data_PRDCC_002569
# 
_chem_comp.id                                    PRD_002569 
_chem_comp.name                                  "Rufomycin analog" 
_chem_comp.formula                               "C58 H87 Cl N9 O12" 
_chem_comp.formula_weight                        1137.817 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.pdbx_ordinal 
PRD_002569 C1  C1  C  0  1 N N N -27.293 -8.456  10.098 ? ? ? A1A5S 1 C1   polymer 1 1 N N N 1   
PRD_002569 C2  C2  C  0  1 N N N -27.745 -8.233  8.620  ? ? ? A1A5S 1 C2   polymer 1 1 N N N 2   
PRD_002569 C3  C3  C  0  1 N N N -29.015 -9.065  8.232  ? ? ? A1A5S 1 C3   polymer 1 1 N N N 3   
PRD_002569 C4  C4  C  0  1 N N S -28.040 -6.646  8.355  ? ? ? A1A5S 1 C4   polymer 1 1 N N N 4   
PRD_002569 C5  C5  C  0  1 N N N -28.386 -6.467  6.855  ? ? ? A1A5S 1 C5   polymer 1 1 N N N 5   
PRD_002569 C6  C6  C  0  1 Y N N -26.713 -9.256  6.360  ? ? ? A1A5S 1 CD1  polymer 1 1 N N N 6   
PRD_002569 C7  C7  C  0  1 Y N N -25.482 -9.227  5.655  ? ? ? A1A5S 1 CG   polymer 1 1 N N N 7   
PRD_002569 O1  O1  O  0  1 N N N -29.063 -6.190  9.194  ? ? ? A1A5S 1 O1   polymer 1 1 N N N 8   
PRD_002569 C8  C8  C  0  1 N N N -25.082 -9.898  4.294  ? ? ? A1A5S 1 CB   polymer 1 1 N N N 9   
PRD_002569 C9  C9  C  0  1 N N S -24.615 -11.389 4.509  ? ? ? A1A5S 1 CA   polymer 1 1 Y N N 10  
PRD_002569 O2  O2  O  0  1 N N N -26.838 -12.443 4.518  ? ? ? A1A5S 1 O    polymer 1 1 Y N Y 11  
PRD_002569 C10 C10 C  0  1 N N N -25.830 -12.276 5.201  ? ? ? A1A5S 1 C    polymer 1 1 Y N Y 12  
PRD_002569 C11 C11 C  0  1 Y N N -25.225 -7.968  7.637  ? ? ? A1A5S 1 CE2  polymer 1 1 N N N 13  
PRD_002569 C12 C12 C  0  1 Y N N -24.516 -8.433  6.479  ? ? ? A1A5S 1 CD2  polymer 1 1 N N N 14  
PRD_002569 C13 C13 C  0  1 Y N N -23.113 -8.042  6.291  ? ? ? A1A5S 1 CE3  polymer 1 1 N N N 15  
PRD_002569 C14 C14 C  0  1 Y N N -22.493 -7.242  7.258  ? ? ? A1A5S 1 CZ3  polymer 1 1 N N N 16  
PRD_002569 C15 C15 C  0  1 Y N N -23.212 -6.796  8.431  ? ? ? A1A5S 1 CH2  polymer 1 1 N N N 17  
PRD_002569 C16 C16 C  0  1 Y N N -24.547 -7.146  8.633  ? ? ? A1A5S 1 CZ2  polymer 1 1 N N N 18  
PRD_002569 N1  N1  N  0  1 Y N N -26.582 -8.484  7.591  ? ? ? A1A5S 1 NE1  polymer 1 1 N N N 19  
PRD_002569 N2  N2  N  0  1 N N N -24.211 -11.942 3.163  ? ? ? A1A5S 1 N    polymer 1 1 Y Y N 20  
PRD_002569 CL1 CL1 CL 0  0 N N N -28.105 -4.678  6.360  ? ? ? A1A5S 1 CL1  polymer 1 1 N N N 21  
PRD_002569 N3  N3  N  0  1 N N N -25.719 -12.785 6.554  ? ? ? MLE   2 N    polymer 1 1 Y Y N 22  
PRD_002569 C17 C17 C  0  1 N N N -26.847 -13.579 7.164  ? ? ? MLE   2 CN   polymer 1 1 N N N 23  
PRD_002569 C18 C18 C  0  1 N N S -24.488 -12.591 7.425  ? ? ? MLE   2 CA   polymer 1 1 Y N N 24  
PRD_002569 C19 C19 C  0  1 N N N -24.773 -11.839 8.833  ? ? ? MLE   2 CB   polymer 1 1 N N N 25  
PRD_002569 C20 C20 C  0  1 N N N -23.387 -11.464 9.547  ? ? ? MLE   2 CG   polymer 1 1 N N N 26  
PRD_002569 C21 C21 C  0  1 N N N -23.742 -10.418 10.650 ? ? ? MLE   2 CD1  polymer 1 1 N N N 27  
