data_PRDCC_002182
# 
_chem_comp.id                                    PRD_002182 
_chem_comp.name                                  "[amino({3-[(3R,6R,9S,12R,15S,21R,24R,27S,30R,33S,36R,39S)-39-amino-36-(4-ammoniobutyl)-12,33-bis(2-carboxyethyl)-30-(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(hydroxymethyl)-27-methyl-9,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclodotetracontan-15-yl]propyl}amino)methylidene]ammonium" 
_chem_comp.formula                               "C63 H106 N18 O21" 
_chem_comp.formula_weight                        1451.624 
_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_002182 N1   N1   N 0 1 N N N 10.453 37.210 7.899  4.197   7.457   0.678  SER 1  N    polymer 1 1 1   ? ? ? 
PRD_002182 C1   C1   C 0 1 N N S 10.568 36.398 9.107  3.321   8.223   -0.233 SER 1  CA   polymer 1 1 2   ? ? ? 
PRD_002182 C2   C2   C 0 1 N N N 11.975 36.295 9.733  1.904   8.142   0.273  SER 1  C    polymer 1 1 3   ? ? ? 
PRD_002182 O1   O1   O 0 1 N N N 12.168 35.512 10.662 1.681   7.904   1.441  SER 1  O    polymer 1 1 4   ? ? ? 
PRD_002182 C3   C3   C 0 1 N N N 10.052 34.987 8.810  3.398   7.627   -1.640 SER 1  CB   polymer 1 1 5   ? ? ? 
PRD_002182 O2   O2   O 0 1 N N N 10.988 34.262 8.031  2.422   8.251   -2.476 SER 1  OG   polymer 1 1 6   ? ? ? 
PRD_002182 N2   N2   N 0 1 N N N 13.961 40.887 12.607 -4.386  7.119   -2.342 ORN 2  N    polymer 1 1 7   ? ? ? 
PRD_002182 C4   C4   C 0 1 N N S 14.597 40.604 11.244 -3.613  6.403   -1.319 ORN 2  CA   polymer 1 1 8   ? ? ? 
PRD_002182 C5   C5   C 0 1 N N N 13.917 39.401 10.581 -2.796  7.406   -0.502 ORN 2  CB   polymer 1 1 9   ? ? ? 
PRD_002182 C6   C6   C 0 1 N N N 14.458 38.043 10.957 -1.343  7.390   -0.982 ORN 2  CG   polymer 1 1 10  ? ? ? 
PRD_002182 C7   C7   C 0 1 N N N 14.238 37.002 9.779  -0.488  8.249   -0.048 ORN 2  CD   polymer 1 1 11  ? ? ? 
PRD_002182 N3   N3   N 0 1 N N N 12.949 37.065 9.253  0.878   8.339   -0.598 ORN 2  NE   polymer 1 1 12  ? ? ? 
PRD_002182 C8   C8   C 0 1 N N N 14.425 41.765 10.291 -4.555  5.660   -0.406 ORN 2  C    polymer 1 1 13  ? ? ? 
PRD_002182 O3   O3   O 0 1 N N N 13.442 42.389 10.285 -4.306  5.549   0.775  ORN 2  O    polymer 1 1 14  ? ? ? 
PRD_002182 N4   N4   N 0 1 N N N 15.423 41.986 9.445  -5.688  5.117   -0.927 LYS 3  N    polymer 1 1 15  ? ? ? 
PRD_002182 C9   C9   C 0 1 N N S 15.315 43.030 8.443  -6.572  4.396   0.010  LYS 3  CA   polymer 1 1 16  ? ? ? 
PRD_002182 C10  C10  C 0 1 N N N 14.337 42.501 7.401  -7.164  3.205   -0.699 LYS 3  C    polymer 1 1 17  ? ? ? 
PRD_002182 O4   O4   O 0 1 N N N 14.350 41.307 7.076  -7.386  3.247   -1.891 LYS 3  O    polymer 1 1 18  ? ? ? 
PRD_002182 C11  C11  C 0 1 N N N 16.670 43.369 7.819  -7.695  5.326   0.475  LYS 3  CB   polymer 1 1 19  ? ? ? 
PRD_002182 C12  C12  C 0 1 N N N 17.604 44.111 8.761  -7.099  6.478   1.287  LYS 3  CG   polymer 1 1 20  ? ? ? 
PRD_002182 C13  C13  C 0 1 N N N 16.846 45.245 9.421  -8.222  7.408   1.752  LYS 3  CD   polymer 1 1 21  ? ? ? 
PRD_002182 C14  C14  C 0 1 N N N 17.783 46.225 10.103 -7.626  8.559   2.565  LYS 3  CE   polymer 1 1 22  ? ? ? 
PRD_002182 N5   N5   N 1 1 N N N 18.529 47.063 9.116  -8.704  9.452   3.011  LYS 3  NZ   polymer 1 1 23  ? ? ? 
PRD_002182 N6   N6   N 0 1 N N N 13.477 43.370 6.890  -7.446  2.081   0.017  GLU 4  N    polymer 1 1 24  ? ? ? 
PRD_002182 C15  C15  C 0 1 N N S 12.471 42.939 5.931  -8.015  0.951   -0.747 GLU 4  CA   polymer 1 1 25  ? ? ? 
PRD_002182 C16  C16  C 0 1 N N N 12.928 43.231 4.513  -7.803  -0.320  0.034  GLU 4  C    polymer 1 1 26  ? ? ? 
PRD_002182 O5   O5   O 0 1 N N N 13.780 44.083 4.289  -7.766  -0.298  1.246  GLU 4  O    polymer 1 1 27  ? ? ? 
PRD_002182 C17  C17  C 0 1 N N N 11.130 43.627 6.208  -7.313  0.843   -2.102 GLU 4  CB   polymer 1 1 28  ? ? ? 
PRD_002182 C18  C18  C 0 1 N N N 11.013 45.047 5.647  -5.801  0.753   -1.888 GLU 4  CG   polymer 1 1 29  ? ? ? 
PRD_002182 C19  C19  C 0 1 N N N 11.899 46.075 6.357  -5.102  0.769   -3.223 GLU 4  CD   polymer 1 1 30  ? ? ? 
