data_PRDCC_000561
# 
_chem_comp.id                                    PRD_000561 
_chem_comp.name                                  FR901277 
_chem_comp.formula                               "C47 H63 N9 O13" 
_chem_comp.formula_weight                        962.056 
_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_000561 C1  C1  C 0 1 N N N -18.094 17.332 41.126 -18.094 17.332 41.126 ALQ 1 CM   polymer 1 1 1   ? ? ? 
PRD_000561 C2  C2  C 0 1 N N N -16.745 18.030 41.207 -16.745 18.030 41.207 ALQ 1 CA   polymer 1 1 2   ? ? ? 
PRD_000561 C3  C3  C 0 1 N N N -15.917 17.422 42.359 -15.917 17.422 42.359 ALQ 1 CB   polymer 1 1 3   ? ? ? 
PRD_000561 C4  C4  C 0 1 N N N -15.955 17.856 39.911 -15.955 17.856 39.911 ALQ 1 C    polymer 1 1 4   ? ? ? 
PRD_000561 O1  O1  O 0 1 N N N -15.332 16.853 39.600 -15.332 16.853 39.600 ALQ 1 O    polymer 1 1 5   ? ? ? 
PRD_000561 C5  C5  C 0 1 N N N -13.710 19.751 38.466 -13.710 19.751 38.466 CIR 2 C    polymer 1 1 6   ? ? ? 
PRD_000561 O2  O2  O 0 1 N N N -13.767 20.905 38.873 -13.767 20.905 38.873 CIR 2 O    polymer 1 1 7   ? ? ? 
PRD_000561 C6  C6  C 0 1 N N S -15.022 19.016 37.997 -15.022 19.016 37.997 CIR 2 CA   polymer 1 1 8   ? ? ? 
PRD_000561 N1  N1  N 0 1 N N N -15.943 18.922 39.129 -15.943 18.922 39.129 CIR 2 N    polymer 1 1 9   ? ? ? 
PRD_000561 C7  C7  C 0 1 N N N -15.697 19.840 36.886 -15.697 19.840 36.886 CIR 2 C3   polymer 1 1 10  ? ? ? 
PRD_000561 C8  C8  C 0 1 N N N -14.739 20.422 35.835 -14.739 20.422 35.835 CIR 2 C4   polymer 1 1 11  ? ? ? 
PRD_000561 C9  C9  C 0 1 N N N -14.051 19.430 34.905 -14.051 19.430 34.905 CIR 2 C5   polymer 1 1 12  ? ? ? 
PRD_000561 N2  N2  N 0 1 N N N -12.869 20.028 34.268 -12.869 20.028 34.268 CIR 2 N6   polymer 1 1 13  ? ? ? 
PRD_000561 C10 C10 C 0 1 N N N -12.801 19.950 32.938 -12.801 19.950 32.938 CIR 2 C7   polymer 1 1 14  ? ? ? 
PRD_000561 O3  O3  O 0 1 N N N -13.673 19.503 32.209 -13.673 19.503 32.209 CIR 2 O7   polymer 1 1 15  ? ? ? 
PRD_000561 N3  N3  N 0 1 N N N -11.649 20.365 32.423 -11.649 20.365 32.423 CIR 2 N8   polymer 1 1 16  ? ? ? 
PRD_000561 N4  N4  N 0 1 N N N -12.549 19.053 38.362 -12.549 19.053 38.362 THR 3 N    polymer 1 1 17  ? ? ? 
PRD_000561 C11 C11 C 0 1 N N S -11.312 19.747 38.652 -11.312 19.747 38.652 THR 3 CA   polymer 1 1 18  ? ? ? 
PRD_000561 C12 C12 C 0 1 N N N -10.918 20.804 37.605 -10.918 20.804 37.605 THR 3 C    polymer 1 1 19  ? ? ? 
PRD_000561 O4  O4  O 0 1 N N N -11.256 20.711 36.432 -11.256 20.711 36.432 THR 3 O    polymer 1 1 20  ? ? ? 
PRD_000561 C13 C13 C 0 1 N N R -10.048 18.810 38.873 -10.048 18.810 38.873 THR 3 CB   polymer 1 1 21  ? ? ? 
PRD_000561 O5  O5  O 0 1 N N N -9.974  17.840 37.838 -9.974  17.840 37.838 THR 3 OG1  polymer 1 1 22  ? ? ? 
PRD_000561 C14 C14 C 0 1 N N N -10.170 18.163 40.214 -10.170 18.163 40.214 THR 3 CG2  polymer 1 1 23  ? ? ? 
