data_PRDCC_002282
# 
_chem_comp.id                                    PRD_002282 
_chem_comp.name                                  "(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone" 
_chem_comp.formula                               "C34 H44 N4 O7" 
_chem_comp.formula_weight                        620.736 
_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_002282 N1  N1  N 0 1 N N N 4.844 -4.949  -32.703 -0.632 1.633  1.594  PHE 1 N   polymer 1 1 1  ? ? ? 
PRD_002282 C1  C1  C 0 1 N N S 4.472 -3.917  -33.607 -1.875 2.367  1.230  PHE 1 CA  polymer 1 1 2  ? ? ? 
PRD_002282 C2  C2  C 0 1 N N N 4.511 -4.611  -34.995 -2.927 1.333  0.894  PHE 1 C   polymer 1 1 3  ? ? ? 
PRD_002282 O1  O1  O 0 1 N N N 3.568 -4.528  -35.774 -4.081 1.649  0.697  PHE 1 O   polymer 1 1 4  ? ? ? 
PRD_002282 C3  C3  C 0 1 N N N 5.412 -2.709  -33.651 -1.615 3.259  0.015  PHE 1 CB  polymer 1 1 5  ? ? ? 
PRD_002282 C4  C4  C 0 1 Y N N 5.080 -1.712  -34.734 -2.700 4.300  -0.085 PHE 1 CG  polymer 1 1 6  ? ? ? 
PRD_002282 C5  C5  C 0 1 Y N N 5.818 -1.642  -35.915 -2.528 5.537  0.508  PHE 1 CD1 polymer 1 1 7  ? ? ? 
PRD_002282 C6  C6  C 0 1 Y N N 3.930 -0.927  -34.660 -3.865 4.020  -0.774 PHE 1 CD2 polymer 1 1 8  ? ? ? 
PRD_002282 C7  C7  C 0 1 Y N N 5.473 -0.760  -36.934 -3.524 6.492  0.417  PHE 1 CE1 polymer 1 1 9  ? ? ? 
PRD_002282 C8  C8  C 0 1 Y N N 3.589 -0.044  -35.673 -4.860 4.975  -0.866 PHE 1 CE2 polymer 1 1 10 ? ? ? 
PRD_002282 C9  C9  C 0 1 Y N N 4.359 0.053   -36.810 -4.691 6.210  -0.268 PHE 1 CZ  polymer 1 1 11 ? ? ? 
PRD_002282 N2  N2  N 0 1 N N N 5.618 -5.326  -35.371 -2.525 0.030  0.821  PHE 2 N   polymer 1 1 12 ? ? ? 
PRD_002282 C10 C10 C 0 1 N N S 5.774 -5.930  -36.677 -3.583 -0.955 0.470  PHE 2 CA  polymer 1 1 13 ? ? ? 
PRD_002282 C11 C11 C 0 1 N N N 5.004 -7.223  -36.906 -2.902 -2.159 -0.115 PHE 2 C   polymer 1 1 14 ? ? ? 
PRD_002282 O2  O2  O 0 1 N N N 4.407 -7.320  -37.964 -3.264 -2.581 -1.192 PHE 2 O   polymer 1 1 15 ? ? ? 
PRD_002282 C12 C12 C 0 1 N N N 7.257 -6.118  -36.979 -4.538 -0.347 -0.560 PHE 2 CB  polymer 1 1 16 ? ? ? 
PRD_002282 C13 C13 C 0 1 Y N N 7.953 -4.873  -37.391 -5.567 -1.374 -0.958 PHE 2 CG  polymer 1 1 17 ? ? ? 
PRD_002282 C14 C14 C 0 1 Y N N 8.634 -4.099  -36.453 -6.651 -1.620 -0.137 PHE 2 CD1 polymer 1 1 18 ? ? ? 
PRD_002282 C15 C15 C 0 1 Y N N 7.926 -4.423  -38.696 -5.430 -2.065 -2.147 PHE 2 CD2 polymer 1 1 19 ? ? ? 
PRD_002282 C16 C16 C 0 1 Y N N 9.246 -2.913  -36.808 -7.595 -2.561 -0.502 PHE 2 CE1 polymer 1 1 20 ? ? ? 