PRD_002182 O6   O6   O 0 1 N N N 12.653 45.703 7.290  -5.747  0.845   -4.242 GLU 4  OE1  polymer 1 1 31  ? ? ? 
PRD_002182 O7   O7   O 0 1 N N N 11.816 47.276 5.994  -3.763  0.700   -3.280 GLU 4  OE2  polymer 1 1 32  ? ? ? 
PRD_002182 N7   N7   N 0 1 N N N 12.367 42.510 3.555  -7.655  -1.494  -0.639 TYR 5  N    polymer 1 1 33  ? ? ? 
PRD_002182 C20  C20  C 0 1 N N S 12.646 42.775 2.156  -7.462  -2.708  0.177  TYR 5  CA   polymer 1 1 34  ? ? ? 
PRD_002182 C21  C21  C 0 1 N N N 11.338 42.772 1.387  -6.677  -3.715  -0.623 TYR 5  C    polymer 1 1 35  ? ? ? 
PRD_002182 O8   O8   O 0 1 N N N 10.597 41.790 1.429  -6.557  -3.592  -1.824 TYR 5  O    polymer 1 1 36  ? ? ? 
PRD_002182 C22  C22  C 0 1 N N N 13.605 41.728 1.593  -8.824  -3.298  0.548  TYR 5  CB   polymer 1 1 37  ? ? ? 
PRD_002182 C23  C23  C 0 1 Y N N 14.177 42.045 0.225  -9.564  -2.333  1.439  TYR 5  CG   polymer 1 1 38  ? ? ? 
PRD_002182 C24  C24  C 0 1 Y N N 15.019 43.135 0.032  -10.389 -1.373  0.882  TYR 5  CD1  polymer 1 1 39  ? ? ? 
PRD_002182 C25  C25  C 0 1 Y N N 13.893 41.241 -0.867 -9.420  -2.413  2.811  TYR 5  CD2  polymer 1 1 40  ? ? ? 
PRD_002182 C26  C26  C 0 1 Y N N 15.553 43.414 -1.215 -11.068 -0.488  1.697  TYR 5  CE1  polymer 1 1 41  ? ? ? 
PRD_002182 C27  C27  C 0 1 Y N N 14.438 41.496 -2.112 -10.097 -1.530  3.630  TYR 5  CE2  polymer 1 1 42  ? ? ? 
PRD_002182 C28  C28  C 0 1 Y N N 15.256 42.601 -2.281 -10.921 -0.562  3.074  TYR 5  CZ   polymer 1 1 43  ? ? ? 
PRD_002182 O9   O9   O 0 1 N N N 15.780 42.860 -3.524 -11.587 0.308   3.878  TYR 5  OH   polymer 1 1 44  ? ? ? 
PRD_002182 N8   N8   N 0 1 N N N 11.052 43.854 0.679  -6.102  -4.768  0.026  ALA 6  N    polymer 1 1 45  ? ? ? 
PRD_002182 C29  C29  C 0 1 N N S 9.790  43.956 -0.048 -5.346  -5.718  -0.817 ALA 6  CA   polymer 1 1 46  ? ? ? 
PRD_002182 C30  C30  C 0 1 N N N 10.066 43.983 -1.548 -4.290  -6.381  0.030  ALA 6  C    polymer 1 1 47  ? ? ? 
PRD_002182 O10  O10  O 0 1 N N N 10.830 44.815 -2.040 -4.348  -6.322  1.240  ALA 6  O    polymer 1 1 48  ? ? ? 
PRD_002182 C31  C31  C 0 1 N N N 9.028  45.172 0.370  -4.679  -4.963  -1.969 ALA 6  CB   polymer 1 1 49  ? ? ? 
PRD_002182 N9   N9   N 0 1 N N N 9.434  43.061 -2.261 -3.273  -7.047  -0.579 LEU 7  N    polymer 1 1 50  ? ? ? 
PRD_002182 C32  C32  C 0 1 N N S 9.649  42.907 -3.681 -2.267  -7.674  0.301  LEU 7  CA   polymer 1 1 51  ? ? ? 
PRD_002182 C33  C33  C 0 1 N N N 8.449  42.227 -4.335 -0.958  -7.762  -0.439 LEU 7  C    polymer 1 1 52  ? ? ? 
PRD_002182 O11  O11  O 0 1 N N N 7.961  41.224 -3.827 -0.924  -7.642  -1.646 LEU 7  O    polymer 1 1 53  ? ? ? 
PRD_002182 C34  C34  C 0 1 N N N 10.909 42.085 -3.917 -2.731  -9.079  0.690  LEU 7  CB   polymer 1 1 54  ? ? ? 
PRD_002182 C35  C35  C 0 1 N N N 11.182 41.705 -5.370 -4.003  -8.981  1.536  LEU 7  CG   polymer 1 1 55  ? ? ? 
PRD_002182 C36  C36  C 0 1 N N N 11.323 42.964 -6.221 -4.536  -10.386 1.820  LEU 7  CD1  polymer 1 1 56  ? ? ? 
PRD_002182 C37  C37  C 0 1 N N N 12.427 40.838 -5.443 -3.683  -8.280  2.858  LEU 7  CD2  polymer 1 1 57  ? ? ? 
PRD_002182 N10  N10  N 0 1 N N N 7.974  42.784 -5.441 0.187   -7.977  0.268  SER 8  N    polymer 1 1 58  ? ? ? 
PRD_002182 C38  C38  C 0 1 N N S 6.958  42.121 -6.264 1.434   -8.052  -0.522 SER 8  CA   polymer 1 1 59  ? ? ? 
PRD_002182 C39  C39  C 0 1 N N N 5.678  41.743 -5.514 2.585   -7.612  0.345  SER 8  C    polymer 1 1 60  ? ? ? 
PRD_002182 O12  O12  O 0 1 N N N 5.143  40.664 -5.702 2.471   -7.590  1.553  SER 8  O    polymer 1 1 61  ? ? ? 
PRD_002182 C40  C40  C 0 1 N N N 7.558  40.874 -6.907 1.327   -7.131  -1.739 SER 8  CB   polymer 1 1 62  ? ? ? 
PRD_002182 O13  O13  O 0 1 N N N 8.617  41.251 -7.766 2.588   -7.080  -2.410 SER 8  OG   polymer 1 1 63  ? ? ? 
