data_PRDCC_000409
# 
_chem_comp.id                                    PRD_000409 
_chem_comp.name                                  "MAZ-PY-(ALPHA ME)PY-N-NH2" 
_chem_comp.formula                               "C31 H37 N5 O15 P2" 
_chem_comp.formula_weight                        781.598 
_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_000409 C1  C1  C 0 1 Y N N -28.852 37.793 35.664 7.943   4.127  1.427  MAZ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000409 C2  C2  C 0 1 Y N N -29.642 38.926 35.315 7.201   3.126  0.828  MAZ 1 C2   polymer 1 1 2  ? ? ? 
PRD_000409 C3  C3  C 0 1 Y N N -29.671 39.342 33.972 6.454   3.398  -0.303 MAZ 1 C3   polymer 1 1 3  ? ? ? 
PRD_000409 C4  C4  C 0 1 Y N N -28.923 38.672 32.989 6.447   4.671  -0.839 MAZ 1 C4   polymer 1 1 4  ? ? ? 
PRD_000409 C5  C5  C 0 1 Y N N -28.092 37.120 34.667 7.941   5.402  0.897  MAZ 1 C6   polymer 1 1 5  ? ? ? 
PRD_000409 C6  C6  C 0 1 N N N -30.490 40.493 33.515 5.647   2.304  -0.953 MAZ 1 C12  polymer 1 1 6  ? ? ? 
PRD_000409 O1  O1  O 0 1 N N N -29.961 41.827 33.451 4.314   2.277  -0.376 MAZ 1 O13  polymer 1 1 7  ? ? ? 
PRD_000409 C7  C7  C 0 1 N N N -28.774 42.261 33.771 3.461   1.349  -0.850 MAZ 1 C16  polymer 1 1 8  ? ? ? 
PRD_000409 O2  O2  O 0 1 N N N -28.003 41.730 34.779 3.820   0.584  -1.723 MAZ 1 O18  polymer 1 1 9  ? ? ? 
PRD_000409 N1  N1  N 0 1 N N N -27.406 36.956 32.371 7.187   6.967  -0.778 MAZ 1 N11  polymer 1 1 10 ? ? ? 
PRD_000409 C8  C8  C 0 1 Y N N -28.130 37.570 33.334 7.192   5.679  -0.239 MAZ 1 C5   polymer 1 1 11 ? ? ? 
PRD_000409 N2  N2  N 0 1 N N N -28.634 43.524 33.443 2.210   1.270  -0.357 PTR 2 N    polymer 1 1 12 ? ? ? 
PRD_000409 C9  C9  C 0 1 N N S -27.448 44.292 33.482 1.281   0.261  -0.874 PTR 2 CA   polymer 1 1 13 ? ? ? 
PRD_000409 C10 C10 C 0 1 N N N -27.992 45.680 33.405 -0.136  0.728  -0.663 PTR 2 C    polymer 1 1 14 ? ? ? 
PRD_000409 O3  O3  O 0 1 N N N -28.938 46.027 32.649 -0.350  1.798  -0.133 PTR 2 O    polymer 1 1 15 ? ? ? 
PRD_000409 C11 C11 C 0 1 N N N -26.547 44.082 32.230 1.499   -1.059 -0.132 PTR 2 CB   polymer 1 1 16 ? ? ? 
PRD_000409 C12 C12 C 0 1 Y N N -25.871 42.714 32.228 2.876   -1.588 -0.442 PTR 2 CG   polymer 1 1 17 ? ? ? 
PRD_000409 C13 C13 C 0 1 Y N N -26.460 41.668 31.471 3.948   -1.230 0.354  PTR 2 CD1  polymer 1 1 18 ? ? ? 
PRD_000409 C14 C14 C 0 1 Y N N -24.695 42.472 32.984 3.064   -2.435 -1.519 PTR 2 CD2  polymer 1 1 19 ? ? ? 
PRD_000409 C15 C15 C 0 1 Y N N -25.896 40.404 31.461 5.211   -1.714 0.072  PTR 2 CE1  polymer 1 1 20 ? ? ? 