PRD_000561 N5  N5  N 0 1 N N N -10.207 21.831 38.171 -10.207 21.831 38.171 DBU 4 N    polymer 1 1 24  ? ? ? 
PRD_000561 C15 C15 C 0 1 N N N -9.866  23.054 37.416 -9.866  23.054 37.416 DBU 4 CA   polymer 1 1 25  ? ? ? 
PRD_000561 C16 C16 C 0 1 N N N -10.416 24.257 37.724 -10.416 24.257 37.724 DBU 4 CB   polymer 1 1 26  ? ? ? 
PRD_000561 C17 C17 C 0 1 N N N -11.443 24.451 38.825 -11.443 24.451 38.825 DBU 4 CG   polymer 1 1 27  ? ? ? 
PRD_000561 C18 C18 C 0 1 N N N -8.900  22.955 36.282 -8.900  22.955 36.282 DBU 4 C    polymer 1 1 28  ? ? ? 
PRD_000561 O6  O6  O 0 1 N N N -8.683  23.949 35.593 -8.683  23.949 35.593 DBU 4 O    polymer 1 1 29  ? ? ? 
PRD_000561 N6  N6  N 0 1 N N N -8.297  21.805 36.085 -8.297  21.805 36.085 GLJ 5 N    polymer 1 1 30  ? ? ? 
PRD_000561 C19 C19 C 0 1 N N S -7.323  21.678 35.002 -7.323  21.678 35.002 GLJ 5 CA   polymer 1 1 31  ? ? ? 
PRD_000561 C20 C20 C 0 1 N N N -7.966  21.066 33.697 -7.966  21.066 33.697 GLJ 5 C    polymer 1 1 32  ? ? ? 
PRD_000561 O7  O7  O 0 1 N N N -9.165  21.229 33.420 -9.165  21.229 33.420 GLJ 5 O    polymer 1 1 33  ? ? ? 
PRD_000561 C21 C21 C 0 1 N N N -6.099  20.893 35.510 -6.099  20.893 35.510 GLJ 5 CB   polymer 1 1 34  ? ? ? 
PRD_000561 C22 C22 C 0 1 N N N -5.157  20.738 34.324 -5.157  20.738 34.324 GLJ 5 CG   polymer 1 1 35  ? ? ? 
PRD_000561 C23 C23 C 0 1 N N N -5.773  19.884 33.230 -5.773  19.884 33.230 GLJ 5 CD   polymer 1 1 36  ? ? ? 
PRD_000561 O8  O8  O 0 1 N N N -6.113  18.608 33.741 -6.113  18.608 33.741 GLJ 5 OE1  polymer 1 1 37  ? ? ? 
PRD_000561 N7  N7  N 0 1 N N N -7.120  20.358 32.847 -7.120  20.358 32.847 PHE 6 N    polymer 1 1 38  ? ? ? 
PRD_000561 C24 C24 C 0 1 N N S -7.637  19.996 31.518 -7.637  19.996 31.518 PHE 6 CA   polymer 1 1 39  ? ? ? 
PRD_000561 C25 C25 C 0 1 N N N -7.455  18.483 31.231 -7.455  18.483 31.231 PHE 6 C    polymer 1 1 40  ? ? ? 
PRD_000561 O9  O9  O 0 1 N N N -6.440  18.123 30.663 -6.440  18.123 30.663 PHE 6 O    polymer 1 1 41  ? ? ? 
PRD_000561 C26 C26 C 0 1 N N N -6.885  20.748 30.409 -6.885  20.748 30.409 PHE 6 CB   polymer 1 1 42  ? ? ? 
PRD_000561 C27 C27 C 0 1 Y N N -6.961  22.247 30.573 -6.961  22.247 30.573 PHE 6 CG   polymer 1 1 43  ? ? ? 
PRD_000561 C28 C28 C 0 1 Y N N -5.890  22.892 31.237 -5.890  22.892 31.237 PHE 6 CD1  polymer 1 1 44  ? ? ? 
PRD_000561 C29 C29 C 0 1 Y N N -8.111  22.926 30.088 -8.111  22.926 30.088 PHE 6 CD2  polymer 1 1 45  ? ? ? 
PRD_000561 C30 C30 C 0 1 Y N N -6.051  24.287 31.425 -6.051  24.287 31.425 PHE 6 CE1  polymer 1 1 46  ? ? ? 
