.895  -16.327 -33.248 1.252   -10.748 -0.246 GLN 3  HA   polymer 1 1 143 ? ? ? 
PRD_002492 H14  H14  H 0 1 N N N -2.248  -13.668 -32.645 -0.038  -9.593  1.596  GLN 3  HB2  polymer 1 1 144 ? ? ? 
PRD_002492 H15  H15  H 0 1 N N N -0.519  -13.914 -33.064 1.723   -9.616  1.854  GLN 3  HB3  polymer 1 1 145 ? ? ? 
PRD_002492 H16  H16  H 0 1 N N N -2.668  -14.872 -34.941 1.914   -7.320  1.018  GLN 3  HG2  polymer 1 1 146 ? ? ? 
PRD_002492 H17  H17  H 0 1 N N N -2.246  -13.127 -34.873 0.180   -7.291  0.619  GLN 3  HG3  polymer 1 1 147 ? ? ? 
PRD_002492 H18  H18  H 0 0 N N N 0.611   -13.450 -36.811 0.736   -5.275  2.318  GLN 3  HE21 polymer 1 1 148 ? ? ? 
PRD_002492 H19  H19  H 0 0 N N N -0.604  -12.444 -36.095 0.363   -5.652  3.912  GLN 3  HE22 polymer 1 1 149 ? ? ? 
PRD_002492 H20  H20  H 0 1 N N N -2.994  -15.181 -30.532 -1.429  -9.514  0.487  VAL 4  H    polymer 1 1 150 ? ? ? 
PRD_002492 H21  H21  H 0 1 N N N -0.823  -14.507 -28.807 -2.111  -8.296  -2.129 VAL 4  HA   polymer 1 1 151 ? ? ? 
PRD_002492 H22  H22  H 0 1 N N N -2.418  -14.725 -26.936 -3.895  -9.968  -2.553 VAL 4  HB   polymer 1 1 152 ? ? ? 
PRD_002492 H23  H23  H 0 0 N N N -3.994  -12.995 -27.717 -1.150  -11.218 -2.085 VAL 4  HG11 polymer 1 1 153 ? ? ? 
PRD_002492 H24  H24  H 0 0 N N N -2.306  -12.676 -28.242 -2.421  -11.872 -3.146 VAL 4  HG12 polymer 1 1 154 ? ? ? 
PRD_002492 H25  H25  H 0 0 N N N -3.502  -13.331 -29.412 -1.646  -10.318 -3.538 VAL 4  HG13 polymer 1 1 155 ? ? ? 
PRD_002492 H26  H26  H 0 0 N N N -4.807  -15.277 -27.359 -4.295  -10.603 -0.190 VAL 4  HG21 polymer 1 1 156 ? ? ? 
PRD_002492 H27  H27  H 0 0 N N N -4.397  -15.744 -29.044 -3.967  -12.038 -1.191 VAL 4  HG22 polymer 1 1 157 ? ? ? 
PRD_002492 H28  H28  H 0 0 N N N -3.732  -16.683 -27.665 -2.697  -11.385 -0.130 VAL 4  HG23 polymer 1 1 158 ? ? ? 
PRD_002492 H29  H29  H 0 1 N N N -2.175  -17.637 -29.687 -4.532  -7.515  -2.099 THR 5  H    polymer 1 1 159 ? ? ? 
PRD_002492 H30  H30  H 0 1 N N N -0.487  -18.870 -27.543 -6.284  -7.571  -0.037 THR 5  HA   polymer 1 1 160 ? ? ? 
PRD_002492 H31  H31  H 0 1 N N N -2.916  -19.102 -27.126 -4.496  -7.241  1.601  THR 5  HB   polymer 1 1 161 ? ? ? 
PRD_002492 H32  H32  H 0 1 N N N -2.695  -21.616 -27.292 -5.386  -5.254  2.585  THR 5  HG1  polymer 1 1 162 ? ? ? 
PRD_002492 H33  H33  H 0 0 N N N -4.295  -20.608 -28.533 -2.926  -6.100  0.004  THR 5  HG21 polymer 1 1 163 ? ? ? 
PRD_002492 H34  H34  H 0 0 N N N -3.774  -19.145 -29.435 -3.919  -4.628  0.135  THR 5  HG22 polymer 1 1 164 ? ? ? 
PRD_002492 H35  H35  H 0 0 N N N -2.955  -20.718 -29.724 -3.065  -5.256  1.565  THR 5  HG23 polymer 1 1 165 ? ? ? 