PRD_000409 C16 C16 C 0 1 Y N N -24.088 41.192 32.984 4.324   -2.921 -1.805 PTR 2 CE2  polymer 1 1 21 ? ? ? 
PRD_000409 C17 C17 C 0 1 Y N N -24.736 40.186 32.205 5.403   -2.559 -1.011 PTR 2 CZ   polymer 1 1 22 ? ? ? 
PRD_000409 O4  O4  O 0 1 N N N -24.176 38.899 32.176 6.644   -3.036 -1.291 PTR 2 OH   polymer 1 1 23 ? ? ? 
PRD_000409 P1  P1  P 0 1 N N N -23.488 38.166 33.319 6.990   -4.429 -0.562 PTR 2 P    polymer 1 1 24 ? ? ? 
PRD_000409 O5  O5  O 0 1 N N N -23.991 36.814 33.296 5.951   -5.430 -0.892 PTR 2 O1P  polymer 1 1 25 ? ? ? 
PRD_000409 O6  O6  O 0 1 N N N -23.746 38.754 34.623 8.425   -4.958 -1.069 PTR 2 O2P  polymer 1 1 26 ? ? ? 
PRD_000409 O7  O7  O 0 1 N N N -21.963 38.125 33.032 7.033   -4.206 1.031  PTR 2 O3P  polymer 1 1 27 ? ? ? 
PRD_000409 N3  N3  N 0 1 N N N -27.448 46.415 34.328 -1.166  -0.044 -1.062 PTM 3 N    polymer 1 1 28 ? ? ? 
PRD_000409 C18 C18 C 0 1 N N S -27.818 47.783 34.517 -2.544  0.410  -0.857 PTM 3 CA   polymer 1 1 29 ? ? ? 
PRD_000409 C19 C19 C 0 1 N N N -29.070 47.893 35.429 -2.762  1.730  -1.599 PTM 3 CH3  polymer 1 1 30 ? ? ? 
PRD_000409 C20 C20 C 0 1 N N N -27.736 48.612 33.210 -2.792  0.614  0.615  PTM 3 C    polymer 1 1 31 ? ? ? 
PRD_000409 O8  O8  O 0 1 N N N -28.582 49.494 32.964 -3.519  1.510  0.989  PTM 3 O    polymer 1 1 32 ? ? ? 
PRD_000409 C21 C21 C 0 1 N N N -26.671 48.304 35.455 -3.513  -0.644 -1.396 PTM 3 CB   polymer 1 1 33 ? ? ? 
PRD_000409 C22 C22 C 0 1 Y N N -26.894 49.692 36.067 -4.931  -0.177 -1.185 PTM 3 CG   polymer 1 1 34 ? ? ? 
PRD_000409 C23 C23 C 0 1 Y N N -27.395 49.812 37.388 -5.564  0.570  -2.161 PTM 3 CD1  polymer 1 1 35 ? ? ? 
PRD_000409 C24 C24 C 0 1 Y N N -26.618 50.838 35.313 -5.598  -0.502 -0.019 PTM 3 CD2  polymer 1 1 36 ? ? ? 
PRD_000409 C25 C25 C 0 1 Y N N -27.606 51.085 37.920 -6.863  0.999  -1.970 PTM 3 CE1  polymer 1 1 37 ? ? ? 
PRD_000409 C26 C26 C 0 1 Y N N -26.821 52.146 35.830 -6.897  -0.076 0.177  PTM 3 CE2  polymer 1 1 38 ? ? ? 
PRD_000409 C27 C27 C 0 1 Y N N -27.314 52.220 37.139 -7.532  0.679  -0.798 PTM 3 CZ   polymer 1 1 39 ? ? ? 
PRD_000409 O9  O9  O 0 1 N N N -27.510 53.516 37.655 -8.811  1.100  -0.608 PTM 3 OH   polymer 1 1 40 ? ? ? 
PRD_000409 P2  P2  P 0 1 N N N -28.286 54.680 36.766 -9.926  0.068  -1.139 PTM 3 P    polymer 1 1 41 ? ? ? 
PRD_000409 O10 O10 O 0 1 N N N -28.453 55.816 37.691 -9.707  -1.258 -0.518 PTM 3 O1P  polymer 1 1 42 ? ? ? 