PRD_000561 C31 C31 C 0 1 Y N N -8.230  24.318 30.289 -8.230  24.318 30.289 PHE 6 CE2  polymer 1 1 47  ? ? ? 
PRD_000561 C32 C32 C 0 1 Y N N -7.189  24.981 30.959 -7.189  24.981 30.959 PHE 6 CZ   polymer 1 1 48  ? ? ? 
PRD_000561 N8  N8  N 0 1 N N N -8.377  17.580 31.634 -8.377  17.580 31.634 TYJ 7 N    polymer 1 1 49  ? ? ? 
PRD_000561 C33 C33 C 0 1 N N S -9.589  17.950 32.371 -9.589  17.950 32.371 TYJ 7 CA   polymer 1 1 50  ? ? ? 
PRD_000561 C34 C34 C 0 1 N N N -9.885  17.354 33.736 -9.885  17.354 33.736 TYJ 7 C    polymer 1 1 51  ? ? ? 
PRD_000561 O10 O10 O 0 1 N N N -11.037 17.097 34.061 -11.037 17.097 34.061 TYJ 7 O    polymer 1 1 52  ? ? ? 
PRD_000561 C35 C35 C 0 1 N N N -8.199  16.122 31.436 -8.199  16.122 31.436 TYJ 7 CN   polymer 1 1 53  ? ? ? 
PRD_000561 C36 C36 C 0 1 N N N -10.804 17.762 31.484 -10.804 17.762 31.484 TYJ 7 CB7  polymer 1 1 54  ? ? ? 
PRD_000561 C37 C37 C 0 1 Y N N -10.939 18.935 30.578 -10.939 18.935 30.578 TYJ 7 CG5  polymer 1 1 55  ? ? ? 
PRD_000561 C38 C38 C 0 0 Y N N -11.384 20.160 31.104 -11.384 20.160 31.104 TYJ 7 CD12 polymer 1 1 56  ? ? ? 
PRD_000561 C39 C39 C 0 0 Y N N -10.568 18.783 29.236 -10.568 18.783 29.236 TYJ 7 CD21 polymer 1 1 57  ? ? ? 
PRD_000561 C40 C40 C 0 0 Y N N -11.494 21.265 30.276 -11.494 21.265 30.276 TYJ 7 CE11 polymer 1 1 58  ? ? ? 
PRD_000561 C41 C41 C 0 0 Y N N -10.679 19.899 28.437 -10.679 19.899 28.437 TYJ 7 CE21 polymer 1 1 59  ? ? ? 
PRD_000561 C42 C42 C 0 1 Y N N -11.118 21.126 28.949 -11.118 21.126 28.949 TYJ 7 CZ1  polymer 1 1 60  ? ? ? 
PRD_000561 O11 O11 O 0 1 N N N -10.320 19.771 27.119 -10.320 19.771 27.119 TYJ 7 OZ   polymer 1 1 61  ? ? ? 
PRD_000561 O12 O12 O 0 1 N N N -11.163 22.276 28.142 -11.163 22.276 28.142 TYJ 7 OH1  polymer 1 1 62  ? ? ? 
PRD_000561 N9  N9  N 0 1 N N N -8.772  17.240 34.501 -8.772  17.240 34.501 VAL 8 N    polymer 1 1 63  ? ? ? 
PRD_000561 C43 C43 C 0 1 N N S -8.869  16.849 35.917 -8.869  16.849 35.917 VAL 8 CA   polymer 1 1 64  ? ? ? 
PRD_000561 C44 C44 C 0 1 N N N -9.120  18.060 36.866 -9.120  18.060 36.866 VAL 8 C    polymer 1 1 65  ? ? ? 
PRD_000561 O13 O13 O 0 1 N N N -8.570  19.098 36.671 -8.570  19.098 36.671 VAL 8 O    polymer 1 1 66  ? ? ? 
PRD_000561 C45 C45 C 0 1 N N N -7.593  16.166 36.422 -7.593  16.166 36.422 VAL 8 CB   polymer 1 1 67  ? ? ? 
PRD_000561 C46 C46 C 0 1 N N N -7.920  15.149 37.523 -7.920  15.149 37.523 VAL 8 CG1  polymer 1 1 68  ? ? ? 
PRD_000561 C47 C47 C 0 1 N N N -6.817  15.549 35.283 -6.817  15.549 35.283 VAL 8 CG2  polymer 1 1 69  ? ? ? 
PRD_000561 H1  H1  H 0 1 N Y N -18.683 17.766 40.305 -18.683 17.766 40.305 ALQ 1 HM1  polymer 1 1 70  ? ? ? 