PRD_002492 H36  H36  H 0 1 N N N -0.836  -21.555 -28.571 -6.920  -4.812  0.582  VAL 6  H    polymer 1 1 166 ? ? ? 
PRD_002492 H37  H37  H 0 1 N N N 0.419   -21.430 -31.263 -6.589  -3.430  -2.004 VAL 6  HA   polymer 1 1 167 ? ? ? 
PRD_002492 H38  H38  H 0 1 N N N 2.129   -23.100 -30.548 -9.344  -4.276  -0.989 VAL 6  HB   polymer 1 1 168 ? ? ? 
PRD_002492 H39  H39  H 0 0 N N N 3.556   -21.449 -29.382 -8.487  -2.698  -3.457 VAL 6  HG11 polymer 1 1 169 ? ? ? 
PRD_002492 H40  H40  H 0 0 N N N 2.634   -20.704 -30.731 -10.150 -3.202  -3.073 VAL 6  HG12 polymer 1 1 170 ? ? ? 
PRD_002492 H41  H41  H 0 0 N N N 2.104   -20.452 -29.034 -9.313  -2.026  -2.031 VAL 6  HG13 polymer 1 1 171 ? ? ? 
PRD_002492 H42  H42  H 0 0 N N N 2.594   -23.362 -28.136 -8.079  -6.123  -2.055 VAL 6  HG21 polymer 1 1 172 ? ? ? 
PRD_002492 H43  H43  H 0 0 N N N 1.141   -22.378 -27.751 -9.429  -5.594  -3.087 VAL 6  HG22 polymer 1 1 173 ? ? ? 
PRD_002492 H44  H44  H 0 0 N N N 0.959   -23.971 -28.562 -7.766  -5.090  -3.471 VAL 6  HG23 polymer 1 1 174 ? ? ? 
PRD_002492 H45  H45  H 0 1 N N N 0.708   -23.828 -32.064 -7.650  -1.120  -1.869 TRP 7  H    polymer 1 1 175 ? ? ? 
PRD_002492 H46  H46  H 0 1 N N N -2.044  -24.495 -32.466 -8.923  0.028   0.212  TRP 7  HA   polymer 1 1 176 ? ? ? 
PRD_002492 H47  H47  H 0 1 N N N -1.346  -26.090 -34.020 -7.523  -1.204  1.820  TRP 7  HB2  polymer 1 1 177 ? ? ? 
PRD_002492 H48  H48  H 0 1 N N N -0.147  -24.756 -34.110 -6.050  -0.514  1.097  TRP 7  HB3  polymer 1 1 178 ? ? ? 
PRD_002492 H49  H49  H 0 1 N N N 2.392   -25.437 -33.897 -5.259  1.727   2.107  TRP 7  HD1  polymer 1 1 179 ? ? ? 
PRD_002492 H50  H50  H 0 1 N N N 3.673   -27.634 -33.461 -6.245  3.477   3.673  TRP 7  HE1  polymer 1 1 180 ? ? ? 
PRD_002492 H51  H51  H 0 1 N N N -1.577  -28.433 -32.673 -10.015 -0.091  2.486  TRP 7  HE3  polymer 1 1 181 ? ? ? 
PRD_002492 H52  H52  H 0 1 N N N 3.060   -30.288 -32.762 -8.770  4.022   4.932  TRP 7  HZ2  polymer 1 1 182 ? ? ? 
PRD_002492 H53  H53  H 0 1 N N N -1.146  -30.791 -32.124 -11.662 1.072   3.867  TRP 7  HZ3  polymer 1 1 183 ? ? ? 
PRD_002492 H54  H54  H 0 1 N N N 1.134   -31.715 -32.199 -11.047 3.119   5.082  TRP 7  HH2  polymer 1 1 184 ? ? ? 
PRD_002492 H55  H55  H 0 1 N N N 0.399   -25.925 -30.316 -7.433  2.327   1.023  TRP 8  H    polymer 1 1 185 ? ? ? 
PRD_002492 H56  H56  H 0 1 N N N -1.397  -28.186 -29.729 -6.533  3.242   -1.688 TRP 8  HA   polymer 1 1 186 ? ? ? 
PRD_002492 H57  H57  H 0 1 N N N 0.479   -28.774 -28.092 -7.750  4.841   0.612  TRP 8  HB2  polymer 1 1 187 ? ? ? 
PRD_002492 H58  H58  H 0 1 N N N 0.835   -28.851 -29.851 -7.135  5.550   -0.901 TRP 8  HB3  polymer 1 1 188 ? ? ? 