PRD_000409 O11 O11 O 0 1 N N N -29.555 54.122 36.240 -11.390 0.610  -0.743 PTM 3 O2P  polymer 1 1 43 ? ? ? 
PRD_000409 O12 O12 O 0 1 N N N -27.442 55.086 35.606 -9.817  -0.064 -2.740 PTM 3 O3P  polymer 1 1 44 ? ? ? 
PRD_000409 N4  N4  N 0 1 N N N -26.785 48.317 32.344 -2.206  -0.199 1.516  ASN 4 N    polymer 1 1 45 ? ? ? 
PRD_000409 C28 C28 C 0 1 N N S -26.703 49.063 31.107 -2.447  -0.001 2.948  ASN 4 CA   polymer 1 1 46 ? ? ? 
PRD_000409 C29 C29 C 0 1 N N N -27.272 48.209 29.973 -1.492  1.037  3.479  ASN 4 C    polymer 1 1 47 ? ? ? 
PRD_000409 O13 O13 O 0 1 N N N -28.116 47.285 30.199 -0.692  1.558  2.737  ASN 4 O    polymer 1 1 48 ? ? ? 
PRD_000409 C30 C30 C 0 1 N N N -25.235 49.444 30.767 -2.229  -1.321 3.689  ASN 4 CB   polymer 1 1 49 ? ? ? 
PRD_000409 C31 C31 C 0 1 N N N -24.293 48.190 30.605 -3.263  -2.323 3.246  ASN 4 CG   polymer 1 1 50 ? ? ? 
PRD_000409 O14 O14 O 0 1 N N N -24.507 47.177 31.201 -4.093  -2.012 2.418  ASN 4 OD1  polymer 1 1 51 ? ? ? 
PRD_000409 N5  N5  N 0 1 N N N -23.260 48.326 29.821 -3.266  -3.565 3.769  ASN 4 ND2  polymer 1 1 52 ? ? ? 
PRD_000409 O15 O15 O 0 1 N Y N -26.884 48.473 28.837 -1.530  1.383  4.775  ASN 4 OXT  polymer 1 1 53 ? ? ? 
PRD_000409 H1  H1  H 0 1 N N N -28.830 37.445 36.686 8.522   3.912  2.313  MAZ 1 HC1  polymer 1 1 54 ? ? ? 
PRD_000409 H2  H2  H 0 1 N N N -30.208 39.455 36.067 7.204   2.129  1.245  MAZ 1 HC2  polymer 1 1 55 ? ? ? 
PRD_000409 H3  H3  H 0 1 N N N -28.960 39.008 31.963 5.864   4.882  -1.723 MAZ 1 HC4  polymer 1 1 56 ? ? ? 
PRD_000409 H4  H4  H 0 1 N N N -27.487 36.266 34.933 8.521   6.183  1.366  MAZ 1 HC6  polymer 1 1 57 ? ? ? 
PRD_000409 H5  H5  H 0 0 N N N -30.827 40.246 32.497 5.575   2.493  -2.024 MAZ 1 H121 polymer 1 1 58 ? ? ? 
PRD_000409 H6  H6  H 0 0 N N N -31.359 40.539 34.188 6.135   1.344  -0.786 MAZ 1 H122 polymer 1 1 59 ? ? ? 
PRD_000409 H7  H7  H 0 0 N N N -26.897 36.194 32.771 6.664   7.159  -1.572 MAZ 1 H111 polymer 1 1 60 ? ? ? 
PRD_000409 H8  H8  H 0 0 N N N -28.020 36.611 31.661 7.708   7.670  -0.359 MAZ 1 H112 polymer 1 1 61 ? ? ? 
PRD_000409 H9  H9  H 0 1 N N N -29.459 43.996 33.131 1.923   1.882  0.339  PTR 2 H    polymer 1 1 62 ? ? ? 
PRD_000409 H10 H10 H 0 1 N N N -26.870 44.136 34.405 1.461   0.114  -1.939 PTR 2 HA   polymer 1 1 63 ? ? ? 