PRD_000561 H2  H2  H 0 1 N N N -17.941 16.259 40.940 -17.941 16.259 40.940 ALQ 1 HM2  polymer 1 1 71  ? ? ? 
PRD_000561 H3  H3  H 0 1 N N N -18.634 17.466 42.075 -18.634 17.466 42.075 ALQ 1 HM3  polymer 1 1 72  ? ? ? 
PRD_000561 H4  H4  H 0 1 N N N -16.898 19.102 41.399 -16.898 19.102 41.400 ALQ 1 HA   polymer 1 1 73  ? ? ? 
PRD_000561 H5  H5  H 0 1 N N N -14.942 17.927 42.417 -14.942 17.927 42.417 ALQ 1 HB1  polymer 1 1 74  ? ? ? 
PRD_000561 H6  H6  H 0 1 N N N -16.456 17.556 43.308 -16.456 17.556 43.308 ALQ 1 HB2  polymer 1 1 75  ? ? ? 
PRD_000561 H7  H7  H 0 1 N N N -15.763 16.349 42.173 -15.763 16.349 42.173 ALQ 1 HB3  polymer 1 1 76  ? ? ? 
PRD_000561 H8  H8  H 0 1 N N N -14.764 18.017 37.616 -14.764 18.017 37.616 CIR 2 HA   polymer 1 1 77  ? ? ? 
PRD_000561 H9  H9  H 0 0 N N N -16.574 19.676 39.315 -16.573 19.676 39.314 CIR 2 H    polymer 1 1 78  ? ? ? 
PRD_000561 H10 H10 H 0 1 N N N -16.417 19.189 36.368 -16.417 19.189 36.368 CIR 2 H31  polymer 1 1 79  ? ? ? 
PRD_000561 H11 H11 H 0 1 N N N -16.233 20.676 37.359 -16.233 20.676 37.359 CIR 2 H32  polymer 1 1 80  ? ? ? 
PRD_000561 H12 H12 H 0 1 N N N -15.316 21.119 35.209 -15.316 21.119 35.209 CIR 2 H41  polymer 1 1 81  ? ? ? 
PRD_000561 H13 H13 H 0 1 N N N -13.953 20.975 36.371 -13.953 20.975 36.371 CIR 2 H42  polymer 1 1 82  ? ? ? 
PRD_000561 H14 H14 H 0 1 N N N -13.738 18.551 35.487 -13.738 18.551 35.487 CIR 2 H51  polymer 1 1 83  ? ? ? 
PRD_000561 H15 H15 H 0 1 N N N -14.761 19.119 34.124 -14.761 19.119 34.124 CIR 2 H52  polymer 1 1 84  ? ? ? 
PRD_000561 H16 H16 H 0 1 N N N -12.151 20.471 34.805 -12.151 20.471 34.805 CIR 2 HN6  polymer 1 1 85  ? ? ? 
PRD_000561 H17 H17 H 0 0 N N N -10.978 20.827 33.003 -10.978 20.827 33.003 CIR 2 HN81 polymer 1 1 86  ? ? ? 
PRD_000561 H18 H18 H 0 1 N N N -12.549 18.090 38.093 -12.549 18.090 38.093 THR 3 H    polymer 1 1 87  ? ? ? 
PRD_000561 H19 H19 H 0 1 N N N -11.453 20.288 39.599 -11.453 20.288 39.599 THR 3 HA   polymer 1 1 88  ? ? ? 
PRD_000561 H20 H20 H 0 1 N N N -9.150  19.445 38.861 -9.150  19.445 38.861 THR 3 HB   polymer 1 1 89  ? ? ? 
PRD_000561 H21 H21 H 0 0 N N N -9.303  17.509 40.386 -9.303  17.509 40.386 THR 3 HG21 polymer 1 1 90  ? ? ? 
PRD_000561 H22 H22 H 0 0 N N N -10.205 18.939 40.993 -10.205 18.938 40.993 THR 3 HG22 polymer 1 1 91  ? ? ? 
PRD_000561 H23 H23 H 0 0 N N N -11.093 17.565 40.250 -11.093 17.565 40.250 THR 3 HG23 polymer 1 1 92  ? ? ? 
PRD_000561 H24 H24 H 0 1 N N N -9.911  21.750 39.123 -9.911  21.750 39.123 DBU 4 H    polymer 1 1 93  ? ? ? 