PRD_002492 H59  H59  H 0 1 N N N 2.458   -26.885 -30.842 -8.638  5.281   -3.056 TRP 8  HD1  polymer 1 1 189 ? ? ? 
PRD_002492 H60  H60  H 0 1 N N N 4.241   -25.407 -29.718 -11.002 4.425   -3.465 TRP 8  HE1  polymer 1 1 190 ? ? ? 
PRD_002492 H61  H61  H 0 1 N N N 1.122   -27.632 -25.961 -9.494  3.036   1.450  TRP 8  HE3  polymer 1 1 191 ? ? ? 
PRD_002492 H62  H62  H 0 1 N N N 5.003   -24.692 -27.103 -13.010 2.956   -2.027 TRP 8  HZ2  polymer 1 1 192 ? ? ? 
PRD_002492 H63  H63  H 0 1 N N N 2.429   -26.509 -24.197 -11.630 1.928   1.877  TRP 8  HZ3  polymer 1 1 193 ? ? ? 
PRD_002492 H64  H64  H 0 1 N N N 4.355   -25.079 -24.761 -13.379 1.885   0.149  TRP 8  HH2  polymer 1 1 194 ? ? ? 
PRD_002492 H65  H65  H 0 1 N N N -1.632  -25.083 -28.804 -4.985  5.530   -1.067 ALA 9  H    polymer 1 1 195 ? ? ? 
PRD_002492 H66  H66  H 0 1 N N N -2.669  -25.913 -26.131 -3.394  5.054   1.291  ALA 9  HA   polymer 1 1 196 ? ? ? 
PRD_002492 H67  H67  H 0 1 N N N -1.953  -23.747 -25.207 -2.159  4.170   -1.355 ALA 9  HB1  polymer 1 1 197 ? ? ? 
PRD_002492 H68  H68  H 0 1 N N N -0.566  -24.735 -25.780 -1.373  4.152   0.242  ALA 9  HB2  polymer 1 1 198 ? ? ? 
PRD_002492 H69  H69  H 0 1 N N N -1.153  -23.354 -26.767 -2.740  3.061   -0.090 ALA 9  HB3  polymer 1 1 199 ? ? ? 
PRD_002492 H70  H70  H 0 1 N N N -6.679  -25.428 -28.228 -1.581  8.514   -0.992 5JP 10 HA   polymer 1 1 200 ? ? ? 
PRD_002492 H71  H71  H 0 1 N N N -7.741  -23.647 -26.523 -0.966  8.998   1.960  5JP 10 HB2  polymer 1 1 201 ? ? ? 
PRD_002492 H72  H72  H 0 1 N N N -7.339  -25.298 -25.940 -1.168  10.249  0.710  5JP 10 HB3  polymer 1 1 202 ? ? ? 
PRD_002492 H73  H73  H 0 1 N N N -5.213  -23.550 -25.903 -3.201  9.914   1.860  5JP 10 HG   polymer 1 1 203 ? ? ? 
PRD_002492 H74  H74  H 0 1 N N N -3.722  -26.963 -27.121 -1.391  5.158   1.519  5JP 10 H7   polymer 1 1 204 ? ? ? 
PRD_002492 H75  H75  H 0 1 N N N -5.421  -26.959 -26.538 0.123   5.758   0.802  5JP 10 H8   polymer 1 1 205 ? ? ? 
PRD_002492 H76  H76  H 0 1 N N N -5.076  -27.028 -28.300 -0.602  6.606   2.189  5JP 10 H9   polymer 1 1 206 ? ? ? 
PRD_002492 H77  H77  H 0 1 N N N -5.194  -21.382 -30.223 2.855   9.753   -0.854 PRO 11 HA   polymer 1 1 207 ? ? ? 
PRD_002492 H78  H78  H 0 1 N N N -5.214  -22.301 -32.856 3.411   9.609   2.108  PRO 11 HB2  polymer 1 1 208 ? ? ? 
PRD_002492 H79  H79  H 0 1 N N N -3.781  -22.392 -31.777 3.946   10.819  0.900  PRO 11 HB3  polymer 1 1 209 ? ? ? 
PRD_002492 H80  H80  H 0 1 N N N -5.860  -24.555 -32.388 1.783   11.160  2.667  PRO 11 HG2  polymer 1 1 210 ? ? ? 
PRD_002492 H81  H81  H 0 1 N N N -4.069  -24.688 -32.369 2.016   12.074  1.149  PRO 11 HG3  polymer 1 1 211 ? ? ? 