PRD_002282 C17 C17 C 0 1 Y N N 8.549 -3.236  -39.051 -6.374 -3.006 -2.512 PHE 2 CE2 polymer 1 1 21 ? ? ? 
PRD_002282 C18 C18 C 0 1 Y N N 9.222 -2.481  -38.113 -7.455 -3.256 -1.688 PHE 2 CZ  polymer 1 1 22 ? ? ? 
PRD_002282 N3  N3  N 0 1 N N N 5.006 -8.336  -36.040 -1.898 -2.780 0.530  CPI 3 N   polymer 1 1 23 ? ? ? 
PRD_002282 C19 C19 C 0 1 N N N 4.166 -9.491  -36.405 -2.102 -3.446 1.806  CPI 3 CE  polymer 1 1 24 ? ? ? 
PRD_002282 C20 C20 C 0 1 N N N 4.729 -10.839 -35.980 -1.372 -4.789 1.841  CPI 3 CD  polymer 1 1 25 ? ? ? 
PRD_002282 C21 C21 C 0 1 N N N 5.233 -10.804 -34.566 0.095  -4.571 1.461  CPI 3 CG  polymer 1 1 26 ? ? ? 
PRD_002282 C22 C22 C 0 1 N N N 6.232 -9.685  -34.387 0.157  -4.011 0.041  CPI 3 CB  polymer 1 1 27 ? ? ? 
PRD_002282 C23 C23 C 0 1 N N R 5.666 -8.314  -34.746 -0.556 -2.676 -0.052 CPI 3 CA  polymer 1 1 28 ? ? ? 
PRD_002282 C24 C24 C 0 1 N N N 4.690 -7.774  -33.688 0.195  -1.599 0.681  CPI 3 C   polymer 1 1 29 ? ? ? 
PRD_002282 O3  O3  O 0 1 N N N 3.515 -7.523  -33.932 0.026  -1.446 1.872  CPI 3 O   polymer 1 1 30 ? ? ? 
PRD_002282 O4  O4  O 0 1 N N N 4.075 -4.396  -23.887 8.516  -1.528 -1.125 5OM 4 O01 polymer 1 1 31 ? ? ? 
PRD_002282 C25 C25 C 0 1 N N N 5.124 -5.352  -23.951 8.740  -0.241 -0.544 5OM 4 C02 polymer 1 1 32 ? ? ? 
PRD_002282 C26 C26 C 0 1 N N N 5.742 -5.327  -25.346 7.516  0.645  -0.780 5OM 4 C03 polymer 1 1 33 ? ? ? 
PRD_002282 C27 C27 C 0 1 N N N 4.774 -5.637  -26.472 6.288  0.002  -0.135 5OM 4 C04 polymer 1 1 34 ? ? ? 
PRD_002282 C28 C28 C 0 1 N N N 5.484 -6.069  -27.743 5.064  0.888  -0.371 5OM 4 C05 polymer 1 1 35 ? ? ? 
PRD_002282 C29 C29 C 0 1 N N N 4.572 -6.175  -28.931 3.835  0.245  0.274  5OM 4 C06 polymer 1 1 36 ? ? ? 
PRD_002282 C30 C30 C 0 1 N N N 5.287 -6.764  -30.125 2.611  1.131  0.037  5OM 4 C07 polymer 1 1 37 ? ? ? 
PRD_002282 C31 C31 C 0 1 N N S 4.421 -6.918  -31.340 1.382  0.488  0.683  5OM 4 CA  polymer 1 1 38 ? ? ? 
PRD_002282 N4  N4  N 0 1 N N N 5.179 -7.585  -32.420 1.069  -0.791 0.007  5OM 4 N   polymer 1 1 39 ? ? ? 
PRD_002282 C32 C32 C 0 1 N N N 3.936 -5.615  -31.926 0.182  1.393  0.513  5OM 4 C   polymer 1 1 40 ? ? ? 
PRD_002282 O5  O5  O 0 1 N N N 2.798 -5.200  -31.724 -0.062 1.897  -0.563 5OM 4 O   polymer 1 1 41 ? ? ? 