PRD_000561 H25 H25 H 0 1 N N N -10.106 25.121 37.155 -10.106 25.122 37.155 DBU 4 HB   polymer 1 1 94  ? ? ? 
PRD_000561 H26 H26 H 0 1 N N N -11.731 25.511 38.876 -11.731 25.511 38.876 DBU 4 HG1  polymer 1 1 95  ? ? ? 
PRD_000561 H27 H27 H 0 1 N N N -12.332 23.840 38.609 -12.332 23.840 38.609 DBU 4 HG2  polymer 1 1 96  ? ? ? 
PRD_000561 H28 H28 H 0 1 N N N -11.011 24.142 39.788 -11.011 24.142 39.788 DBU 4 HG3  polymer 1 1 97  ? ? ? 
PRD_000561 H29 H29 H 0 1 N N N -8.503  21.022 36.672 -8.503  21.022 36.672 GLJ 5 H    polymer 1 1 98  ? ? ? 
PRD_000561 H30 H30 H 0 1 N N N -6.973  22.687 34.738 -6.973  22.687 34.738 GLJ 5 HA   polymer 1 1 99  ? ? ? 
PRD_000561 H31 H31 H 0 1 N N N -5.602  21.448 36.319 -5.602  21.448 36.319 GLJ 5 HB2  polymer 1 1 100 ? ? ? 
PRD_000561 H32 H32 H 0 1 N N N -6.409  19.905 35.880 -6.409  19.904 35.880 GLJ 5 HB3  polymer 1 1 101 ? ? ? 
PRD_000561 H33 H33 H 0 1 N N N -4.931  21.734 33.915 -4.931  21.734 33.915 GLJ 5 HG2  polymer 1 1 102 ? ? ? 
PRD_000561 H34 H34 H 0 1 N N N -4.226  20.262 34.667 -4.226  20.262 34.667 GLJ 5 HG3  polymer 1 1 103 ? ? ? 
PRD_000561 H35 H35 H 0 1 N N N -5.105  19.823 32.358 -5.105  19.823 32.358 GLJ 5 HD2  polymer 1 1 104 ? ? ? 
PRD_000561 H36 H36 H 0 1 N N N -6.497  18.082 33.050 -6.497  18.082 33.050 GLJ 5 HE1  polymer 1 1 105 ? ? ? 
PRD_000561 H37 H37 H 0 1 N N N -8.707  20.242 31.454 -8.707  20.242 31.454 PHE 6 HA   polymer 1 1 106 ? ? ? 
PRD_000561 H38 H38 H 0 1 N N N -5.828  20.444 30.431 -5.828  20.444 30.431 PHE 6 HB2  polymer 1 1 107 ? ? ? 
PRD_000561 H39 H39 H 0 1 N N N -7.325  20.477 29.438 -7.325  20.477 29.438 PHE 6 HB3  polymer 1 1 108 ? ? ? 
PRD_000561 H40 H40 H 0 1 N N N -5.014  22.359 31.576 -5.014  22.359 31.576 PHE 6 HD1  polymer 1 1 109 ? ? ? 
PRD_000561 H41 H41 H 0 1 N N N -8.887  22.382 29.570 -8.887  22.382 29.570 PHE 6 HD2  polymer 1 1 110 ? ? ? 
PRD_000561 H42 H42 H 0 1 N N N -5.278  24.837 31.941 -5.278  24.837 31.941 PHE 6 HE1  polymer 1 1 111 ? ? ? 
PRD_000561 H43 H43 H 0 1 N N N -9.097  24.858 29.938 -9.097  24.858 29.938 PHE 6 HE2  polymer 1 1 112 ? ? ? 
PRD_000561 H44 H44 H 0 1 N N N -7.260  26.046 31.122 -7.260  26.046 31.122 PHE 6 HZ   polymer 1 1 113 ? ? ? 
PRD_000561 H45 H45 H 0 1 N N N -9.518  19.035 32.539 -9.518  19.035 32.539 TYJ 7 HA   polymer 1 1 114 ? ? ? 
PRD_000561 H46 H46 H 0 0 N N N -7.270  15.938 30.877 -7.269  15.938 30.877 TYJ 7 HCN1 polymer 1 1 115 ? ? ? 
PRD_000561 H47 H47 H 0 0 N N N -8.143  15.623 32.415 -8.143  15.623 32.415 TYJ 7 HCN2 polymer 1 1 116 ? ? ? 
PRD_000561 H48 H48 H 0 0 N N N -9.053  15.722 30.869 -9.053  15.722 30.869 TYJ 7 HCN3 polymer 1 1 117 ? ? ? 