PRD_002182 N11  N11  N 0 1 N N N 5.198  42.645 -4.665 3.754   -7.239  -0.243 GLY 9  N    polymer 1 1 64  ? ? ? 
PRD_002182 C41  C41  C 0 1 N N N 3.941  42.431 -3.973 4.846   -6.817  0.655  GLY 9  CA   polymer 1 1 65  ? ? ? 
PRD_002182 C42  C42  C 0 1 N N N 4.124  41.506 -2.794 5.754   -5.873  -0.090 GLY 9  C    polymer 1 1 66  ? ? ? 
PRD_002182 O14  O14  O 0 1 N N N 3.176  41.081 -2.169 5.719   -5.813  -1.301 GLY 9  O    polymer 1 1 67  ? ? ? 
PRD_002182 N12  N12  N 0 1 N N N 5.374  41.239 -2.469 6.614   -5.088  0.618  ARG 10 N    polymer 1 1 68  ? ? ? 
PRD_002182 C43  C43  C 0 1 N N S 5.699  40.352 -1.380 7.475   -4.187  -0.177 ARG 10 CA   polymer 1 1 69  ? ? ? 
PRD_002182 C44  C44  C 0 1 N N N 6.603  41.030 -0.380 7.829   -2.987  0.663  ARG 10 C    polymer 1 1 70  ? ? ? 
PRD_002182 O15  O15  O 0 1 N N N 7.294  41.981 -0.711 7.701   -3.021  1.868  ARG 10 O    polymer 1 1 71  ? ? ? 
PRD_002182 C45  C45  C 0 1 N N N 6.372  39.092 -1.927 6.724   -3.733  -1.430 ARG 10 CB   polymer 1 1 72  ? ? ? 
PRD_002182 C46  C46  C 0 1 N N N 5.568  38.445 -3.022 5.380   -3.124  -1.026 ARG 10 CG   polymer 1 1 73  ? ? ? 
PRD_002182 C47  C47  C 0 1 N N N 4.520  37.624 -2.375 4.575   -2.785  -2.282 ARG 10 CD   polymer 1 1 74  ? ? ? 
PRD_002182 N13  N13  N 0 1 N N N 3.584  36.995 -3.299 3.288   -2.202  -1.895 ARG 10 NE   polymer 1 1 75  ? ? ? 
PRD_002182 C48  C48  C 0 1 N N N 2.326  37.397 -3.461 2.394   -1.819  -2.857 ARG 10 CZ   polymer 1 1 76  ? ? ? 
PRD_002182 N14  N14  N 0 1 N N N 1.531  36.748 -4.300 2.693   -1.976  -4.145 ARG 10 NH1  polymer 1 1 77  ? ? ? 
PRD_002182 N15  N15  N 1 1 N N N 1.864  38.455 -2.787 1.224   -1.289  -2.505 ARG 10 NH2  polymer 1 1 78  ? ? ? 
PRD_002182 N16  N16  N 0 1 N N N 6.597  40.533 0.846  8.292   -1.864  0.050  GLU 11 N    polymer 1 1 79  ? ? ? 
PRD_002182 C49  C49  C 0 1 N N S 7.565  40.975 1.826  8.626   -0.720  0.921  GLU 11 CA   polymer 1 1 80  ? ? ? 
PRD_002182 C50  C50  C 0 1 N N N 7.976  39.813 2.684  8.466   0.555   0.135  GLU 11 C    polymer 1 1 81  ? ? ? 
PRD_002182 O16  O16  O 0 1 N N N 7.126  39.050 3.193  8.403   0.529   -1.076 GLU 11 O    polymer 1 1 82  ? ? ? 
PRD_002182 C51  C51  C 0 1 N N N 7.025  42.116 2.688  10.073  -0.848  1.402  GLU 11 CB   polymer 1 1 83  ? ? ? 
PRD_002182 C52  C52  C 0 1 N N N 8.085  42.728 3.580  10.207  -2.086  2.291  GLU 11 CG   polymer 1 1 84  ? ? ? 
PRD_002182 C53  C53  C 0 1 N N N 7.644  44.032 4.209  11.632  -2.211  2.765  GLU 11 CD   polymer 1 1 85  ? ? ? 
PRD_002182 O17  O17  O 0 1 N N N 6.498  44.099 4.689  12.456  -1.394  2.426  GLU 11 OE1  polymer 1 1 86  ? ? ? 
PRD_002182 O18  O18  O 0 1 N N N 8.447  45.000 4.219  11.987  -3.230  3.563  GLU 11 OE2  polymer 1 1 87  ? ? ? 
PRD_002182 N17  N17  N 0 1 N N N 9.293  39.645 2.780  8.392   1.739   0.807  LEU 12 N    polymer 1 1 88  ? ? ? 
PRD_002182 C54  C54  C 0 1 N N S 9.889  38.648 3.651  8.246   2.965   -0.027 LEU 12 CA   polymer 1 1 89  ? ? ? 
PRD_002182 C55  C55  C 0 1 N N N 10.000 39.267 5.028  7.499   3.999   0.775  LEU 12 C    polymer 1 1 90  ? ? ? 
PRD_002182 O19  O19  O 0 1 N N N 10.721 40.242 5.209  7.424   3.903   1.981  LEU 12 O    polymer 1 1 91  ? ? ? 
PRD_002182 C56  C56  C 0 1 N N N 11.262 38.221 3.151  7.460   2.632   -1.296 LEU 12 CB   polymer 1 1 92  ? ? ? 
PRD_002182 C57  C57  C 0 1 N N N 11.407 37.868 1.674  6.025   2.255   -0.924 LEU 12 CG   polymer 1 1 93  ? ? ? 
PRD_002182 C58  C58  C 0 1 N N N 12.773 37.263 1.443  5.186   2.122   -2.196 LEU 12 CD1  polymer 1 1 94  ? ? ? 
PRD_002182 C59  C59  C 0 1 N N N 10.317 36.891 1.253  6.026   0.923   -0.172 LEU 12 CD2  polymer 1 1 95  ? ? ? 
PRD_002182 N18  N18  N 0 1 N N N 9.306  38.695 6.003  6.909   5.042   0.130  THR 13 N    polymer 1 1 96  ? ? ? 