PRD_000409 H11 H11 H 0 1 N N N -27.169 44.171 31.327 1.407   -0.892 0.941  PTR 2 HB2  polymer 1 1 64 ? ? ? 
PRD_000409 H12 H12 H 0 1 N N N -25.770 44.861 32.218 0.751   -1.784 -0.452 PTR 2 HB3  polymer 1 1 65 ? ? ? 
PRD_000409 H13 H13 H 0 1 N N N -27.355 41.860 30.898 3.798   -0.572 1.197  PTR 2 HD1  polymer 1 1 66 ? ? ? 
PRD_000409 H14 H14 H 0 1 N N N -24.259 43.271 33.565 2.224   -2.716 -2.137 PTR 2 HD2  polymer 1 1 67 ? ? ? 
PRD_000409 H15 H15 H 0 1 N N N -26.344 39.604 30.890 6.048   -1.434 0.694  PTR 2 HE1  polymer 1 1 68 ? ? ? 
PRD_000409 H16 H16 H 0 1 N N N -23.186 40.989 33.542 4.470   -3.583 -2.645 PTR 2 HE2  polymer 1 1 69 ? ? ? 
PRD_000409 H17 H17 H 0 0 N N N -24.189 38.120 35.175 8.698   -5.795 -0.670 PTR 2 HO2P polymer 1 1 70 ? ? ? 
PRD_000409 H18 H18 H 0 0 N N N -21.689 37.225 32.903 7.693   -3.561 1.321  PTR 2 HO3P polymer 1 1 71 ? ? ? 
PRD_000409 H19 H19 H 0 1 N N N -26.752 46.013 34.922 -0.995  -0.900 -1.486 PTM 3 H    polymer 1 1 72 ? ? ? 
PRD_000409 H20 H20 H 0 0 N N N -29.336 48.952 35.561 -2.583  1.582  -2.664 PTM 3 HC31 polymer 1 1 73 ? ? ? 
PRD_000409 H21 H21 H 0 0 N N N -29.911 47.359 34.963 -3.787  2.068  -1.446 PTM 3 HC32 polymer 1 1 74 ? ? ? 
PRD_000409 H22 H22 H 0 0 N N N -28.850 47.446 36.410 -2.071  2.481  -1.215 PTM 3 HC33 polymer 1 1 75 ? ? ? 
PRD_000409 H23 H23 H 0 1 N N N -26.556 47.585 36.280 -3.334  -0.792 -2.461 PTM 3 HB2  polymer 1 1 76 ? ? ? 
PRD_000409 H24 H24 H 0 1 N N N -25.742 48.339 34.866 -3.358  -1.585 -0.868 PTM 3 HB3  polymer 1 1 77 ? ? ? 
PRD_000409 H25 H25 H 0 1 N N N -27.610 48.931 37.974 -5.042  0.819  -3.073 PTM 3 HD1  polymer 1 1 78 ? ? ? 
PRD_000409 H26 H26 H 0 1 N N N -26.239 50.725 34.308 -5.103  -1.090 0.740  PTM 3 HD2  polymer 1 1 79 ? ? ? 
PRD_000409 H27 H27 H 0 1 N N N -27.990 51.199 38.923 -7.357  1.583  -2.733 PTM 3 HE1  polymer 1 1 80 ? ? ? 
PRD_000409 H28 H28 H 0 1 N N N -26.608 53.031 35.248 -7.418  -0.331 1.088  PTM 3 HE2  polymer 1 1 81 ? ? ? 
PRD_000409 H29 H29 H 0 1 N N N -30.288 54.607 36.600 -12.113 0.036  -1.032 PTM 3 H2P  polymer 1 1 82 ? ? ? 
PRD_000409 H30 H30 H 0 1 N N N -27.186 55.996 35.703 -9.950  0.769  -3.213 PTM 3 H3P  polymer 1 1 83 ? ? ? 
PRD_000409 H31 H31 H 0 1 N N N -26.130 47.588 32.540 -1.624  -0.916 1.217  ASN 4 H    polymer 1 1 84 ? ? ? 
PRD_000409 H32 H32 H 0 1 N N N -27.294 49.987 31.186 -3.472  0.337  3.100  ASN 4 HA   polymer 1 1 85 ? ? ? 