PRD_002492 H82  H82  H 0 1 N N N -3.964  -24.630 -29.986 0.166   11.052  0.289  PRO 11 HD2  polymer 1 1 212 ? ? ? 
PRD_002492 H83  H83  H 0 1 N N N -5.526  -25.486 -30.216 -0.004  10.067  1.765  PRO 11 HD3  polymer 1 1 213 ? ? ? 
PRD_002492 H84  H84  H 0 1 N N N -7.898  -23.494 -30.473 5.117   8.365   0.896  TRP 12 H    polymer 1 1 214 ? ? ? 
PRD_002492 H85  H85  H 0 1 N N N -9.541  -21.712 -32.106 4.333   5.934   -0.646 TRP 12 HA   polymer 1 1 215 ? ? ? 
PRD_002492 H86  H86  H 0 1 N N N -11.343 -23.280 -31.519 6.792   7.684   -1.062 TRP 12 HB2  polymer 1 1 216 ? ? ? 
PRD_002492 H87  H87  H 0 1 N N N -9.890  -24.114 -32.167 6.536   6.105   -1.842 TRP 12 HB3  polymer 1 1 217 ? ? ? 
PRD_002492 H88  H88  H 0 1 N N N -11.920 -23.695 -28.919 4.796   6.010   -3.828 TRP 12 HD1  polymer 1 1 218 ? ? ? 
PRD_002492 H89  H89  H 0 1 N N N -11.248 -25.529 -27.257 3.510   7.778   -5.135 TRP 12 HE1  polymer 1 1 219 ? ? ? 
PRD_002492 H90  H90  H 0 1 N N N -7.955  -25.640 -31.467 5.607   10.035  -0.791 TRP 12 HE3  polymer 1 1 220 ? ? ? 
PRD_002492 H91  H91  H 0 1 N N N -9.290  -27.527 -27.045 2.908   10.578  -4.899 TRP 12 HZ2  polymer 1 1 221 ? ? ? 
PRD_002492 H92  H92  H 0 1 N N N -6.730  -27.526 -30.487 4.660   12.212  -1.369 TRP 12 HZ3  polymer 1 1 222 ? ? ? 
PRD_002492 H93  H93  H 0 1 N N N -7.397  -28.473 -28.295 3.316   12.485  -3.410 TRP 12 HH2  polymer 1 1 223 ? ? ? 
PRD_002492 H94  H94  H 0 1 N N N -8.485  -21.270 -28.946 6.688   4.558   -0.789 GLU 13 H    polymer 1 1 224 ? ? ? 
PRD_002492 H95  H95  H 0 1 N N N -11.129 -20.157 -28.099 8.190   4.429   1.617  GLU 13 HA   polymer 1 1 225 ? ? ? 
PRD_002492 H96  H96  H 0 1 N N N -10.683 -22.526 -27.180 7.076   2.573   2.783  GLU 13 HB2  polymer 1 1 226 ? ? ? 
PRD_002492 H97  H97  H 0 1 N N N -9.354  -21.779 -26.231 5.940   3.932   2.616  GLU 13 HB3  polymer 1 1 227 ? ? ? 
PRD_002492 H98  H98  H 0 1 N N N -11.296 -22.019 -24.841 4.890   2.868   0.676  GLU 13 HG2  polymer 1 1 228 ? ? ? 
PRD_002492 H99  H99  H 0 1 N N N -11.007 -20.276 -25.165 6.086   1.550   0.715  GLU 13 HG3  polymer 1 1 229 ? ? ? 
PRD_002492 H100 H100 H 0 1 N N N -14.124 -19.978 -26.461 3.210   0.195   2.543  GLU 13 HE2  polymer 1 1 230 ? ? ? 
PRD_002492 H101 H101 H 0 1 N N N -11.024 -18.442 -26.692 8.655   1.543   1.785  ASP 14 H    polymer 1 1 231 ? ? ? 
PRD_002492 H102 H102 H 0 1 N N N -10.153 -16.763 -25.362 8.764   0.724   -1.050 ASP 14 HA   polymer 1 1 232 ? ? ? 
PRD_002492 H103 H103 H 0 1 N N N -9.179  -18.860 -24.235 11.234  0.417   -1.025 ASP 14 HB2  polymer 1 1 233 ? ? ? 
PRD_002492 H104 H104 H 0 1 N N N -7.651  -18.475 -25.098 10.793  2.128   -0.810 ASP 14 HB3  polymer 1 1 234 ? ? ? 
PRD_002492 H105 H105 H 0 1 N N N -7.022  -16.575 -22.268 13.267  1.394   1.834  ASP 14 HD2  polymer 1 1 235 ? ? ? 