PRD_000561 H49 H49 H 0 0 N N N -10.683 16.847 30.885 -10.684 16.847 30.885 TYJ 7 HB14 polymer 1 1 118 ? ? ? 
PRD_000561 H50 H50 H 0 0 N N N -11.705 17.675 32.109 -11.705 17.675 32.109 TYJ 7 HB26 polymer 1 1 119 ? ? ? 
PRD_000561 H51 H51 H 0 0 N N N -10.213 17.840 28.848 -10.213 17.840 28.848 TYJ 7 HD23 polymer 1 1 120 ? ? ? 
PRD_000561 H52 H52 H 0 0 N N N -11.862 22.208 30.653 -11.862 22.208 30.653 TYJ 7 HE12 polymer 1 1 121 ? ? ? 
PRD_000561 H53 H53 H 0 1 N N N -10.440 20.602 26.675 -10.440 20.603 26.676 TYJ 7 HOZ  polymer 1 1 122 ? ? ? 
PRD_000561 H54 H54 H 0 1 N N N -10.885 22.056 27.261 -10.885 22.056 27.261 TYJ 7 HO1  polymer 1 1 123 ? ? ? 
PRD_000561 H55 H55 H 0 1 N N N -7.875  17.424 34.099 -7.875  17.424 34.099 VAL 8 H    polymer 1 1 124 ? ? ? 
PRD_000561 H56 H56 H 0 1 N N N -9.706  16.146 36.038 -9.706  16.146 36.038 VAL 8 HA   polymer 1 1 125 ? ? ? 
PRD_000561 H57 H57 H 0 1 N N N -6.960  16.945 36.873 -6.960  16.945 36.873 VAL 8 HB   polymer 1 1 126 ? ? ? 
PRD_000561 H58 H58 H 0 0 N N N -6.991  14.672 37.870 -6.991  14.672 37.870 VAL 8 HG11 polymer 1 1 127 ? ? ? 
PRD_000561 H59 H59 H 0 0 N N N -8.404  15.664 38.366 -8.404  15.664 38.366 VAL 8 HG12 polymer 1 1 128 ? ? ? 
PRD_000561 H60 H60 H 0 0 N N N -8.599  14.382 37.123 -8.599  14.382 37.123 VAL 8 HG13 polymer 1 1 129 ? ? ? 
PRD_000561 H61 H61 H 0 0 N N N -5.909  15.068 35.675 -5.909  15.068 35.675 VAL 8 HG21 polymer 1 1 130 ? ? ? 
PRD_000561 H62 H62 H 0 0 N N N -7.442  14.797 34.779 -7.442  14.797 34.779 VAL 8 HG22 polymer 1 1 131 ? ? ? 
PRD_000561 H63 H63 H 0 0 N N N -6.535  16.333 34.565 -6.535  16.333 34.565 VAL 8 HG23 polymer 1 1 132 ? ? ? 
# 
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_000561 C1  C2  SING N N 1   
PRD_000561 C1  H1  SING N N 2   
PRD_000561 C1  H2  SING N N 3   
PRD_000561 C1  H3  SING N N 4   
PRD_000561 C2  C3  SING N N 5   
PRD_000561 C2  C4  SING N N 6   
PRD_000561 C2  H4  SING N N 7   
PRD_000561 C3  H5  SING N N 8   
PRD_000561 C3  H6  SING N N 9   
PRD_000561 C3  H7  SING N N 10  
PRD_000561 C4  O1  DOUB N N 11  
PRD_000561 C5  O2  DOUB N N 12  
PRD_000561 C5  C6  SING N N 13  
PRD_000561 C6  N1  SING N N 14  
PRD_000561 C6  C7  SING N N 15  
PRD_000561 C6  H8  SING N N 16  
PRD_000561 N1  H9  SING N N 17  
PRD_000561 C7  C8  SING N N 18  
PRD_000561 C7  H10 SING N N 19  
PRD_000561 C7  H11 SING N N 20  
PRD_000561 C8  C9  SING N N 21  
PRD_000561 C8  H12 SING N N 22  
PRD_000561 C8  H13 SING N N 23  
PRD_000561 C9  N2  SING N N 24  
PRD_000561 C9  H14 SING N N 25  
PRD_000561 C9  H15 SING N N 26  
PRD_000561 N2  C10 SING N N 27  
PRD_000561 N2  H16 SING N N 28  
PRD_000561 C10 O3  DOUB N N 29  
PRD_000561 C10 N3  SING N N 30  
PRD_000561 N3  H17 SING N N 31  
PRD_000561 N4  C11 SING N N 32  
PRD_000561 N4  H18 SING N N 33  
PRD_000561 C11 C12 SING N N 34  
PRD_000561 C11 C13 SING N N 35  
PRD_000561 C11 H19 SING N N 36  
PRD_000561 C12 O4  DOUB N N 37  
PRD_000561 C13 O5  SING N N 38  
PRD_000561 C13 C14 SING N N 39  
PRD_000561 C13 H20 SING N N 40  
PRD_000561 C14 H21 SING N N 41  
PRD_000561 C14 H22 SING N N 42  
PRD_000561 C14 H23 SING N N 43  
PRD_000561 N5  C15 SING N N 44  
PRD_000561 N5  H24 SING N N 45  
PRD_000561 C15 C16 DOUB N Z 46  