PRD_002182 C60  C60  C 0 1 N N S 9.296  39.288 7.335  6.187   6.017   0.969  THR 13 CA   polymer 1 1 97  ? ? ? 
PRD_002182 C61  C61  C 0 1 N N N 10.027 38.391 8.328  5.248   6.812   0.098  THR 13 C    polymer 1 1 98  ? ? ? 
PRD_002182 O20  O20  O 0 1 N N N 9.905  38.562 9.536  5.425   6.876   -1.100 THR 13 O    polymer 1 1 99  ? ? ? 
PRD_002182 C62  C62  C 0 1 N N R 7.855  39.545 7.828  7.190   6.962   1.635  THR 13 CB   polymer 1 1 100 ? ? ? 
PRD_002182 O21  O21  O 0 1 N N N 7.201  38.299 8.111  7.849   7.740   0.634  THR 13 OG1  polymer 1 1 101 ? ? ? 
PRD_002182 C63  C63  C 0 1 N N N 7.059  40.323 6.776  8.226   6.143   2.408  THR 13 CG2  polymer 1 1 102 ? ? ? 
PRD_002182 H1   H1   H 0 1 N N N 10.651 36.937 6.958  4.035   7.419   1.634  SER 1  H    polymer 1 1 103 ? ? ? 
PRD_002182 H2   H2   H 0 1 N N N 9.906  36.831 9.872  3.641   9.265   -0.258 SER 1  HA   polymer 1 1 104 ? ? ? 
PRD_002182 H3   H3   H 0 1 N N N 9.885  34.457 9.759  4.392   7.797   -2.053 SER 1  HB2  polymer 1 1 105 ? ? ? 
PRD_002182 H4   H4   H 0 1 N N N 9.103  35.059 8.259  3.203   6.555   -1.591 SER 1  HB3  polymer 1 1 106 ? ? ? 
PRD_002182 H5   H5   H 0 1 N N N 10.650 33.391 7.858  2.414   7.921   -3.385 SER 1  HG   polymer 1 1 107 ? ? ? 
PRD_002182 H6   H6   H 0 1 N N N 14.412 41.673 13.029 -4.935  6.478   -2.896 ORN 2  H    polymer 1 1 108 ? ? ? 
PRD_002182 H7   H7   H 0 1 N Y N 12.989 41.087 12.486 -4.970  7.828   -1.924 ORN 2  H2   polymer 1 1 109 ? ? ? 
PRD_002182 H8   H8   H 0 1 N N N 15.668 40.390 11.377 -2.941  5.694   -1.802 ORN 2  HA   polymer 1 1 110 ? ? ? 
PRD_002182 H9   H9   H 0 1 N N N 12.851 39.425 10.853 -3.211  8.405   -0.633 ORN 2  HB2  polymer 1 1 111 ? ? ? 
PRD_002182 H10  H10  H 0 1 N N N 14.021 39.514 9.492  -2.833  7.132   0.552  ORN 2  HB3  polymer 1 1 112 ? ? ? 
PRD_002182 H11  H11  H 0 1 N N N 15.535 38.129 11.166 -0.970  6.366   -0.978 ORN 2  HG2  polymer 1 1 113 ? ? ? 
PRD_002182 H12  H12  H 0 1 N N N 13.937 37.684 11.857 -1.290  7.792   -1.994 ORN 2  HG3  polymer 1 1 114 ? ? ? 
PRD_002182 H13  H13  H 0 1 N N N 14.959 37.218 8.977  -0.919  9.248   0.026  ORN 2  HD2  polymer 1 1 115 ? ? ? 
PRD_002182 H14  H14  H 0 1 N N N 14.413 35.987 10.166 -0.455  7.790   0.940  ORN 2  HD3  polymer 1 1 116 ? ? ? 
PRD_002182 H15  H15  H 0 1 N N N 12.753 37.698 8.504  1.037   8.529   -1.536 ORN 2  HE1  polymer 1 1 117 ? ? ? 
PRD_002182 H16  H16  H 0 1 N N N 16.253 41.431 9.498  -5.906  5.200   -1.869 LYS 3  H    polymer 1 1 118 ? ? ? 
PRD_002182 H17  H17  H 0 1 N N N 14.895 43.941 8.895  -5.995  4.059   0.871  LYS 3  HA   polymer 1 1 119 ? ? ? 
PRD_002182 H18  H18  H 0 1 N N N 17.157 42.431 7.514  -8.218  5.726   -0.394 LYS 3  HB2  polymer 1 1 120 ? ? ? 
PRD_002182 H19  H19  H 0 1 N N N 16.498 43.998 6.933  -8.395  4.768   1.096  LYS 3  HB3  polymer 1 1 121 ? ? ? 
PRD_002182 H20  H20  H 0 1 N N N 17.976 43.419 9.531  -6.576  6.077   2.156  LYS 3  HG2  polymer 1 1 122 ? ? ? 
PRD_002182 H21  H21  H 0 1 N N N 18.453 44.518 8.193  -6.398  7.036   0.666  LYS 3  HG3  polymer 1 1 123 ? ? ? 
PRD_002182 H22  H22  H 0 1 N N N 16.267 45.780 8.654  -8.745  7.808   0.884  LYS 3  HD2  polymer 1 1 124 ? ? ? 
PRD_002182 H23  H23  H 0 1 N N N 16.160 44.826 10.172 -8.922  6.849   2.373  LYS 3  HD3  polymer 1 1 125 ? ? ? 
PRD_002182 H24  H24  H 0 1 N N N 17.193 46.885 10.756 -7.103  8.159   3.433  LYS 3  HE2  polymer 1 1 126 ? ? ? 
PRD_002182 H25  H25  H 0 1 N N N 18.507 45.661 10.710 -6.926  9.118   1.944  LYS 3  HE3  polymer 1 1 127 ? ? ? 
PRD_002182 H26  H26  H 0 1 N N N 19.134 47.693 9.603  -8.311  10.212  3.547  LYS 3  HZ1  polymer 1 1 128 ? ? ? 
PRD_002182 H27  H27  H 0 1 N N N 19.074 46.472 8.521  -9.188  9.823   2.207  LYS 3  HZ2  polymer 1 1 129 ? ? ? 