PRD_000409 H33 H33 H 0 1 N N N -25.230 50.010 29.824 -1.233  -1.704 3.465  ASN 4 HB2  polymer 1 1 86 ? ? ? 
PRD_000409 H34 H34 H 0 1 N N N -24.841 50.076 31.576 -2.321  -1.155 4.762  ASN 4 HB3  polymer 1 1 87 ? ? ? 
PRD_000409 H35 H35 H 0 0 N N N -22.618 47.568 29.704 -2.602  -3.814 4.431  ASN 4 HD21 polymer 1 1 88 ? ? ? 
PRD_000409 H36 H36 H 0 0 N N N -23.110 49.188 29.336 -3.932  -4.210 3.484  ASN 4 HD22 polymer 1 1 89 ? ? ? 
PRD_000409 H37 H37 H 0 1 N Y N -27.308 47.894 28.215 -0.898  2.053  5.069  ASN 4 HXT  polymer 1 1 90 ? ? ? 
# 
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_000409 C1  C2  DOUB Y N 1  
PRD_000409 C1  C5  SING Y N 2  
PRD_000409 C1  H1  SING N N 3  
PRD_000409 C2  C3  SING Y N 4  
PRD_000409 C2  H2  SING N N 5  
PRD_000409 C3  C4  DOUB Y N 6  
PRD_000409 C3  C6  SING N N 7  
PRD_000409 C4  C8  SING Y N 8  
PRD_000409 C4  H3  SING N N 9  
PRD_000409 C5  C8  DOUB Y N 10 
PRD_000409 C5  H4  SING N N 11 
PRD_000409 C6  O1  SING N N 12 
PRD_000409 C6  H5  SING N N 13 
PRD_000409 C6  H6  SING N N 14 
PRD_000409 O1  C7  SING N N 15 
PRD_000409 C7  O2  DOUB N N 16 
PRD_000409 N1  C8  SING N N 17 
PRD_000409 N1  H7  SING N N 18 
PRD_000409 N1  H8  SING N N 19 
PRD_000409 N2  C9  SING N N 20 
PRD_000409 N2  H9  SING N N 21 
PRD_000409 C9  C10 SING N N 22 
PRD_000409 C9  C11 SING N N 23 
PRD_000409 C9  H10 SING N N 24 
PRD_000409 C10 O3  DOUB N N 25 
PRD_000409 C11 C12 SING N N 26 
PRD_000409 C11 H11 SING N N 27 
PRD_000409 C11 H12 SING N N 28 
PRD_000409 C12 C13 DOUB Y N 29 
PRD_000409 C12 C14 SING Y N 30 
PRD_000409 C13 C15 SING Y N 31 
PRD_000409 C13 H13 SING N N 32 
PRD_000409 C14 C16 DOUB Y N 33 
PRD_000409 C14 H14 SING N N 34 
PRD_000409 C15 C17 DOUB Y N 35 
PRD_000409 C15 H15 SING N N 36 
PRD_000409 C16 C17 SING Y N 37 
PRD_000409 C16 H16 SING N N 38 
PRD_000409 C17 O4  SING N N 39 
PRD_000409 O4  P1  SING N N 40 
PRD_000409 P1  O5  DOUB N N 41 
PRD_000409 P1  O6  SING N N 42 
PRD_000409 P1  O7  SING N N 43 
PRD_000409 O6  H17 SING N N 44 
PRD_000409 O7  H18 SING N N 45 
PRD_000409 N3  C18 SING N N 46 
PRD_000409 N3  H19 SING N N 47 
PRD_000409 C18 C19 SING N N 48 
PRD_000409 C18 C20 SING N N 49 
PRD_000409 C18 C21 SING N N 50 
PRD_000409 C19 H20 SING N N 51 
PRD_000409 C19 H21 SING N N 52 
PRD_000409 C19 H22 SING N N 53 
PRD_000409 C20 O8  DOUB N N 54 
PRD_000409 C21 C22 SING N N 55 
PRD_000409 C21 H23 SING N N 56 
PRD_000409 C21 H24 SING N N 57 
PRD_000409 C22 C23 DOUB Y N 58 
PRD_000409 C22 C24 SING Y N 59 
PRD_000409 C23 C25 SING Y N 60 
PRD_000409 C23 H25 SING N N 61 
PRD_000409 C24 C26 DOUB Y N 62 
PRD_000409 C24 H26 SING N N 63 
PRD_000409 C25 C27 DOUB Y N 64 
PRD_000409 C25 H27 SING N N 65 
PRD_000409 C26 C27 SING Y N 66 
PRD_000409 C26 H28 SING N N 67 
PRD_000409 C27 O9  SING N N 68 
PRD_000409 O9  P2  SING N N 69 
PRD_000409 P2  O10 DOUB N N 70 
PRD_000409 P2  O11 SING N N 71 
PRD_000409 P2  O12 SING N N 72 
PRD_000409 O11 H29 SING N N 73 
PRD_000409 O12 H30 SING N N 74 
PRD_000409 N4  C28 SING N N 75 
PRD_000409 N4  H31 SING N N 76 
PRD_000409 C28 C29 SING N N 77 
PRD_000409 C28 C30 SING N N 78 
PRD_000409 C28 H32 SING N N 79 
PRD_000409 C29 O13 DOUB N N 80 
PRD_000409 C29 O15 SING N N 81 
PRD_000409 C30 C31 SING N N 82 
PRD_000409 C30 H33 SING N N 83 
PRD_000409 C30 H34 SING N N 84 
PRD_000409 C31 O14 DOUB N N 85 
PRD_000409 C31 N5  SING N N 86 
PRD_000409 N5  H35 SING N N 87 
PRD_000409 N5  H36 SING N N 88 