PRD_000561 C15 C18 SING N N 47  
PRD_000561 C16 C17 SING N N 48  
PRD_000561 C16 H25 SING N N 49  
PRD_000561 C17 H26 SING N N 50  
PRD_000561 C17 H27 SING N N 51  
PRD_000561 C17 H28 SING N N 52  
PRD_000561 C18 O6  DOUB N N 53  
PRD_000561 N6  C19 SING N N 54  
PRD_000561 N6  H29 SING N N 55  
PRD_000561 C19 C20 SING N N 56  
PRD_000561 C19 C21 SING N N 57  
PRD_000561 C19 H30 SING N N 58  
PRD_000561 C20 O7  DOUB N N 59  
PRD_000561 C21 C22 SING N N 60  
PRD_000561 C21 H31 SING N N 61  
PRD_000561 C21 H32 SING N N 62  
PRD_000561 C22 C23 SING N N 63  
PRD_000561 C22 H33 SING N N 64  
PRD_000561 C22 H34 SING N N 65  
PRD_000561 C23 O8  SING N N 66  
PRD_000561 C23 H35 SING N N 67  
PRD_000561 O8  H36 SING N N 68  
PRD_000561 N7  C24 SING N N 69  
PRD_000561 C24 C25 SING N N 70  
PRD_000561 C24 C26 SING N N 71  
PRD_000561 C24 H37 SING N N 72  
PRD_000561 C25 O9  DOUB N N 73  
PRD_000561 C26 C27 SING N N 74  
PRD_000561 C26 H38 SING N N 75  
PRD_000561 C26 H39 SING N N 76  
PRD_000561 C27 C28 DOUB Y N 77  
PRD_000561 C27 C29 SING Y N 78  
PRD_000561 C28 C30 SING Y N 79  
PRD_000561 C28 H40 SING N N 80  
PRD_000561 C29 C31 DOUB Y N 81  
PRD_000561 C29 H41 SING N N 82  
PRD_000561 C30 C32 DOUB Y N 83  
PRD_000561 C30 H42 SING N N 84  
PRD_000561 C31 C32 SING Y N 85  
PRD_000561 C31 H43 SING N N 86  
PRD_000561 C32 H44 SING N N 87  
PRD_000561 N8  C33 SING N N 88  
PRD_000561 N8  C35 SING N N 89  
PRD_000561 C33 C34 SING N N 90  
PRD_000561 C33 C36 SING N N 91  
PRD_000561 C33 H45 SING N N 92  
PRD_000561 C34 O10 DOUB N N 93  
PRD_000561 C35 H46 SING N N 94  
PRD_000561 C35 H47 SING N N 95  
PRD_000561 C35 H48 SING N N 96  
PRD_000561 C36 C37 SING N N 97  
PRD_000561 C36 H49 SING N N 98  
PRD_000561 C36 H50 SING N N 99  
PRD_000561 C37 C38 DOUB Y N 100 
PRD_000561 C37 C39 SING Y N 101 
PRD_000561 C38 C40 SING Y N 102 
PRD_000561 C39 C41 DOUB Y N 103 
PRD_000561 C39 H51 SING N N 104 
PRD_000561 C40 C42 DOUB Y N 105 
PRD_000561 C40 H52 SING N N 106 
PRD_000561 C41 C42 SING Y N 107 
PRD_000561 C41 O11 SING N N 108 
PRD_000561 C42 O12 SING N N 109 
PRD_000561 O11 H53 SING N N 110 
PRD_000561 O12 H54 SING N N 111 
PRD_000561 N9  C43 SING N N 112 
PRD_000561 N9  H55 SING N N 113 
PRD_000561 C43 C44 SING N N 114 
PRD_000561 C43 C45 SING N N 115 
PRD_000561 C43 H56 SING N N 116 
PRD_000561 C44 O13 DOUB N N 117 
PRD_000561 C45 C46 SING N N 118 
PRD_000561 C45 C47 SING N N 119 
PRD_000561 C45 H57 SING N N 120 
PRD_000561 C46 H58 SING N N 121 
PRD_000561 C46 H59 SING N N 122 
PRD_000561 C46 H60 SING N N 123 
PRD_000561 C47 H61 SING N N 124 
PRD_000561 C47 H62 SING N N 125 
PRD_000561 C47 H63 SING N N 126 
PRD_000561 C4  N1  SING N N 127 
PRD_000561 C5  N4  SING N N 128 
PRD_000561 C12 N5  SING N N 129 
PRD_000561 C18 N6  SING N N 130 
PRD_000561 C20 N7  SING N N 131 
PRD_000561 C25 N8  SING N N 132 
PRD_000561 C34 N9  SING N N 133 
PRD_000561 N3  C38 SING N N 134 
PRD_000561 O5  C44 SING N N 135 
PRD_000561 C23 N7  SING N N 136 