PRD_002182 H28  H28  H 0 1 N N N 17.879 47.585 8.563  -9.353  8.935   3.586  LYS 3  HZ3  polymer 1 1 130 ? ? ? 
PRD_002182 H29  H29  H 0 1 N N N 13.520 44.330 7.166  -7.282  2.025   0.971  GLU 4  H    polymer 1 1 131 ? ? ? 
PRD_002182 H30  H30  H 0 1 N N N 12.324 41.853 6.028  -9.082  1.113   -0.899 GLU 4  HA   polymer 1 1 132 ? ? ? 
PRD_002182 H31  H31  H 0 1 N N N 10.332 43.015 5.762  -7.660  -0.051  -2.621 GLU 4  HB2  polymer 1 1 133 ? ? ? 
PRD_002182 H32  H32  H 0 1 N N N 10.988 43.676 7.298  -7.543  1.723   -2.702 GLU 4  HB3  polymer 1 1 134 ? ? ? 
PRD_002182 H33  H33  H 0 1 N N N 11.296 45.023 4.584  -5.467  1.603   -1.293 GLU 4  HG2  polymer 1 1 135 ? ? ? 
PRD_002182 H34  H34  H 0 1 N N N 9.966  45.370 5.741  -5.563  -0.173  -1.364 GLU 4  HG3  polymer 1 1 136 ? ? ? 
PRD_002182 H35  H35  H 0 1 N N N 12.395 47.809 6.526  -3.360  0.714   -4.159 GLU 4  HE2  polymer 1 1 137 ? ? ? 
PRD_002182 H36  H36  H 0 1 N N N 11.740 41.770 3.800  -7.674  -1.530  -1.608 TYR 5  H    polymer 1 1 138 ? ? ? 
PRD_002182 H37  H37  H 0 1 N N N 13.112 43.766 2.055  -6.913  -2.455  1.084  TYR 5  HA   polymer 1 1 139 ? ? ? 
PRD_002182 H38  H38  H 0 1 N N N 14.444 41.622 2.296  -9.403  -3.472  -0.359 TYR 5  HB2  polymer 1 1 140 ? ? ? 
PRD_002182 H39  H39  H 0 1 N N N 13.063 40.773 1.522  -8.681  -4.241  1.074  TYR 5  HB3  polymer 1 1 141 ? ? ? 
PRD_002182 H40  H40  H 0 1 N N N 15.260 43.774 0.868  -10.502 -1.316  -0.190 TYR 5  HD1  polymer 1 1 142 ? ? ? 
PRD_002182 H41  H41  H 0 1 N N N 13.231 40.396 -0.743 -8.778  -3.166  3.244  TYR 5  HD2  polymer 1 1 143 ? ? ? 
PRD_002182 H42  H42  H 0 1 N N N 16.201 44.268 -1.349 -11.712 0.262   1.261  TYR 5  HE1  polymer 1 1 144 ? ? ? 
PRD_002182 H43  H43  H 0 1 N N N 14.228 40.840 -2.944 -9.985  -1.593  4.703  TYR 5  HE2  polymer 1 1 145 ? ? ? 
PRD_002182 H44  H44  H 0 1 N N N 15.474 42.204 -4.140 -12.461 -0.001  4.152  TYR 5  HH   polymer 1 1 146 ? ? ? 
PRD_002182 H45  H45  H 0 1 N N N 11.707 44.609 0.642  -6.185  -4.887  0.985  ALA 6  H    polymer 1 1 147 ? ? ? 
PRD_002182 H46  H46  H 0 1 N N N 9.178  43.068 0.171  -6.023  -6.473  -1.215 ALA 6  HA   polymer 1 1 148 ? ? ? 
PRD_002182 H47  H47  H 0 1 N N N 8.084  45.225 -0.192 -4.309  -4.003  -1.609 ALA 6  HB1  polymer 1 1 149 ? ? ? 
PRD_002182 H48  H48  H 0 1 N N N 8.811  45.117 1.447  -3.847  -5.551  -2.355 ALA 6  HB2  polymer 1 1 150 ? ? ? 
PRD_002182 H49  H49  H 0 1 N N N 9.628  46.070 0.163  -5.406  -4.797  -2.764 ALA 6  HB3  polymer 1 1 151 ? ? ? 
PRD_002182 H50  H50  H 0 1 N N N 8.788  42.453 -1.801 -3.211  -7.108  -1.545 LEU 7  H    polymer 1 1 152 ? ? ? 
PRD_002182 H51  H51  H 0 1 N N N 9.785  43.896 -4.143 -2.139  -7.069  1.198  LEU 7  HA   polymer 1 1 153 ? ? ? 
PRD_002182 H52  H52  H 0 1 N N N 11.767 42.668 -3.552 -2.938  -9.656  -0.212 LEU 7  HB2  polymer 1 1 154 ? ? ? 
PRD_002182 H53  H53  H 0 1 N N N 10.822 41.156 -3.334 -1.949  -9.574  1.266  LEU 7  HB3  polymer 1 1 155 ? ? ? 
PRD_002182 H54  H54  H 0 1 N N N 10.327 41.124 -5.745 -4.756  -8.409  0.994  LEU 7  HG   polymer 1 1 156 ? ? ? 
PRD_002182 H55  H55  H 0 0 N N N 11.519 42.681 -7.266 -3.783  -10.958 2.361  LEU 7  HD11 polymer 1 1 157 ? ? ? 
PRD_002182 H56  H56  H 0 0 N N N 10.392 43.548 -6.168 -5.442  -10.316 2.422  LEU 7  HD12 polymer 1 1 158 ? ? ? 
PRD_002182 H57  H57  H 0 0 N N N 12.159 43.571 -5.842 -4.764  -10.886 0.878  LEU 7  HD13 polymer 1 1 159 ? ? ? 
PRD_002182 H58  H58  H 0 0 N N N 12.623 40.565 -6.490 -4.588  -8.210  3.460  LEU 7  HD21 polymer 1 1 160 ? ? ? 
PRD_002182 H59  H59  H 0 0 N N N 13.286 41.396 -5.043 -2.929  -8.852  3.399  LEU 7  HD22 polymer 1 1 161 ? ? ? 