PRD_002282 O6  O6  O 0 1 N N N 4.531 -6.584  -23.671 8.960  -0.385 0.861  5OM 4 O02 polymer 1 1 42 ? ? ? 
PRD_002282 C33 C33 C 0 1 N N S 6.110 -5.042  -22.811 9.969  0.402  -1.189 5OM 4 C30 polymer 1 1 43 ? ? ? 
PRD_002282 C34 C34 C 0 1 N N N 7.403 -4.338  -23.019 11.333 -0.235 -0.917 5OM 4 C31 polymer 1 1 44 ? ? ? 
PRD_002282 O7  O7  O 0 1 N N N 7.362 -5.767  -22.885 10.936 1.004  -0.326 5OM 4 O32 polymer 1 1 45 ? ? ? 
PRD_002282 H1  H1  H 0 1 N N N 5.810 -5.199  -32.632 -0.418 1.357  2.499  PHE 1 H   polymer 1 1 46 ? ? ? 
PRD_002282 H2  H2  H 0 1 N N N 3.447 -3.572  -33.407 -2.207 2.973  2.073  PHE 1 HA  polymer 1 1 47 ? ? ? 
PRD_002282 H3  H3  H 0 1 N N N 5.360 -2.195  -32.680 -0.649 3.751  0.125  PHE 1 HB2 polymer 1 1 48 ? ? ? 
PRD_002282 H4  H4  H 0 1 N N N 6.436 -3.074  -33.819 -1.612 2.650  -0.889 PHE 1 HB3 polymer 1 1 49 ? ? ? 
PRD_002282 H5  H5  H 0 1 N N N 6.676 -2.286  -36.041 -1.616 5.757  1.044  PHE 1 HD1 polymer 1 1 50 ? ? ? 
PRD_002282 H6  H6  H 0 1 N N N 3.290 -1.009  -33.794 -3.997 3.056  -1.242 PHE 1 HD2 polymer 1 1 51 ? ? ? 
PRD_002282 H7  H7  H 0 1 N N N 6.078 -0.709  -37.827 -3.389 7.458  0.881  PHE 1 HE1 polymer 1 1 52 ? ? ? 
PRD_002282 H8  H8  H 0 1 N N N 2.710 0.574   -35.569 -5.770 4.757  -1.405 PHE 1 HE2 polymer 1 1 53 ? ? ? 
PRD_002282 H9  H9  H 0 1 N N N 4.099 0.751   -37.592 -5.469 6.956  -0.339 PHE 1 HZ  polymer 1 1 54 ? ? ? 
PRD_002282 H10 H10 H 0 1 N N N 6.358 -5.436  -34.707 -1.608 -0.237 0.988  PHE 2 H   polymer 1 1 55 ? ? ? 
PRD_002282 H11 H11 H 0 1 N N N 5.396 -5.209  -37.417 -4.136 -1.240 1.365  PHE 2 HA  polymer 1 1 56 ? ? ? 
PRD_002282 H12 H12 H 0 1 N N N 7.748 -6.505  -36.074 -5.037 0.519  -0.126 PHE 2 HB2 polymer 1 1 57 ? ? ? 
PRD_002282 H13 H13 H 0 1 N N N 7.354 -6.853  -37.791 -3.974 -0.038 -1.440 PHE 2 HB3 polymer 1 1 58 ? ? ? 
PRD_002282 H14 H14 H 0 1 N N N 8.684 -4.434  -35.427 -6.761 -1.077 0.791  PHE 2 HD1 polymer 1 1 59 ? ? ? 
PRD_002282 H15 H15 H 0 1 N N N 7.413 -5.003  -39.450 -4.585 -1.869 -2.791 PHE 2 HD2 polymer 1 1 60 ? ? ? 
PRD_002282 H16 H16 H 0 1 N N N 9.747 -2.321  -36.056 -8.442 -2.754 0.140  PHE 2 HE1 polymer 1 1 61 ? ? ? 
PRD_002282 H17 H17 H 0 1 N N N 8.507 -2.898  -40.076 -6.267 -3.546 -3.442 PHE 2 HE2 polymer 1 1 62 ? ? ? 