# 
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_000561 SMILES           ACDLabs              12.01 "O=C2NC(C(=O)OC(C)C3NC(=O)C(NC(=O)C(C)C)CCCNC(=O)Nc1cc(O)c(O)cc1CC2N(C(=O)C(N4C(=O)C(NC(=O)C(=C/C)/NC3=O)CCC4O)Cc5ccccc5)C)C(C)C"                                                                                                                                                                                                                                                                          
PRD_000561 InChI            InChI                1.03  "InChI=1S/C47H63N9O13/c1-8-28-40(61)51-30-16-17-36(59)56(44(30)65)33(19-26-13-10-9-11-14-26)45(66)55(7)32-20-27-21-34(57)35(58)22-31(27)52-47(68)48-18-12-15-29(50-39(60)24(4)5)41(62)54-38(43(64)49-28)25(6)69-46(67)37(23(2)3)53-42(32)63/h8-11,13-14,21-25,29-30,32-33,36-38,57-59H,12,15-20H2,1-7H3,(H,49,64)(H,50,60)(H,51,61)(H,53,63)(H,54,62)(H2,48,52,68)/t25-,29+,30+,32-,33?,36-,37+,38-/m1/s1" 
PRD_000561 InChIKey         InChI                1.03  MHMMGTGXNPFNAJ-JUOPGRSDSA-N                                                                                                                                                                                                                                                                                                                                                                                
PRD_000561 SMILES_CANONICAL CACTVS               3.370 "C\C=C1/NC(=O)[C@H]2NC(=O)[C@H](CCCNC(=O)Nc3cc(O)c(O)cc3C[C@H](N(C)C(=O)[C@H](Cc4ccccc4)[N@]5[C@H](O)CC[C@H](NC1=O)C5=O)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)NC(=O)C(C)C"                                                                                                                                                                                                                                     
PRD_000561 SMILES           CACTVS               3.370 "CC=C1NC(=O)[CH]2NC(=O)[CH](CCCNC(=O)Nc3cc(O)c(O)cc3C[CH](N(C)C(=O)[CH](Cc4ccccc4)[N]5[CH](O)CC[CH](NC1=O)C5=O)C(=O)N[CH](C(C)C)C(=O)O[CH]2C)NC(=O)C(C)C"                                                                                                                                                                                                                                                  
PRD_000561 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C\1/C(=O)N[C@H]2CCC(N(C2=O)[C@H](C(=O)N([C@H]3Cc4cc(c(cc4NC(=O)NCCC[C@@H](C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)Cc5ccccc5)O"                                                                                                                                                                                                                                        
PRD_000561 SMILES           "OpenEye OEToolkits" 1.7.6 "CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C3Cc4cc(c(cc4NC(=O)NCCCC(C(=O)NC(C(OC(=O)C(NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)Cc5ccccc5)O"                                                                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000561 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "N-[(1R,15S,18R,21Z,24R,27R,29R,34S,37S)-29-benzyl-21-ethylidene-5,6,27-trihydroxy-31,37-dimethyl-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1~24,28~.0~3,8~]octatriaconta-3,5,7-trien-15-yl]-2-methylpropanamide (non-preferred name)" 
# 