PRD_002569 C22 C22 C  0  1 N N N -22.279 -10.960 8.536  ? ? ? MLE   2 CD2  polymer 1 1 N N N 28  
PRD_002569 C23 C23 C  0  1 N N N -24.085 -14.130 7.751  ? ? ? MLE   2 C    polymer 1 1 Y N Y 29  
PRD_002569 O3  O3  O  0  1 N N N -24.139 -14.565 8.905  ? ? ? MLE   2 O    polymer 1 1 Y N Y 30  
PRD_002569 N4  N4  N  0  1 N N N -23.776 -14.985 6.668  ? ? ? NIY   3 N    polymer 1 1 Y Y N 31  
PRD_002569 C24 C24 C  0  1 N N S -23.513 -16.431 7.027  ? ? ? NIY   3 CA   polymer 1 1 Y N N 32  
PRD_002569 C25 C25 C  0  1 N N N -21.912 -16.726 6.761  ? ? ? NIY   3 C    polymer 1 1 Y N Y 33  
PRD_002569 O4  O4  O  0  1 N N N -21.201 -17.243 7.626  ? ? ? NIY   3 O    polymer 1 1 Y N Y 34  
PRD_002569 C26 C26 C  0  1 N N N -24.440 -17.238 6.013  ? ? ? NIY   3 CB   polymer 1 1 N N N 35  
PRD_002569 C27 C27 C  0  1 Y N N -23.836 -18.703 5.760  ? ? ? NIY   3 CG   polymer 1 1 N N N 36  
PRD_002569 C28 C28 C  0  1 Y N N -23.811 -19.650 6.851  ? ? ? NIY   3 CD1  polymer 1 1 N N N 37  
PRD_002569 C29 C29 C  0  1 Y N N -23.293 -19.120 4.517  ? ? ? NIY   3 CD2  polymer 1 1 N N N 38  
PRD_002569 C30 C30 C  0  1 Y N N -23.259 -20.987 6.687  ? ? ? NIY   3 CE1  polymer 1 1 N N N 39  
PRD_002569 C31 C31 C  0  1 Y N N -22.751 -20.425 4.322  ? ? ? NIY   3 CE2  polymer 1 1 N N N 40  
PRD_002569 C32 C32 C  0  1 Y N N -22.719 -21.375 5.387  ? ? ? NIY   3 CZ   polymer 1 1 N N N 41  
PRD_002569 O5  O5  O  0  1 N N N -22.204 -22.647 5.238  ? ? ? NIY   3 OH   polymer 1 1 N N N 42  
PRD_002569 N5  N5  N  1  1 N N N -23.228 -21.989 7.838  ? ? ? NIY   3 NN   polymer 1 1 N N N 43  
PRD_002569 O6  O6  O  -1 1 N N N -22.754 -23.173 7.715  ? ? ? NIY   3 O1   polymer 1 1 N N N 44  
PRD_002569 O7  O7  O  0  1 N N N -23.721 -21.545 9.051  ? ? ? NIY   3 O2   polymer 1 1 N N N 45  
PRD_002569 N6  N6  N  0  1 N N N -21.413 -16.314 5.506  ? ? ? ALA   4 N    polymer 1 1 Y Y N 46  
PRD_002569 C33 C33 C  0  1 N N S -19.964 -16.609 5.164  ? ? ? ALA   4 CA   polymer 1 1 Y N N 47  
PRD_002569 C34 C34 C  0  1 N N N -19.572 -15.645 3.887  ? ? ? ALA   4 C    polymer 1 1 Y N Y 48  
PRD_002569 O8  O8  O  0  1 N N N -20.466 -15.201 3.162  ? ? ? ALA   4 O    polymer 1 1 Y N Y 49  
PRD_002569 C35 C35 C  0  1 N N N -19.890 -18.066 4.660  ? ? ? ALA   4 CB   polymer 1 1 N N N 50  
PRD_002569 O9  O9  O  0  1 N N N -19.840 -14.459 -0.565 ? ? ? A1A5T 5 O2   polymer 1 1 N N N 51  
PRD_002569 C36 C36 C  0  1 N N N -18.311 -13.127 2.432  ? ? ? A1A5T 5 C    polymer 1 1 Y N Y 52  
PRD_002569 C37 C37 C  0  1 N N S -17.622 -14.536 2.559  ? ? ? A1A5T 5 CA   polymer 1 1 Y N N 53  
PRD_002569 C38 C38 C  0  1 N N N -16.190 -14.006 0.038  ? ? ? A1A5T 5 CD1  polymer 1 1 N N N 54  
PRD_002569 C39 C39 C  0  1 N N N -18.682 -13.663 -0.173 ? ? ? A1A5T 5 CD2  polymer 1 1 N N N 55  
PRD_002569 C40 C40 C  0  1 N N N -17.841 -15.451 1.317  ? ? ? A1A5T 5 CB   polymer 1 1 N N N 56  
PRD_002569 C41 C41 C  0  1 N N S -17.566 -14.711 -0.025 ? ? ? A1A5T 5 CG   polymer 1 1 N N N 57  
PRD_002569 C42 C42 C  0  1 N N N -19.971 -15.147 -1.811 ? ? ? A1A5T 5 C28  polymer 1 1 N N N 58  