PRD_002182 H60  H60  H 0 0 N N N 12.273 39.925 -4.848 -3.303  -7.279  2.655  LEU 7  HD23 polymer 1 1 162 ? ? ? 
PRD_002182 H61  H61  H 0 1 N N N 8.318  43.680 -5.721 0.184   -8.075  1.233  SER 8  H    polymer 1 1 163 ? ? ? 
PRD_002182 H62  H62  H 0 1 N N N 6.673  42.806 -7.076 1.597   -9.079  -0.851 SER 8  HA   polymer 1 1 164 ? ? ? 
PRD_002182 H63  H63  H 0 1 N N N 7.942  40.205 -6.123 0.568   -7.515  -2.420 SER 8  HB2  polymer 1 1 165 ? ? ? 
PRD_002182 H64  H64  H 0 1 N N N 6.783  40.351 -7.487 1.049   -6.129  -1.413 SER 8  HB3  polymer 1 1 166 ? ? ? 
PRD_002182 H65  H65  H 0 1 N N N 8.991  40.475 -8.167 2.594   -6.513  -3.194 SER 8  HG   polymer 1 1 167 ? ? ? 
PRD_002182 H66  H66  H 0 1 N N N 5.712  43.487 -4.500 3.864   -7.250  -1.207 GLY 9  H    polymer 1 1 168 ? ? ? 
PRD_002182 H67  H67  H 0 1 N N N 3.558  43.398 -3.616 4.428   -6.311  1.525  GLY 9  HA2  polymer 1 1 169 ? ? ? 
PRD_002182 H68  H68  H 0 1 N N N 3.217  41.985 -4.671 5.413   -7.691  0.976  GLY 9  HA3  polymer 1 1 170 ? ? ? 
PRD_002182 H69  H69  H 0 1 N N N 6.115  41.662 -2.991 6.659   -5.119  1.586  ARG 10 H    polymer 1 1 171 ? ? ? 
PRD_002182 H70  H70  H 0 1 N N N 4.774  40.052 -0.866 8.386   -4.712  -0.465 ARG 10 HA   polymer 1 1 172 ? ? ? 
PRD_002182 H71  H71  H 0 1 N N N 7.360  39.364 -2.327 7.317   -2.986  -1.959 ARG 10 HB2  polymer 1 1 173 ? ? ? 
PRD_002182 H72  H72  H 0 1 N N N 6.495  38.371 -1.105 6.553   -4.589  -2.082 ARG 10 HB3  polymer 1 1 174 ? ? ? 
PRD_002182 H73  H73  H 0 1 N N N 5.104  39.217 -3.654 4.824   -3.839  -0.420 ARG 10 HG2  polymer 1 1 175 ? ? ? 
PRD_002182 H74  H74  H 0 1 N N N 6.218  37.807 -3.639 5.551   -2.215  -0.449 ARG 10 HG3  polymer 1 1 176 ? ? ? 
PRD_002182 H75  H75  H 0 1 N N N 5.015  36.831 -1.795 5.130   -2.070  -2.888 ARG 10 HD2  polymer 1 1 177 ? ? ? 
PRD_002182 H76  H76  H 0 1 N N N 3.948  38.272 -1.695 4.403   -3.694  -2.859 ARG 10 HD3  polymer 1 1 178 ? ? ? 
PRD_002182 H77  H77  H 0 1 N N N 3.905  36.218 -3.841 3.070   -2.088  -0.957 ARG 10 HE   polymer 1 1 179 ? ? ? 
PRD_002182 H78  H78  H 0 0 N N N 0.586  37.050 -4.428 3.545   -2.362  -4.402 ARG 10 HH11 polymer 1 1 180 ? ? ? 
PRD_002182 H79  H79  H 0 0 N N N 1.876  35.956 -4.805 2.059   -1.704  -4.827 ARG 10 HH12 polymer 1 1 181 ? ? ? 
PRD_002182 H80  H80  H 0 0 N N N 0.919  38.756 -2.916 0.590   -1.017  -3.187 ARG 10 HH21 polymer 1 1 182 ? ? ? 
PRD_002182 H81  H81  H 0 0 N N N 2.463  38.945 -2.154 1.005   -1.174  -1.567 ARG 10 HH22 polymer 1 1 183 ? ? ? 
PRD_002182 H82  H82  H 0 1 N N N 5.917  39.845 1.098  8.398   -1.817  -0.913 GLU 11 H    polymer 1 1 184 ? ? ? 
PRD_002182 H83  H83  H 0 1 N N N 8.458  41.345 1.301  7.954   -0.707  1.779  GLU 11 HA   polymer 1 1 185 ? ? ? 
PRD_002182 H84  H84  H 0 1 N N N 6.627  42.899 2.026  10.734  -0.945  0.541  GLU 11 HB2  polymer 1 1 186 ? ? ? 
PRD_002182 H85  H85  H 0 1 N N N 6.215  41.725 3.321  10.346  0.040   1.972  GLU 11 HB3  polymer 1 1 187 ? ? ? 
PRD_002182 H86  H86  H 0 1 N N N 8.323  42.014 4.382  9.546   -1.988  3.152  GLU 11 HG2  polymer 1 1 188 ? ? ? 
PRD_002182 H87  H87  H 0 1 N N N 8.985  42.916 2.977  9.934   -2.974  1.722  GLU 11 HG3  polymer 1 1 189 ? ? ? 
PRD_002182 H88  H88  H 0 1 N N N 8.037  45.748 4.638  12.913  -3.269  3.841  GLU 11 HE2  polymer 1 1 190 ? ? ? 
PRD_002182 H89  H89  H 0 1 N N N 9.894  40.227 2.232  8.443   1.783   1.775  LEU 12 H    polymer 1 1 191 ? ? ? 
PRD_002182 H90  H90  H 0 1 N N N 9.238  37.763 3.707  9.232   3.345   -0.294 LEU 12 HA   polymer 1 1 192 ? ? ? 
PRD_002182 H91  H91  H 0 1 N N N 11.958 39.047 3.360  7.449   3.500   -1.955 LEU 12 HB2  polymer 1 1 193 ? ? ? 
PRD_002182 H92  H92  H 0 1 N N N 11.560 37.335 3.730  7.935   1.794   -1.808 LEU 12 HB3  polymer 1 1 194 ? ? ? 