PRD_002282 H18 H18 H 0 1 N N N 9.721 -1.567  -38.399 -8.193 -3.992 -1.973 PHE 2 HZ  polymer 1 1 63 ? ? ? 
PRD_002282 H19 H19 H 0 1 N N N 3.182 -9.364  -35.930 -1.724 -2.811 2.607  CPI 3 HE2 polymer 1 1 64 ? ? ? 
PRD_002282 H20 H20 H 0 1 N N N 4.047 -9.498  -37.499 -3.169 -3.614 1.956  CPI 3 HE3 polymer 1 1 65 ? ? ? 
PRD_002282 H21 H21 H 0 1 N N N 3.937 -11.598 -36.058 -1.430 -5.210 2.845  CPI 3 HD2 polymer 1 1 66 ? ? ? 
PRD_002282 H22 H22 H 0 1 N N N 5.560 -11.106 -36.649 -1.835 -5.474 1.130  CPI 3 HD3 polymer 1 1 67 ? ? ? 
PRD_002282 H23 H23 H 0 1 N N N 4.385 -10.645 -33.884 0.551  -3.863 2.153  CPI 3 HG2 polymer 1 1 68 ? ? ? 
PRD_002282 H24 H24 H 0 1 N N N 5.718 -11.763 -34.331 0.629  -5.521 1.502  CPI 3 HG3 polymer 1 1 69 ? ? ? 
PRD_002282 H25 H25 H 0 1 N N N 6.553 -9.667  -33.335 1.200  -3.881 -0.248 CPI 3 HB2 polymer 1 1 70 ? ? ? 
PRD_002282 H26 H26 H 0 1 N N N 7.101 -9.885  -35.032 -0.316 -4.717 -0.643 CPI 3 HB3 polymer 1 1 71 ? ? ? 
PRD_002282 H27 H27 H 0 1 N N N 6.511 -7.612  -34.800 -0.653 -2.380 -1.109 CPI 3 HA  polymer 1 1 72 ? ? ? 
PRD_002282 H28 H28 H 0 1 N N N 3.450 -4.564  -24.582 8.359  -1.507 -2.078 5OM 4 H1  polymer 1 1 73 ? ? ? 
PRD_002282 H29 H29 H 0 1 N N N 6.159 -4.324  -25.519 7.687  1.627  -0.337 5OM 4 H20 polymer 1 1 74 ? ? ? 
PRD_002282 H30 H30 H 0 1 N N N 6.552 -6.071  -25.376 7.349  0.755  -1.852 5OM 4 H3  polymer 1 1 75 ? ? ? 
PRD_002282 H31 H31 H 0 1 N N N 4.104 -6.447  -26.149 6.117  -0.980 -0.578 5OM 4 H4  polymer 1 1 76 ? ? ? 
PRD_002282 H32 H32 H 0 1 N N N 4.182 -4.735  -26.687 6.455  -0.108 0.937  5OM 4 H5  polymer 1 1 77 ? ? ? 
PRD_002282 H33 H33 H 0 1 N N N 6.269 -5.333  -27.971 5.235  1.870  0.072  5OM 4 H6  polymer 1 1 78 ? ? ? 
PRD_002282 H34 H34 H 0 1 N N N 5.944 -7.053  -27.568 4.896  0.998  -1.443 5OM 4 H7  polymer 1 1 79 ? ? ? 
PRD_002282 H35 H35 H 0 1 N N N 3.719 -6.819  -28.671 3.664  -0.737 -0.169 5OM 4 H8  polymer 1 1 80 ? ? ? 
PRD_002282 H36 H36 H 0 1 N N N 4.207 -5.171  -29.192 4.003  0.135  1.345  5OM 4 H9  polymer 1 1 81 ? ? ? 
PRD_002282 H37 H37 H 0 1 N N N 6.130 -6.106  -30.382 2.782  2.112  0.480  5OM 4 H10 polymer 1 1 82 ? ? ? 
PRD_002282 H38 H38 H 0 1 N N N 5.669 -7.757  -29.844 2.443  1.241  -1.034 5OM 4 H11 polymer 1 1 83 ? ? ? 