PRD_000409 O15 H37 SING N N 89 
PRD_000409 C7  N2  SING N N 90 
PRD_000409 C10 N3  SING N N 91 
PRD_000409 C20 N4  SING N N 92 
# 
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_000409 SMILES           ACDLabs              12.01 "O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1cccc(N)c1)Cc2ccc(OP(=O)(O)O)cc2)(C)Cc3ccc(OP(=O)(O)O)cc3)CC(=O)N"                                                                                                                                                                                                             
PRD_000409 InChI            InChI                1.03  "InChI=1S/C31H37N5O15P2/c1-31(29(41)34-25(28(39)40)15-26(33)37,16-19-7-11-23(12-8-19)51-53(46,47)48)36-27(38)24(14-18-5-9-22(10-6-18)50-52(43,44)45)35-30(42)49-17-20-3-2-4-21(32)13-20/h2-13,24-25H,14-17,32H2,1H3,(H2,33,37)(H,34,41)(H,35,42)(H,36,38)(H,39,40)(H2,43,44,45)(H2,46,47,48)/t24?,25?,31-/m0/s1" 
PRD_000409 InChIKey         InChI                1.03  KAKOJYUHKPTLLQ-DKVSQIIISA-N                                                                                                                                                                                                                                                                                      
PRD_000409 SMILES_CANONICAL CACTVS               3.370 "C[C@@](Cc1ccc(O[P](O)(O)=O)cc1)(NC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)OCc3cccc(N)c3)C(=O)N[C@@H](CC(N)=O)C(O)=O"                                                                                                                                                                                            
PRD_000409 SMILES           CACTVS               3.370 "C[C](Cc1ccc(O[P](O)(O)=O)cc1)(NC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)OCc3cccc(N)c3)C(=O)N[CH](CC(N)=O)C(O)=O"                                                                                                                                                                                                 
PRD_000409 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@](Cc1ccc(cc1)OP(=O)(O)O)(C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)OCc3cccc(c3)N"                                                                                                                                                                                                 
PRD_000409 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(Cc1ccc(cc1)OP(=O)(O)O)(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)OCc3cccc(c3)N"                                                                                                                                                                                                             
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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_000409 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(3-aminobenzyl)oxy]carbonyl}-O-phosphono-L-tyrosyl-alpha-methyl-O-phosphono-L-tyrosyl-L-asparagine"                                                                                           
PRD_000409 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-[[(2S)-2-[(3-aminophenyl)methoxycarbonylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-methyl-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoic acid" 
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