PRD_002569 C43 C43 C  0  1 N N N -21.469 -15.248 -2.328 ? ? ? A1A5T 5 C29  polymer 1 1 N N N 59  
PRD_002569 C44 C44 C  0  1 N N N -22.107 -13.822 -2.443 ? ? ? A1A5T 5 C30  polymer 1 1 N N N 60  
PRD_002569 C45 C45 C  0  1 N N N -21.227 -12.809 -3.238 ? ? ? A1A5T 5 C31  polymer 1 1 N N N 61  
PRD_002569 C46 C46 C  0  1 N N N -17.128 -15.984 4.689  ? ? ? A1A5T 5 C40  polymer 1 1 N N N 62  
PRD_002569 N7  N7  N  0  1 N N N -18.140 -15.360 3.732  ? ? ? A1A5T 5 N    polymer 1 1 Y Y N 63  
PRD_002569 O10 O10 O  0  1 N N N -19.021 -12.799 3.395  ? ? ? A1A5T 5 OXT  polymer 1 1 Y N Y 64  
PRD_002569 N8  N8  N  0  1 N N N -19.106 -13.017 1.126  ? ? ? LEU   6 N    polymer 1 1 Y Y N 65  
PRD_002569 C47 C47 C  0  1 N N S -19.715 -11.676 0.959  ? ? ? LEU   6 CA   polymer 1 1 Y N N 66  
PRD_002569 C48 C48 C  0  1 N N N -21.258 -12.091 0.937  ? ? ? LEU   6 C    polymer 1 1 Y N Y 67  
PRD_002569 O11 O11 O  0  1 N N N -22.057 -11.411 0.275  ? ? ? LEU   6 O    polymer 1 1 Y N Y 68  
PRD_002569 C49 C49 C  0  1 N N N -19.104 -10.852 -0.248 ? ? ? LEU   6 CB   polymer 1 1 N N N 69  
PRD_002569 C50 C50 C  0  1 N N N -17.753 -10.230 -0.094 ? ? ? LEU   6 CG   polymer 1 1 N N N 70  
PRD_002569 C51 C51 C  0  1 N N N -17.209 -9.579  -1.426 ? ? ? LEU   6 CD1  polymer 1 1 N N N 71  
PRD_002569 C52 C52 C  0  1 N N N -17.884 -9.264  1.100  ? ? ? LEU   6 CD2  polymer 1 1 N N N 72  
PRD_002569 N9  N9  N  0  1 N N N -21.658 -13.233 1.672  ? ? ? NLE   7 N    polymer 1 1 Y Y N 73  
PRD_002569 C53 C53 C  0  1 N N S -23.110 -13.633 1.664  ? ? ? NLE   7 CA   polymer 1 1 Y N N 74  
PRD_002569 C54 C54 C  0  1 N N N -23.575 -13.076 3.129  ? ? ? NLE   7 C    polymer 1 1 Y N Y 75  
PRD_002569 O12 O12 O  0  1 N N N -23.296 -13.697 4.164  ? ? ? NLE   7 O    polymer 1 1 Y N Y 76  
PRD_002569 C55 C55 C  0  1 N N N -23.330 -15.221 1.457  ? ? ? NLE   7 CB   polymer 1 1 N N N 77  
PRD_002569 C56 C56 C  0  1 N N N -24.882 -15.579 1.563  ? ? ? NLE   7 CG   polymer 1 1 N N N 78  
PRD_002569 C57 C57 C  0  1 N N N -25.271 -16.194 2.663  ? ? ? NLE   7 CD   polymer 1 1 N N N 79  
PRD_002569 C58 C58 C  0  1 N N N -25.797 -17.652 2.454  ? ? ? NLE   7 CE   polymer 1 1 N N N 80  
PRD_002569 H1  H1  H  0  1 N N N -28.141 -8.268  10.774 ? ? ? A1A5S 1 H13  polymer 1 1 N N N 81  
PRD_002569 H2  H2  H  0  1 N N N -26.948 -9.493  10.223 ? ? ? A1A5S 1 H11  polymer 1 1 N N N 82  
PRD_002569 H3  H3  H  0  1 N N N -26.472 -7.764  10.339 ? ? ? A1A5S 1 H12  polymer 1 1 N N N 83  
PRD_002569 H4  H4  H  0  1 N N N -29.816 -8.875  8.962  ? ? ? A1A5S 1 H32  polymer 1 1 N N N 84  
PRD_002569 H5  H5  H  0  1 N N N -29.356 -8.767  7.229  ? ? ? A1A5S 1 H31  polymer 1 1 N N N 85  
PRD_002569 H6  H6  H  0  1 N N N -28.766 -10.136 8.231  ? ? ? A1A5S 1 H33  polymer 1 1 N N N 86  
PRD_002569 H7  H7  H  0  1 N N N -27.106 -6.102  8.560  ? ? ? A1A5S 1 H41  polymer 1 1 N N N 87  
PRD_002569 H8  H8  H  0  1 N N N -29.440 -6.733  6.688  ? ? ? A1A5S 1 H52  polymer 1 1 N N N 88  
PRD_002569 H9  H9  H  0  1 N N N -27.742 -7.121  6.249  ? ? ? A1A5S 1 H51  polymer 1 1 N N N 89  