PRD_002492 H106 H106 H 0 1 N N N -10.122 -15.957 -27.788 9.464   -1.652  -1.253 CYS 15 H    polymer 1 1 236 ? ? ? 
PRD_002492 H107 H107 H 0 1 N N N -7.283  -15.474 -28.651 9.262   -2.927  1.442  CYS 15 HA   polymer 1 1 237 ? ? ? 
PRD_002492 H108 H108 H 0 1 N N N -9.751  -15.763 -30.407 7.308   -3.534  0.190  CYS 15 HB2  polymer 1 1 238 ? ? ? 
PRD_002492 H109 H109 H 0 1 N N N -8.057  -15.524 -30.953 8.262   -3.847  -1.279 CYS 15 HB3  polymer 1 1 239 ? ? ? 
PRD_002492 H110 H110 H 0 1 N Y N ?       ?       ?       11.983  -5.137  0.692  CYS 15 HXT  polymer 1 1 240 ? ? ? 
# 
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_002492 C1  O1   DOUB N N 1   
PRD_002492 C1  C2   SING N N 2   
PRD_002492 C2  H1   SING N N 3   
PRD_002492 C2  H2   SING N N 4   
PRD_002492 N1  C3   SING N N 5   
PRD_002492 N1  H3   SING N N 6   
PRD_002492 C3  C4   SING N N 7   
PRD_002492 C3  C5   SING N N 8   
PRD_002492 C3  H4   SING N N 9   
PRD_002492 C4  O2   DOUB N N 10  
PRD_002492 C5  C6   SING N N 11  
PRD_002492 C5  H5   SING N N 12  
PRD_002492 C5  H6   SING N N 13  
PRD_002492 C6  C7   DOUB Y N 14  
PRD_002492 C6  C8   SING Y N 15  
PRD_002492 C7  C9   SING Y N 16  
PRD_002492 C7  H7   SING N N 17  
PRD_002492 C8  C10  DOUB Y N 18  
PRD_002492 C8  H8   SING N N 19  
PRD_002492 C9  C11  DOUB Y N 20  
PRD_002492 C9  H9   SING N N 21  
PRD_002492 C10 C11  SING Y N 22  
PRD_002492 C10 H10  SING N N 23  
PRD_002492 C11 O3   SING N N 24  
PRD_002492 O3  H11  SING N N 25  
PRD_002492 N2  C12  SING N N 26  
PRD_002492 N2  H12  SING N N 27  
PRD_002492 C12 C13  SING N N 28  
PRD_002492 C12 C14  SING N N 29  
PRD_002492 C12 H13  SING N N 30  
PRD_002492 C13 O4   DOUB N N 31  
PRD_002492 C14 C15  SING N N 32  
PRD_002492 C14 H14  SING N N 33  
PRD_002492 C14 H15  SING N N 34  
PRD_002492 C15 C16  SING N N 35  
PRD_002492 C15 H16  SING N N 36  
PRD_002492 C15 H17  SING N N 37  
PRD_002492 C16 O5   DOUB N N 38  
PRD_002492 C16 N3   SING N N 39  
PRD_002492 N3  H18  SING N N 40  
PRD_002492 N3  H19  SING N N 41  
PRD_002492 N4  C17  SING N N 42  
PRD_002492 N4  H20  SING N N 43  
PRD_002492 C17 C18  SING N N 44  
PRD_002492 C17 C19  SING N N 45  
PRD_002492 C17 H21  SING N N 46  
PRD_002492 C18 O6   DOUB N N 47  
PRD_002492 C19 C20  SING N N 48  
PRD_002492 C19 C21  SING N N 49  
PRD_002492 C19 H22  SING N N 50  
PRD_002492 C20 H23  SING N N 51  
PRD_002492 C20 H24  SING N N 52  
PRD_002492 C20 H25  SING N N 53  
PRD_002492 C21 H26  SING N N 54  
PRD_002492 C21 H27  SING N N 55  
PRD_002492 C21 H28  SING N N 56  
PRD_002492 N5  C22  SING N N 57  
PRD_002492 N5  H29  SING N N 58  
PRD_002492 C22 C23  SING N N 59  
PRD_002492 C22 C24  SING N N 60  
PRD_002492 C22 H30  SING N N 61  
PRD_002492 C23 O7   DOUB N N 62  
PRD_002492 C24 O8   SING N N 63  
PRD_002492 C24 C25  SING N N 64  
PRD_002492 C24 H31  SING N N 65  
PRD_002492 O8  H32  SING N N 66  
PRD_002492 C25 H33  SING N N 67  
PRD_002492 C25 H34  SING N N 68  
PRD_002492 C25 H35  SING N N 69  
PRD_002492 N6  C26  SING N N 70  
PRD_002492 N6  H36  SING N N 71  
PRD_002492 C26 C27  SING N N 72  
PRD_002492 C26 C28  SING N N 73  