PRD_002182 H93  H93  H 0 1 N N N 11.314 38.787 1.076  5.600   3.031   -0.287 LEU 12 HG   polymer 1 1 195 ? ? ? 
PRD_002182 H94  H94  H 0 0 N N N 12.885 37.006 0.379  5.611   1.347   -2.832 LEU 12 HD11 polymer 1 1 196 ? ? ? 
PRD_002182 H95  H95  H 0 0 N N N 13.548 37.989 1.728  4.163   1.854   -1.931 LEU 12 HD12 polymer 1 1 197 ? ? ? 
PRD_002182 H96  H96  H 0 0 N N N 12.879 36.354 2.053  5.185   3.072   -2.732 LEU 12 HD13 polymer 1 1 198 ? ? ? 
PRD_002182 H97  H97  H 0 0 N N N 10.435 36.646 0.187  6.574   1.034   0.764  LEU 12 HD21 polymer 1 1 199 ? ? ? 
PRD_002182 H98  H98  H 0 0 N N N 10.398 35.971 1.851  4.999   0.625   0.041  LEU 12 HD22 polymer 1 1 200 ? ? ? 
PRD_002182 H99  H99  H 0 0 N N N 9.331  37.349 1.417  6.505   0.160   -0.785 LEU 12 HD23 polymer 1 1 201 ? ? ? 
PRD_002182 H100 H100 H 0 1 N N N 8.790  37.857 5.825  6.961   5.139   -0.833 THR 13 H    polymer 1 1 202 ? ? ? 
PRD_002182 H101 H101 H 0 1 N N N 9.818  40.255 7.300  5.617   5.490   1.734  THR 13 HA   polymer 1 1 203 ? ? ? 
PRD_002182 H102 H102 H 0 1 N N N 7.907  40.153 8.744  6.664   7.624   2.323  THR 13 HB   polymer 1 1 204 ? ? ? 
PRD_002182 H103 H103 H 0 1 N N N 6.316  38.467 8.413  7.252   8.286   0.104  THR 13 HG1  polymer 1 1 205 ? ? ? 
PRD_002182 H104 H104 H 0 0 N N N 6.037  40.497 7.143  8.752   5.480   1.721  THR 13 HG21 polymer 1 1 206 ? ? ? 
PRD_002182 H105 H105 H 0 0 N N N 7.549  41.289 6.586  8.940   6.815   2.883  THR 13 HG22 polymer 1 1 207 ? ? ? 
PRD_002182 H106 H106 H 0 0 N N N 7.019  39.742 5.843  7.723   5.549   3.172  THR 13 HG23 polymer 1 1 208 ? ? ? 
# 
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_002182 N1  C1   SING N N 1   
PRD_002182 N1  H1   SING N N 2   
PRD_002182 C1  C2   SING N N 3   
PRD_002182 C1  C3   SING N N 4   
PRD_002182 C1  H2   SING N N 5   
PRD_002182 C2  O1   DOUB N N 6   
PRD_002182 C3  O2   SING N N 7   
PRD_002182 C3  H3   SING N N 8   
PRD_002182 C3  H4   SING N N 9   
PRD_002182 O2  H5   SING N N 10  
PRD_002182 N2  C4   SING N N 11  
PRD_002182 N2  H6   SING N N 12  
PRD_002182 N2  H7   SING N N 13  
PRD_002182 C4  C5   SING N N 14  
PRD_002182 C4  C8   SING N N 15  
PRD_002182 C4  H8   SING N N 16  
PRD_002182 C5  C6   SING N N 17  
PRD_002182 C5  H9   SING N N 18  
PRD_002182 C5  H10  SING N N 19  
PRD_002182 C6  C7   SING N N 20  
PRD_002182 C6  H11  SING N N 21  
PRD_002182 C6  H12  SING N N 22  
PRD_002182 C7  N3   SING N N 23  
PRD_002182 C7  H13  SING N N 24  
PRD_002182 C7  H14  SING N N 25  
PRD_002182 N3  H15  SING N N 26  
PRD_002182 C8  O3   DOUB N N 27  
PRD_002182 N4  C9   SING N N 28  
PRD_002182 N4  H16  SING N N 29  
PRD_002182 C9  C10  SING N N 30  
PRD_002182 C9  C11  SING N N 31  
PRD_002182 C9  H17  SING N N 32  
PRD_002182 C10 O4   DOUB N N 33  
PRD_002182 C11 C12  SING N N 34  
PRD_002182 C11 H18  SING N N 35  
PRD_002182 C11 H19  SING N N 36  
PRD_002182 C12 C13  SING N N 37  
PRD_002182 C12 H20  SING N N 38  
PRD_002182 C12 H21  SING N N 39  
PRD_002182 C13 C14  SING N N 40  
PRD_002182 C13 H22  SING N N 41  
PRD_002182 C13 H23  SING N N 42  
PRD_002182 C14 N5   SING N N 43  
PRD_002182 C14 H24  SING N N 44  
PRD_002182 C14 H25  SING N N 45  
PRD_002182 N5  H26  SING N N 46  
PRD_002182 N5  H27  SING N N 47  
PRD_002182 N5  H28  SING N N 48  
PRD_002182 N6  C15  SING N N 49  
PRD_002182 N6  H29  SING N N 50  
PRD_002182 C15 C16  SING N N 51  
PRD_002182 C15 C17  SING N N 52  
PRD_002182 C15 H30  SING N N 53  
PRD_002182 C16 O5   DOUB N N 54  
PRD_002182 C17 C18  SING N N 55  
PRD_002182 C17 H31  SING N N 56  
PRD_002182 C17 H32  SING N N 57  
PRD_002182 C18 C19  SING N N 58  
PRD_002182 C18 H33  SING N N 59  
PRD_002182 C18 H34  SING N N 60  
PRD_002182 C19 O6   DOUB N N 61  
PRD_002182 C19 O7   SING N N 62  
PRD_002182 O7  H35  SING N N 63  
PRD_002182 N7  C20  SING N N 64  
PRD_002182 N7  H36  SING N N 65  
PRD_002182 C20 C21  SING N N 66  
PRD_002182 C20 C22  SING N N 67  
PRD_002182 C20 H37  SING N N 68  