PRD_002569 H10 H10 H  0  1 N N N -27.606 -9.768  6.036  ? ? ? A1A5S 1 HD1  polymer 1 1 N N N 90  
PRD_002569 H11 H11 H  0  1 N N N -28.810 -6.318  10.101 ? ? ? A1A5S 1 H14  polymer 1 1 N N N 91  
PRD_002569 H12 H12 H  0  1 N N N -24.259 -9.326  3.840  ? ? ? A1A5S 1 HB3  polymer 1 1 N N N 92  
PRD_002569 H13 H13 H  0  1 N N N -25.951 -9.888  3.620  ? ? ? A1A5S 1 HB2  polymer 1 1 N N N 93  
PRD_002569 H14 H14 H  0  1 N N N -23.753 -11.400 5.193  ? ? ? A1A5S 1 HA   polymer 1 1 Y N N 94  
PRD_002569 H15 H15 H  0  1 N N N -22.567 -8.367  5.418  ? ? ? A1A5S 1 HE3  polymer 1 1 N N N 95  
PRD_002569 H16 H16 H  0  1 N N N -21.461 -6.953  7.126  ? ? ? A1A5S 1 HZ3  polymer 1 1 N N N 96  
PRD_002569 H17 H17 H  0  1 N N N -22.707 -6.182  9.162  ? ? ? A1A5S 1 HH2  polymer 1 1 N N N 97  
PRD_002569 H18 H18 H  0  1 N N N -25.073 -6.812  9.516  ? ? ? A1A5S 1 HZ2  polymer 1 1 N N N 98  
PRD_002569 H19 H19 H  0  1 N N N -24.427 -11.450 2.320  ? ? ? A1A5S 1 H2   polymer 1 1 Y Y N 99  
PRD_002569 H20 H20 H  0  1 N N N -27.676 -13.651 6.445  ? ? ? MLE   2 HN1  polymer 1 1 N N N 100 
PRD_002569 H21 H21 H  0  1 N N N -26.490 -14.589 7.414  ? ? ? MLE   2 HN2  polymer 1 1 N N N 101 
PRD_002569 H22 H22 H  0  1 N N N -27.197 -13.077 8.078  ? ? ? MLE   2 HN3  polymer 1 1 N N N 102 
PRD_002569 H23 H23 H  0  1 N N N -23.675 -12.090 6.879  ? ? ? MLE   2 HA   polymer 1 1 Y N N 103 
PRD_002569 H24 H24 H  0  1 N N N -25.346 -10.918 8.645  ? ? ? MLE   2 HB2  polymer 1 1 N N N 104 
PRD_002569 H25 H25 H  0  1 N N N -25.354 -12.503 9.490  ? ? ? MLE   2 HB3  polymer 1 1 N N N 105 
PRD_002569 H26 H26 H  0  1 N N N -23.009 -12.371 10.041 ? ? ? MLE   2 HG   polymer 1 1 N N N 106 
PRD_002569 H27 H27 H  0  0 N N N -22.826 -10.119 11.181 ? ? ? MLE   2 HD11 polymer 1 1 N N N 107 
PRD_002569 H28 H28 H  0  0 N N N -24.201 -9.534  10.183 ? ? ? MLE   2 HD12 polymer 1 1 N N N 108 
PRD_002569 H29 H29 H  0  0 N N N -24.450 -10.865 11.364 ? ? ? MLE   2 HD13 polymer 1 1 N N N 109 
PRD_002569 H30 H30 H  0  0 N N N -21.359 -10.721 9.088  ? ? ? MLE   2 HD21 polymer 1 1 N N N 110 
PRD_002569 H31 H31 H  0  0 N N N -22.070 -11.748 7.798  ? ? ? MLE   2 HD22 polymer 1 1 N N N 111 
PRD_002569 H32 H32 H  0  0 N N N -22.639 -10.059 8.017  ? ? ? MLE   2 HD23 polymer 1 1 N N N 112 
PRD_002569 H33 H33 H  0  1 N N N -23.734 -14.655 5.725  ? ? ? NIY   3 H    polymer 1 1 Y Y N 113 
PRD_002569 H34 H34 H  0  1 N N N -23.776 -16.657 8.071  ? ? ? NIY   3 HA   polymer 1 1 Y N N 114 
PRD_002569 H35 H35 H  0  1 N N N -25.450 -17.330 6.437  ? ? ? NIY   3 HB2  polymer 1 1 N N N 115 
PRD_002569 H36 H36 H  0  1 N N N -24.491 -16.696 5.057  ? ? ? NIY   3 HB3  polymer 1 1 N N N 116 
PRD_002569 H37 H37 H  0  1 N N N -24.210 -19.358 7.811  ? ? ? NIY   3 HD1  polymer 1 1 N N N 117 
PRD_002569 H38 H38 H  0  1 N N N -23.290 -18.425 3.690  ? ? ? NIY   3 HD2  polymer 1 1 N N N 118 
PRD_002569 H39 H39 H  0  1 N N N -22.358 -20.698 3.354  ? ? ? NIY   3 HE2  polymer 1 1 N N N 119 
PRD_002569 H40 H40 H  0  1 N N N -22.277 -23.117 6.060  ? ? ? NIY   3 HH   polymer 1 1 N N N 120 