PRD_002492 C26 H37  SING N N 74  
PRD_002492 C27 O9   DOUB N N 75  
PRD_002492 C28 C29  SING N N 76  
PRD_002492 C28 C30  SING N N 77  
PRD_002492 C28 H38  SING N N 78  
PRD_002492 C29 H39  SING N N 79  
PRD_002492 C29 H40  SING N N 80  
PRD_002492 C29 H41  SING N N 81  
PRD_002492 C30 H42  SING N N 82  
PRD_002492 C30 H43  SING N N 83  
PRD_002492 C30 H44  SING N N 84  
PRD_002492 N7  C31  SING N N 85  
PRD_002492 N7  H45  SING N N 86  
PRD_002492 C31 C32  SING N N 87  
PRD_002492 C31 C33  SING N N 88  
PRD_002492 C31 H46  SING N N 89  
PRD_002492 C32 O10  DOUB N N 90  
PRD_002492 C33 C34  SING N N 91  
PRD_002492 C33 H47  SING N N 92  
PRD_002492 C33 H48  SING N N 93  
PRD_002492 C34 C35  DOUB Y N 94  
PRD_002492 C34 C36  SING Y N 95  
PRD_002492 C35 N8   SING Y N 96  
PRD_002492 C35 H49  SING N N 97  
PRD_002492 C36 C37  DOUB Y N 98  
PRD_002492 C36 C38  SING Y N 99  
PRD_002492 N8  C37  SING Y N 100 
PRD_002492 N8  H50  SING N N 101 
PRD_002492 C37 C39  SING Y N 102 
PRD_002492 C38 C40  DOUB Y N 103 
PRD_002492 C38 H51  SING N N 104 
PRD_002492 C39 C41  DOUB Y N 105 
PRD_002492 C39 H52  SING N N 106 
PRD_002492 C40 C41  SING Y N 107 
PRD_002492 C40 H53  SING N N 108 
PRD_002492 C41 H54  SING N N 109 
PRD_002492 N9  C42  SING N N 110 
PRD_002492 N9  H55  SING N N 111 
PRD_002492 C42 C43  SING N N 112 
PRD_002492 C42 C44  SING N N 113 
PRD_002492 C42 H56  SING N N 114 
PRD_002492 C43 O11  DOUB N N 115 
PRD_002492 C44 C45  SING N N 116 
PRD_002492 C44 H57  SING N N 117 
PRD_002492 C44 H58  SING N N 118 
PRD_002492 C45 C46  DOUB Y N 119 
PRD_002492 C45 C47  SING Y N 120 
PRD_002492 C46 N10  SING Y N 121 
PRD_002492 C46 H59  SING N N 122 
PRD_002492 C47 C48  DOUB Y N 123 
PRD_002492 C47 C49  SING Y N 124 
PRD_002492 N10 C48  SING Y N 125 
PRD_002492 N10 H60  SING N N 126 
PRD_002492 C48 C50  SING Y N 127 
PRD_002492 C49 C51  DOUB Y N 128 
PRD_002492 C49 H61  SING N N 129 
PRD_002492 C50 C52  DOUB Y N 130 
PRD_002492 C50 H62  SING N N 131 
PRD_002492 C51 C52  SING Y N 132 
PRD_002492 C51 H63  SING N N 133 
PRD_002492 C52 H64  SING N N 134 
PRD_002492 N11 C53  SING N N 135 
PRD_002492 N11 H65  SING N N 136 
PRD_002492 C53 C54  SING N N 137 
PRD_002492 C53 C55  SING N N 138 
PRD_002492 C53 H66  SING N N 139 
PRD_002492 C54 O12  DOUB N N 140 
PRD_002492 C55 H67  SING N N 141 
PRD_002492 C55 H68  SING N N 142 
PRD_002492 C55 H69  SING N N 143 
PRD_002492 C59 N12  SING N N 144 
PRD_002492 N12 C57  SING N N 145 
PRD_002492 O13 C56  DOUB N N 146 
PRD_002492 C57 C56  SING N N 147 
PRD_002492 C57 C58  SING N N 148 
PRD_002492 C58 O14  SING N N 149 
PRD_002492 C57 H70  SING N N 150 
PRD_002492 C58 H71  SING N N 151 
PRD_002492 C58 H72  SING N N 152 
PRD_002492 O14 H73  SING N N 153 
PRD_002492 C59 H74  SING N N 154 
PRD_002492 C59 H75  SING N N 155 
PRD_002492 C59 H76  SING N N 156 
PRD_002492 N13 C60  SING N N 157 
PRD_002492 N13 C64  SING N N 158 
PRD_002492 C60 C61  SING N N 159 
PRD_002492 C60 C62  SING N N 160 
PRD_002492 C60 H77  SING N N 161 
PRD_002492 C61 O15  DOUB N N 162 
PRD_002492 C62 C63  SING N N 163 
PRD_002492 C62 H78  SING N N 164 
PRD_002492 C62 H79  SING N N 165 