PRD_002282 H39 H39 H 0 1 N N N 3.548 -7.534  -31.078 1.569  0.312  1.742  5OM 4 HA  polymer 1 1 84 ? ? ? 
PRD_002282 H40 H40 H 0 1 N N N 6.100 -7.917  -32.215 1.454  -1.038 -0.849 5OM 4 H   polymer 1 1 85 ? ? ? 
PRD_002282 H41 H41 H 0 1 N N N 3.915 -6.803  -24.360 9.120  0.450  1.321  5OM 4 H16 polymer 1 1 86 ? ? ? 
PRD_002282 H42 H42 H 0 1 N N N 5.655 -4.936  -21.815 9.807  0.858  -2.166 5OM 4 H17 polymer 1 1 87 ? ? ? 
PRD_002282 H43 H43 H 0 1 N N N 7.632 -3.882  -23.993 11.364 -1.116 -0.277 5OM 4 H18 polymer 1 1 88 ? ? ? 
PRD_002282 H44 H44 H 0 1 N N N 7.831 -3.721  -22.215 12.076 -0.203 -1.714 5OM 4 H19 polymer 1 1 89 ? ? ? 
# 
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_002282 N1  C1  SING N N 1  
PRD_002282 N1  H1  SING N N 2  
PRD_002282 C1  C2  SING N N 3  
PRD_002282 C1  C3  SING N N 4  
PRD_002282 C1  H2  SING N N 5  
PRD_002282 C2  O1  DOUB N N 6  
PRD_002282 C3  C4  SING N N 7  
PRD_002282 C3  H3  SING N N 8  
PRD_002282 C3  H4  SING N N 9  
PRD_002282 C4  C5  DOUB Y N 10 
PRD_002282 C4  C6  SING Y N 11 
PRD_002282 C5  C7  SING Y N 12 
PRD_002282 C5  H5  SING N N 13 
PRD_002282 C6  C8  DOUB Y N 14 
PRD_002282 C6  H6  SING N N 15 
PRD_002282 C7  C9  DOUB Y N 16 
PRD_002282 C7  H7  SING N N 17 
PRD_002282 C8  C9  SING Y N 18 
PRD_002282 C8  H8  SING N N 19 
PRD_002282 C9  H9  SING N N 20 
PRD_002282 N2  C10 SING N N 21 
PRD_002282 N2  H10 SING N N 22 
PRD_002282 C10 C11 SING N N 23 
PRD_002282 C10 C12 SING N N 24 
PRD_002282 C10 H11 SING N N 25 
PRD_002282 C11 O2  DOUB N N 26 
PRD_002282 C12 C13 SING N N 27 
PRD_002282 C12 H12 SING N N 28 
PRD_002282 C12 H13 SING N N 29 
PRD_002282 C13 C14 DOUB Y N 30 
PRD_002282 C13 C15 SING Y N 31 
PRD_002282 C14 C16 SING Y N 32 
PRD_002282 C14 H14 SING N N 33 
PRD_002282 C15 C17 DOUB Y N 34 
PRD_002282 C15 H15 SING N N 35 
PRD_002282 C16 C18 DOUB Y N 36 
PRD_002282 C16 H16 SING N N 37 
PRD_002282 C17 C18 SING Y N 38 
PRD_002282 C17 H17 SING N N 39 
PRD_002282 C18 H18 SING N N 40 
PRD_002282 N3  C19 SING N N 41 
PRD_002282 N3  C23 SING N N 42 
PRD_002282 C19 C20 SING N N 43 
PRD_002282 C19 H19 SING N N 44 
PRD_002282 C19 H20 SING N N 45 
PRD_002282 C20 C21 SING N N 46 
PRD_002282 C20 H21 SING N N 47 
PRD_002282 C20 H22 SING N N 48 
PRD_002282 C21 C22 SING N N 49 
PRD_002282 C21 H23 SING N N 50 
PRD_002282 C21 H24 SING N N 51 
PRD_002282 C22 C23 SING N N 52 
PRD_002282 C22 H25 SING N N 53 
PRD_002282 C22 H26 SING N N 54 
PRD_002282 C23 C24 SING N N 55 
PRD_002282 C23 H27 SING N N 56 
PRD_002282 C24 O3  DOUB N N 57 
PRD_002282 C33 O7  SING N N 58 
PRD_002282 C33 C34 SING N N 59 
PRD_002282 C33 C25 SING N N 60 
PRD_002282 O4  C25 SING N N 61 
PRD_002282 O7  C34 SING N N 62 
PRD_002282 C25 C26 SING N N 63 
PRD_002282 C25 O6  SING N N 64 
PRD_002282 C26 C27 SING N N 65 
PRD_002282 C32 O5  DOUB N N 66 
PRD_002282 C32 C31 SING N N 67 
PRD_002282 C27 C28 SING N N 68 
PRD_002282 C28 C29 SING N N 69 
PRD_002282 C29 C30 SING N N 70 
PRD_002282 C30 C31 SING N N 71 
PRD_002282 C31 N4  SING N N 72 
PRD_002282 O4  H28 SING N N 73 
PRD_002282 C26 H29 SING N N 74 
PRD_002282 C26 H30 SING N N 75 
PRD_002282 C27 H31 SING N N 76 
PRD_002282 C27 H32 SING N N 77 
PRD_002282 C28 H33 SING N N 78 
PRD_002282 C28 H34 SING N N 79 