PRD_002569 H41 H41 H  0  1 N N N -22.002 -15.836 4.855  ? ? ? ALA   4 H    polymer 1 1 Y Y N 121 
PRD_002569 H42 H42 H  0  1 N N N -19.286 -16.428 6.011  ? ? ? ALA   4 HA   polymer 1 1 Y N N 122 
PRD_002569 H43 H43 H  0  1 N N N -18.850 -18.313 4.402  ? ? ? ALA   4 HB1  polymer 1 1 N N N 123 
PRD_002569 H44 H44 H  0  1 N N N -20.244 -18.745 5.449  ? ? ? ALA   4 HB2  polymer 1 1 N N N 124 
PRD_002569 H45 H45 H  0  1 N N N -20.525 -18.178 3.768  ? ? ? ALA   4 HB3  polymer 1 1 N N N 125 
PRD_002569 H46 H46 H  0  0 N N N -16.541 -14.378 2.688  ? ? ? A1A5T 5 HA   polymer 1 1 Y N N 126 
PRD_002569 H47 H47 H  0  0 N N N -15.396 -14.759 0.144  ? ? ? A1A5T 5 HD11 polymer 1 1 N N N 127 
PRD_002569 H48 H48 H  0  0 N N N -16.029 -13.432 -0.887 ? ? ? A1A5T 5 HD12 polymer 1 1 N N N 128 
PRD_002569 H49 H49 H  0  0 N N N -16.166 -13.324 0.901  ? ? ? A1A5T 5 HD13 polymer 1 1 N N N 129 
PRD_002569 H50 H50 H  0  0 N N N -18.419 -12.910 -0.930 ? ? ? A1A5T 5 HD22 polymer 1 1 N N N 130 
PRD_002569 H51 H51 H  0  0 N N N -18.882 -15.805 1.318  ? ? ? A1A5T 5 HB2  polymer 1 1 N N N 131 
PRD_002569 H52 H52 H  0  0 N N N -17.161 -16.313 1.389  ? ? ? A1A5T 5 HB3  polymer 1 1 N N N 132 
PRD_002569 H53 H53 H  0  0 N N N -17.593 -15.422 -0.863 ? ? ? A1A5T 5 HG   polymer 1 1 N N N 133 
PRD_002569 H54 H54 H  0  0 N N N -19.576 -16.166 -1.689 ? ? ? A1A5T 5 H281 polymer 1 1 N N N 134 
PRD_002569 H55 H55 H  0  0 N N N -19.378 -14.612 -2.568 ? ? ? A1A5T 5 H282 polymer 1 1 N N N 135 
PRD_002569 H56 H56 H  0  0 N N N -22.057 -15.851 -1.621 ? ? ? A1A5T 5 H292 polymer 1 1 N N N 136 
PRD_002569 H57 H57 H  0  0 N N N -21.479 -15.730 -3.317 ? ? ? A1A5T 5 H291 polymer 1 1 N N N 137 
PRD_002569 H58 H58 H  0  0 N N N -22.262 -13.427 -1.428 ? ? ? A1A5T 5 H301 polymer 1 1 N N N 138 
PRD_002569 H59 H59 H  0  0 N N N -23.077 -13.915 -2.953 ? ? ? A1A5T 5 H302 polymer 1 1 N N N 139 
PRD_002569 H60 H60 H  0  0 N N N -21.735 -11.834 -3.278 ? ? ? A1A5T 5 H312 polymer 1 1 N N N 140 
PRD_002569 H61 H61 H  0  0 N N N -20.255 -12.696 -2.736 ? ? ? A1A5T 5 H311 polymer 1 1 N N N 141 
PRD_002569 H62 H62 H  0  0 N N N -21.070 -13.183 -4.260 ? ? ? A1A5T 5 H313 polymer 1 1 N N N 142 
PRD_002569 H63 H63 H  0  0 N N N -17.661 -16.542 5.473  ? ? ? A1A5T 5 H401 polymer 1 1 N N N 143 
PRD_002569 H64 H64 H  0  0 N N N -16.472 -16.670 4.132  ? ? ? A1A5T 5 H403 polymer 1 1 N N N 144 
PRD_002569 H65 H65 H  0  0 N N N -16.522 -15.191 5.150  ? ? ? A1A5T 5 H402 polymer 1 1 N N N 145 
PRD_002569 H66 H66 H  0  1 N N N -19.660 -13.481 3.564  ? ? ? A1A5T 5 HXT  polymer 1 1 Y N Y 146 
PRD_002569 H67 H67 H  0  1 N N N -19.545 -11.094 1.877  ? ? ? LEU   6 HA   polymer 1 1 Y N N 147 
PRD_002569 H68 H68 H  0  1 N N N -19.048 -11.534 -1.108 ? ? ? LEU   6 HB2  polymer 1 1 N N N 148 
PRD_002569 H69 H69 H  0  1 N N N -19.809 -10.037 -0.471 ? ? ? LEU   6 HB3  polymer 1 1 N N N 149 
PRD_002569 H70 H70 H  0  1 N N N -17.043 -11.020 0.194  ? ? ? LEU   6 HG   polymer 1 1 N N N 150 