PRD_002492 C63 C64  SING N N 166 
PRD_002492 C63 H80  SING N N 167 
PRD_002492 C63 H81  SING N N 168 
PRD_002492 C64 H82  SING N N 169 
PRD_002492 C64 H83  SING N N 170 
PRD_002492 N14 C65  SING N N 171 
PRD_002492 N14 H84  SING N N 172 
PRD_002492 C65 C66  SING N N 173 
PRD_002492 C65 C67  SING N N 174 
PRD_002492 C65 H85  SING N N 175 
PRD_002492 C66 O16  DOUB N N 176 
PRD_002492 C67 C68  SING N N 177 
PRD_002492 C67 H86  SING N N 178 
PRD_002492 C67 H87  SING N N 179 
PRD_002492 C68 C69  DOUB Y N 180 
PRD_002492 C68 C70  SING Y N 181 
PRD_002492 C69 N15  SING Y N 182 
PRD_002492 C69 H88  SING N N 183 
PRD_002492 C70 C71  DOUB Y N 184 
PRD_002492 C70 C72  SING Y N 185 
PRD_002492 N15 C71  SING Y N 186 
PRD_002492 N15 H89  SING N N 187 
PRD_002492 C71 C73  SING Y N 188 
PRD_002492 C72 C74  DOUB Y N 189 
PRD_002492 C72 H90  SING N N 190 
PRD_002492 C73 C75  DOUB Y N 191 
PRD_002492 C73 H91  SING N N 192 
PRD_002492 C74 C75  SING Y N 193 
PRD_002492 C74 H92  SING N N 194 
PRD_002492 C75 H93  SING N N 195 
PRD_002492 N16 C76  SING N N 196 
PRD_002492 N16 H94  SING N N 197 
PRD_002492 C76 C77  SING N N 198 
PRD_002492 C76 C78  SING N N 199 
PRD_002492 C76 H95  SING N N 200 
PRD_002492 C77 O17  DOUB N N 201 
PRD_002492 C78 C79  SING N N 202 
PRD_002492 C78 H96  SING N N 203 
PRD_002492 C78 H97  SING N N 204 
PRD_002492 C79 C80  SING N N 205 
PRD_002492 C79 H98  SING N N 206 
PRD_002492 C79 H99  SING N N 207 
PRD_002492 C80 O18  DOUB N N 208 
PRD_002492 C80 O19  SING N N 209 
PRD_002492 O19 H100 SING N N 210 
PRD_002492 N17 C81  SING N N 211 
PRD_002492 N17 H101 SING N N 212 
PRD_002492 C81 C82  SING N N 213 
PRD_002492 C81 C83  SING N N 214 
PRD_002492 C81 H102 SING N N 215 
PRD_002492 C82 O20  DOUB N N 216 
PRD_002492 C83 C84  SING N N 217 
PRD_002492 C83 H103 SING N N 218 
PRD_002492 C83 H104 SING N N 219 
PRD_002492 C84 O21  DOUB N N 220 
PRD_002492 C84 O22  SING N N 221 
PRD_002492 O22 H105 SING N N 222 
PRD_002492 N18 C85  SING N N 223 
PRD_002492 N18 H106 SING N N 224 
PRD_002492 C85 C86  SING N N 225 
PRD_002492 C85 C87  SING N N 226 
PRD_002492 C85 H107 SING N N 227 
PRD_002492 C86 O23  DOUB N N 228 
PRD_002492 C86 O24  SING N N 229 
PRD_002492 C87 S1   SING N N 230 
PRD_002492 C87 H108 SING N N 231 
PRD_002492 C87 H109 SING N N 232 
PRD_002492 O24 H110 SING N N 233 
PRD_002492 C1  N1   SING N N 234 
PRD_002492 C2  S1   SING N N 235 
PRD_002492 C4  N2   SING N N 236 
PRD_002492 C13 N4   SING N N 237 
PRD_002492 C18 N5   SING N N 238 
PRD_002492 C23 N6   SING N N 239 
PRD_002492 C27 N7   SING N N 240 
PRD_002492 C32 N9   SING N N 241 
PRD_002492 C43 N11  SING N N 242 
PRD_002492 C54 N12  SING N N 243 
PRD_002492 C56 N13  SING N N 244 
PRD_002492 C61 N14  SING N N 245 
PRD_002492 C66 N16  SING N N 246 
PRD_002492 C77 N17  SING N N 247 
PRD_002492 C82 N18  SING N N 248 
# 
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_002492 SMILES           ACDLabs              12.01 "O=C1NC(Cc2c[NH]c3ccccc32)C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)NC(C)C(=O)N(C)C(CO)C(=O)N2CCCC2C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)NC(CCC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(O)C)C(=O)NC1C(C)C)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                             