PRD_002282 C29 H35 SING N N 80 
PRD_002282 C29 H36 SING N N 81 
PRD_002282 C30 H37 SING N N 82 
PRD_002282 C30 H38 SING N N 83 
PRD_002282 C31 H39 SING N N 84 
PRD_002282 N4  H40 SING N N 85 
PRD_002282 O6  H41 SING N N 86 
PRD_002282 C33 H42 SING N N 87 
PRD_002282 C34 H43 SING N N 88 
PRD_002282 C34 H44 SING N N 89 
PRD_002282 N1  C32 SING N N 90 
PRD_002282 C2  N2  SING N N 91 
PRD_002282 C11 N3  SING N N 92 
PRD_002282 C24 N4  SING N N 93 
# 
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_002282 SMILES           ACDLabs              12.01 "N3C(C(=O)NC(C(=O)N1CCCCC1C(=O)NC(CCCCCC(O)(O)C2OC2)C3=O)Cc4ccccc4)Cc5ccccc5"                                                                                                                                                                                         
PRD_002282 InChI            InChI                1.06  "InChI=1S/C34H44N4O7/c39-30-25(16-8-3-10-18-34(43,44)29-22-45-29)35-32(41)28-17-9-11-19-38(28)33(42)27(21-24-14-6-2-7-15-24)37-31(40)26(36-30)20-23-12-4-1-5-13-23/h1-2,4-7,12-15,25-29,43-44H,3,8-11,16-22H2,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28+,29-/m0/s1" 
PRD_002282 InChIKey         InChI                1.06  IQEGEIYGULTIMD-CNXZJCAJSA-N                                                                                                                                                                                                                                           
PRD_002282 SMILES_CANONICAL CACTVS               3.385 "OC(O)(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC1=O)[C@@H]5CO5"                                                                                                                                                                     
PRD_002282 SMILES           CACTVS               3.385 "OC(O)(CCCCC[CH]1NC(=O)[CH]2CCCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC1=O)[CH]5CO5"                                                                                                                                                                            
PRD_002282 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N3CCCC[C@@H]3C(=O)N[C@H](C(=O)N2)CCCCCC([C@@H]4CO4)(O)O)Cc5ccccc5"                                                                                                                                                                 
PRD_002282 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC2C(=O)NC(C(=O)N3CCCCC3C(=O)NC(C(=O)N2)CCCCCC(C4CO4)(O)O)Cc5ccccc5"                                                                                                                                                                                       
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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_002282 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6,6-dihydroxy-6-[(2S)-oxiran-2-yl]hexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone"     
PRD_002282 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},6~{S},9~{S},12~{R})-9-[6,6-bis(oxidanyl)-6-[(2~{S})-oxiran-2-yl]hexyl]-3,6-bis(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone" 
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