PRD_002569 H71 H71 H  0  0 N N N -16.216 -9.143  -1.243 ? ? ? LEU   6 HD11 polymer 1 1 N N N 151 
PRD_002569 H72 H72 H  0  0 N N N -17.132 -10.350 -2.207 ? ? ? LEU   6 HD12 polymer 1 1 N N N 152 
PRD_002569 H73 H73 H  0  0 N N N -17.901 -8.790  -1.757 ? ? ? LEU   6 HD13 polymer 1 1 N N N 153 
PRD_002569 H74 H74 H  0  0 N N N -16.920 -8.764  1.276  ? ? ? LEU   6 HD21 polymer 1 1 N N N 154 
PRD_002569 H75 H75 H  0  0 N N N -18.653 -8.509  0.878  ? ? ? LEU   6 HD22 polymer 1 1 N N N 155 
PRD_002569 H76 H76 H  0  0 N N N -18.174 -9.829  1.999  ? ? ? LEU   6 HD23 polymer 1 1 N N N 156 
PRD_002569 H77 H77 H  0  1 N N N -20.988 -13.765 2.189  ? ? ? NLE   7 H    polymer 1 1 Y Y N 157 
PRD_002569 H78 H78 H  0  1 N N N -23.659 -13.087 0.882  ? ? ? NLE   7 HA   polymer 1 1 Y N N 158 
PRD_002569 H79 H79 H  0  1 N N N -22.955 -15.514 0.465  ? ? ? NLE   7 HB2  polymer 1 1 N N N 159 
PRD_002569 H80 H80 H  0  1 N N N -22.776 -15.769 2.234  ? ? ? NLE   7 HB3  polymer 1 1 N N N 160 
PRD_002569 H81 H81 H  0  1 N N N -25.448 -14.639 1.487  ? ? ? NLE   7 HG2  polymer 1 1 N N N 161 
PRD_002569 H82 H82 H  0  1 N N N -25.134 -16.228 0.711  ? ? ? NLE   7 HG3  polymer 1 1 N N N 162 
PRD_002569 H83 H83 H  0  1 N N N -24.413 -16.235 3.352  ? ? ? NLE   7 HD2  polymer 1 1 N N N 163 
PRD_002569 H84 H84 H  0  1 N N N -26.078 -15.601 3.119  ? ? ? NLE   7 HD3  polymer 1 1 N N N 164 
PRD_002569 H85 H85 H  0  1 N N N -26.095 -18.077 3.424  ? ? ? NLE   7 HE1  polymer 1 1 N N N 165 
PRD_002569 H86 H86 H  0  1 N N N -26.666 -17.635 1.779  ? ? ? NLE   7 HE2  polymer 1 1 N N N 166 
PRD_002569 H87 H87 H  0  1 N N N -25.001 -18.269 2.012  ? ? ? NLE   7 HE3  polymer 1 1 N N N 167 
# 
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_002569 N2  C9  SING N N 1   
PRD_002569 C8  C9  SING N N 2   
PRD_002569 C8  C7  SING N N 3   
PRD_002569 C9  C10 SING N N 4   
PRD_002569 O2  C10 DOUB N N 5   
PRD_002569 C7  C6  DOUB Y N 6   
PRD_002569 C7  C12 SING Y N 7   
PRD_002569 C13 C12 DOUB Y N 8   
PRD_002569 C13 C14 SING Y N 9   
PRD_002569 CL1 C5  SING N N 10  
PRD_002569 C6  N1  SING Y N 11  
PRD_002569 C12 C11 SING Y N 12  
PRD_002569 C5  C4  SING N N 13  
PRD_002569 C14 C15 DOUB Y N 14  
PRD_002569 N1  C11 SING Y N 15  
PRD_002569 N1  C2  SING N N 16  
PRD_002569 C11 C16 DOUB Y N 17  
PRD_002569 C3  C2  SING N N 18  
PRD_002569 C4  C2  SING N N 19  
PRD_002569 C4  O1  SING N N 20  
PRD_002569 C15 C16 SING Y N 21  
PRD_002569 C2  C1  SING N N 22  
PRD_002569 C1  H1  SING N N 23  
PRD_002569 C1  H2  SING N N 24  
PRD_002569 C1  H3  SING N N 25  
PRD_002569 C3  H4  SING N N 26  
PRD_002569 C3  H5  SING N N 27  
PRD_002569 C3  H6  SING N N 28  
PRD_002569 C4  H7  SING N N 29  
PRD_002569 C5  H8  SING N N 30  
PRD_002569 C5  H9  SING N N 31  
PRD_002569 C6  H10 SING N N 32  
PRD_002569 O1  H11 SING N N 33  
PRD_002569 C8  H12 SING N N 34  
PRD_002569 C8  H13 SING N N 35  
PRD_002569 C9  H14 SING N N 36  
PRD_002569 C13 H15 SING N N 37  
PRD_002569 C14 H16 SING N N 38  
PRD_002569 C15 H17 SING N N 39  
PRD_002569 C16 H18 SING N N 40  