PRD_002492 InChI            InChI                1.06  "InChI=1S/C87H110N18O24S/c1-42(2)71-82(123)99-62(34-49-38-91-56-20-13-10-17-53(49)56)79(120)96-60(32-47-36-89-54-18-11-8-15-51(47)54)76(117)92-44(5)85(126)104(7)66(39-106)86(127)105-30-14-21-65(105)81(122)98-61(33-48-37-90-55-19-12-9-16-52(48)55)78(119)95-58(27-29-69(111)112)74(115)97-63(35-70(113)114)80(121)100-64(87(128)129)40-130-41-68(110)93-59(31-46-22-24-50(108)25-23-46)77(118)94-57(26-28-67(88)109)75(116)101-72(43(3)4)83(124)103-73(45(6)107)84(125)102-71/h8-13,15-20,22-25,36-38,42-45,57-66,71-73,89-91,106-108H,14,21,26-35,39-41H2,1-7H3,(H2,88,109)(H,92,117)(H,93,110)(H,94,118)(H,95,119)(H,96,120)(H,97,115)(H,98,122)(H,99,123)(H,100,121)(H,101,116)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,128,129)/t44-,45+,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1" 
PRD_002492 InChIKey         InChI                1.06  YFCHDVBNYPHPMH-WNZMPMRPSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       
PRD_002492 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
PRD_002492 SMILES           CACTVS               3.385 "CC(C)[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)CSC[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH]5CCCN5C(=O)[CH](CO)N(C)C(=O)[CH](C)NC(=O)[CH](Cc6c[nH]c7ccccc67)NC(=O)[CH](Cc8c[nH]c9ccccc89)NC(=O)[CH](NC(=O)[CH](NC1=O)[CH](C)O)C(C)C)C(O)=O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                
PRD_002492 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)C(C)C)[C@@H](C)O)C(C)C)CCC(=O)N)Cc7ccc(cc7)O)C(=O)O)CC(=O)O)CCC(=O)O)Cc8c[nH]c9c8cccc9)CO)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_002492 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)C(C)C)C(C)O)C(C)C)CCC(=O)N)Cc7ccc(cc7)O)C(=O)O)CC(=O)O)CCC(=O)O)Cc8c[nH]c9c8cccc9)CO)C"                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PRD_002492 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,6R,9S,12R,18S,21R,24S,27S,30R,33S,36R,39R,42R,44R,47aS)-21-(3-amino-3-oxopropyl)-6-(2-carboxyethyl)-9-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-42-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-3,33,36-tris[(1H-indol-3-yl)methyl]-39,41-dimethyl-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-24,30-di(propan-2-yl)tetratetracontahydro-1H,15H-pyrrolo[2,1-o][1,4,7,10,13,16,19,22,25,28,31,34,37,40,43]thiatetradecaazacyclopentatetracontine-12-carboxylic acid"                                                  
PRD_002492 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{R},33~{R},36~{S},39~{S},42~{S},45~{S})-24-(3-azanyl-3-oxidanylidene-propyl)-3-(hydroxymethyl)-36-(2-hydroxy-2-oxoethyl)-39-(3-hydroxy-3-oxopropyl)-27-[(4-hydroxyphenyl)methyl]-9,12,42-tris(1~{H}-indol-3-ylmethyl)-4,6-dimethyl-18-[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,35,38,41,44-tetradecakis(oxidanylidene)-15,21-di(propan-2-yl)-31-thia-1,4,7,10,13,16,19,22,25,28,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-33-carboxylic acid" 
# 