PRD_002569 N2  H19 SING N N 41  
PRD_002569 N3  C17 SING N N 42  
PRD_002569 N3  C18 SING N N 43  
PRD_002569 C17 H20 SING N N 44  
PRD_002569 C17 H21 SING N N 45  
PRD_002569 C17 H22 SING N N 46  
PRD_002569 C18 C19 SING N N 47  
PRD_002569 C18 C23 SING N N 48  
PRD_002569 C18 H23 SING N N 49  
PRD_002569 C19 C20 SING N N 50  
PRD_002569 C19 H24 SING N N 51  
PRD_002569 C19 H25 SING N N 52  
PRD_002569 C20 C21 SING N N 53  
PRD_002569 C20 C22 SING N N 54  
PRD_002569 C20 H26 SING N N 55  
PRD_002569 C21 H27 SING N N 56  
PRD_002569 C21 H28 SING N N 57  
PRD_002569 C21 H29 SING N N 58  
PRD_002569 C22 H30 SING N N 59  
PRD_002569 C22 H31 SING N N 60  
PRD_002569 C22 H32 SING N N 61  
PRD_002569 C23 O3  DOUB N N 62  
PRD_002569 N4  C24 SING N N 63  
PRD_002569 N4  H33 SING N N 64  
PRD_002569 C24 C25 SING N N 65  
PRD_002569 C24 C26 SING N N 66  
PRD_002569 C24 H34 SING N N 67  
PRD_002569 C25 O4  DOUB N N 68  
PRD_002569 C26 C27 SING N N 69  
PRD_002569 C26 H35 SING N N 70  
PRD_002569 C26 H36 SING N N 71  
PRD_002569 C27 C28 DOUB Y N 72  
PRD_002569 C27 C29 SING Y N 73  
PRD_002569 C28 C30 SING Y N 74  
PRD_002569 C28 H37 SING N N 75  
PRD_002569 C29 C31 DOUB Y N 76  
PRD_002569 C29 H38 SING N N 77  
PRD_002569 C30 C32 DOUB Y N 78  
PRD_002569 C30 N5  SING N N 79  
PRD_002569 C31 C32 SING Y N 80  
PRD_002569 C31 H39 SING N N 81  
PRD_002569 C32 O5  SING N N 82  
PRD_002569 O5  H40 SING N N 83  
PRD_002569 N5  O6  SING N N 84  
PRD_002569 N5  O7  DOUB N N 85  
PRD_002569 N6  C33 SING N N 86  
PRD_002569 N6  H41 SING N N 87  
PRD_002569 C33 C34 SING N N 88  
PRD_002569 C33 C35 SING N N 89  
PRD_002569 C33 H42 SING N N 90  
PRD_002569 C34 O8  DOUB N N 91  
PRD_002569 C35 H43 SING N N 92  
PRD_002569 C35 H44 SING N N 93  
PRD_002569 C35 H45 SING N N 94  
PRD_002569 C45 C44 SING N N 95  
PRD_002569 C43 C44 SING N N 96  
PRD_002569 C43 C42 SING N N 97  
PRD_002569 C42 O9  SING N N 98  
PRD_002569 O9  C39 SING N N 99  
PRD_002569 C39 C41 SING N N 100 
PRD_002569 C38 C41 SING N N 101 
PRD_002569 C41 C40 SING N N 102 
PRD_002569 C40 C37 SING N N 103 
PRD_002569 C36 C37 SING N N 104 
PRD_002569 C37 N7  SING N N 105 
PRD_002569 N7  C46 SING N N 106 
PRD_002569 C37 H46 SING N N 107 
PRD_002569 C38 H47 SING N N 108 
PRD_002569 C38 H48 SING N N 109 
PRD_002569 C38 H49 SING N N 110 
PRD_002569 C39 H50 SING N N 111 
PRD_002569 C40 H51 SING N N 112 
PRD_002569 C40 H52 SING N N 113 
PRD_002569 C41 H53 SING N N 114 
PRD_002569 C42 H54 SING N N 115 
PRD_002569 C42 H55 SING N N 116 
PRD_002569 C43 H56 SING N N 117 
PRD_002569 C43 H57 SING N N 118 
PRD_002569 C44 H58 SING N N 119 
PRD_002569 C44 H59 SING N N 120 
PRD_002569 C45 H60 SING N N 121 
PRD_002569 C45 H61 SING N N 122 
PRD_002569 C45 H62 SING N N 123 
PRD_002569 C46 H63 SING N N 124 
PRD_002569 C46 H64 SING N N 125 
PRD_002569 C46 H65 SING N N 126 
PRD_002569 C36 O10 SING N N 127 
PRD_002569 O10 H66 SING N N 128 
PRD_002569 N8  C47 SING N N 129 
PRD_002569 C47 C48 SING N N 130 
PRD_002569 C47 C49 SING N N 131 
PRD_002569 C47 H67 SING N N 132 
PRD_002569 C48 O11 DOUB N N 133 
PRD_002569 C49 C50 SING N N 134 
PRD_002569 C49 H68 SING N N 135 
PRD_002569 C49 H69 SING N N 136 
PRD_002569 C50 C51 SING N N 137 
PRD_002569 C50 C52 SING N N 138 
PRD_002569 C50 H70 SING N N 139 
PRD_002569 C51 H71 SING N N 140 
PRD_002569 C51 H72 SING N N 141 
PRD_002569 C51 H73 SING N N 142 
PRD_002569 C52 H74 SING N N 143 
PRD_002569 C52 H75 SING N N 144 
PRD_002569 C52 H76 SING N N 145 
PRD_002569 N9  C53 SING N N 146 
PRD_002569 N9  H77 SING N N 147 
PRD_002569 C53 C54 SING N N 148 
PRD_002569 C53 C55 SING N N 149 
PRD_002569 C53 H78 SING N N 150 
PRD_002569 C54 O12 DOUB N N 151 
PRD_002569 C55 C56 SING N N 152 
PRD_002569 C55 H79 SING N N 153 
PRD_002569 C55 H80 SING N N 154 
PRD_002569 C56 C57 SING N N 155 
PRD_002569 C56 H81 SING N N 156 
PRD_002569 C56 H82 SING N N 157 
PRD_002569 C57 C58 SING N N 158 
PRD_002569 C57 H83 SING N N 159 
PRD_002569 C57 H84 SING N N 160 
PRD_002569 C58 H85 SING N N 161 
PRD_002569 C58 H86 SING N N 162 
PRD_002569 C58 H87 SING N N 163 
PRD_002569 C10 N3  SING N N 164 
PRD_002569 N2  C54 SING N N 165 
PRD_002569 C23 N4  SING N N 166 
PRD_002569 C25 N6  SING N N 167 
PRD_002569 C34 N7  SING N N 168 
PRD_002569 C36 N8  SING N N 169 
PRD_002569 C39 N8  SING N N 170 
PRD_002569 C48 N9  SING N N 171 
# 
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_002569 SMILES           ACDLabs              14.52   "[O-][N+](=O)c1cc(ccc1O)CC1NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CCCC)NC(=O)C(CC(C)C)N2C(OCCCC)C(C)CC(N(C)C(=O)C(C)NC1=O)C2O)Cc1cn(c2ccccc21)C(C)(C)C(O)CCl"                                                        
PRD_002569 SMILES_CANONICAL CACTVS               3.385   "CCCCO[C@@H]1[C@@H](C)C[C@H]2[C](O)[N@]1[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3cn(c4ccccc34)C(C)(C)[C@H](O)CCl)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccc(O)c(c5)[N+]([O-])=O)C(=O)N[C@@H](C)C(=O)N2C" 
PRD_002569 SMILES           CACTVS               3.385   "CCCCO[CH]1[CH](C)C[CH]2[C](O)[N]1[CH](CC(C)C)C(=O)N[CH](CCCC)C(=O)N[CH](Cc3cn(c4ccccc34)C(C)(C)[CH](O)CCl)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc5ccc(O)c(c5)[N+]([O-])=O)C(=O)N[CH](C)C(=O)N2C"                    
PRD_002569 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCC[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2C[C@@H](C(N([C]2O)[C@H](C(=O)N1)CC(C)C)OCCCC)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)[C@@H](CCl)O"            
PRD_002569 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C2CC(C(N([C]2O)C(C(=O)N1)CC(C)C)OCCCC)C)C)C)Cc3ccc(c(c3)[N+](=O)[O-])O)CC(C)C)C)Cc4cn(c5c4cccc5)C(C)(C)C(CCl)O"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002569 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   14.52 
_pdbx_chem_comp_identifier.identifier        "(1R,2S,5R,8S,11S,14R,17S,20S,22R,23R,24S)-23-butoxy-5-butyl-8-({1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-1H-indol-3-yl}methyl)-24-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18-hexone" 
# 