PRD_002182 C21 O8   DOUB N N 69  
PRD_002182 C22 C23  SING N N 70  
PRD_002182 C22 H38  SING N N 71  
PRD_002182 C22 H39  SING N N 72  
PRD_002182 C23 C24  DOUB Y N 73  
PRD_002182 C23 C25  SING Y N 74  
PRD_002182 C24 C26  SING Y N 75  
PRD_002182 C24 H40  SING N N 76  
PRD_002182 C25 C27  DOUB Y N 77  
PRD_002182 C25 H41  SING N N 78  
PRD_002182 C26 C28  DOUB Y N 79  
PRD_002182 C26 H42  SING N N 80  
PRD_002182 C27 C28  SING Y N 81  
PRD_002182 C27 H43  SING N N 82  
PRD_002182 C28 O9   SING N N 83  
PRD_002182 O9  H44  SING N N 84  
PRD_002182 N8  C29  SING N N 85  
PRD_002182 N8  H45  SING N N 86  
PRD_002182 C29 C30  SING N N 87  
PRD_002182 C29 C31  SING N N 88  
PRD_002182 C29 H46  SING N N 89  
PRD_002182 C30 O10  DOUB N N 90  
PRD_002182 C31 H47  SING N N 91  
PRD_002182 C31 H48  SING N N 92  
PRD_002182 C31 H49  SING N N 93  
PRD_002182 N9  C32  SING N N 94  
PRD_002182 N9  H50  SING N N 95  
PRD_002182 C32 C33  SING N N 96  
PRD_002182 C32 C34  SING N N 97  
PRD_002182 C32 H51  SING N N 98  
PRD_002182 C33 O11  DOUB N N 99  
PRD_002182 C34 C35  SING N N 100 
PRD_002182 C34 H52  SING N N 101 
PRD_002182 C34 H53  SING N N 102 
PRD_002182 C35 C36  SING N N 103 
PRD_002182 C35 C37  SING N N 104 
PRD_002182 C35 H54  SING N N 105 
PRD_002182 C36 H55  SING N N 106 
PRD_002182 C36 H56  SING N N 107 
PRD_002182 C36 H57  SING N N 108 
PRD_002182 C37 H58  SING N N 109 
PRD_002182 C37 H59  SING N N 110 
PRD_002182 C37 H60  SING N N 111 
PRD_002182 N10 C38  SING N N 112 
PRD_002182 N10 H61  SING N N 113 
PRD_002182 C38 C39  SING N N 114 
PRD_002182 C38 C40  SING N N 115 
PRD_002182 C38 H62  SING N N 116 
PRD_002182 C39 O12  DOUB N N 117 
PRD_002182 C40 O13  SING N N 118 
PRD_002182 C40 H63  SING N N 119 
PRD_002182 C40 H64  SING N N 120 
PRD_002182 O13 H65  SING N N 121 
PRD_002182 N11 C41  SING N N 122 
PRD_002182 N11 H66  SING N N 123 
PRD_002182 C41 C42  SING N N 124 
PRD_002182 C41 H67  SING N N 125 
PRD_002182 C41 H68  SING N N 126 
PRD_002182 C42 O14  DOUB N N 127 
PRD_002182 N12 C43  SING N N 128 
PRD_002182 N12 H69  SING N N 129 
PRD_002182 C43 C44  SING N N 130 
PRD_002182 C43 C45  SING N N 131 
PRD_002182 C43 H70  SING N N 132 
PRD_002182 C44 O15  DOUB N N 133 
PRD_002182 C45 C46  SING N N 134 
PRD_002182 C45 H71  SING N N 135 
PRD_002182 C45 H72  SING N N 136 
PRD_002182 C46 C47  SING N N 137 
PRD_002182 C46 H73  SING N N 138 
PRD_002182 C46 H74  SING N N 139 
PRD_002182 C47 N13  SING N N 140 
PRD_002182 C47 H75  SING N N 141 
PRD_002182 C47 H76  SING N N 142 
PRD_002182 N13 C48  SING N N 143 
PRD_002182 N13 H77  SING N N 144 
PRD_002182 C48 N14  SING N N 145 
PRD_002182 C48 N15  DOUB N N 146 
PRD_002182 N14 H78  SING N N 147 
PRD_002182 N14 H79  SING N N 148 
PRD_002182 N15 H80  SING N N 149 
PRD_002182 N15 H81  SING N N 150 
PRD_002182 N16 C49  SING N N 151 
PRD_002182 N16 H82  SING N N 152 
PRD_002182 C49 C50  SING N N 153 
PRD_002182 C49 C51  SING N N 154 
PRD_002182 C49 H83  SING N N 155 
PRD_002182 C50 O16  DOUB N N 156 
PRD_002182 C51 C52  SING N N 157 
PRD_002182 C51 H84  SING N N 158 
PRD_002182 C51 H85  SING N N 159 
PRD_002182 C52 C53  SING N N 160 
PRD_002182 C52 H86  SING N N 161 
PRD_002182 C52 H87  SING N N 162 
PRD_002182 C53 O17  DOUB N N 163 
PRD_002182 C53 O18  SING N N 164 
PRD_002182 O18 H88  SING N N 165 
PRD_002182 N17 C54  SING N N 166 
PRD_002182 N17 H89  SING N N 167 
PRD_002182 C54 C55  SING N N 168 
PRD_002182 C54 C56  SING N N 169 
PRD_002182 C54 H90  SING N N 170 
PRD_002182 C55 O19  DOUB N N 171 
PRD_002182 C56 C57  SING N N 172 
PRD_002182 C56 H91  SING N N 173 
PRD_002182 C56 H92  SING N N 174 
PRD_002182 C57 C58  SING N N 175 
PRD_002182 C57 C59  SING N N 176 
PRD_002182 C57 H93  SING N N 177 
PRD_002182 C58 H94  SING N N 178 
PRD_002182 C58 H95  SING N N 179 
PRD_002182 C58 H96  SING N N 180 
PRD_002182 C59 H97  SING N N 181 
PRD_002182 C59 H98  SING N N 182 
PRD_002182 C59 H99  SING N N 183 
PRD_002182 N18 C60  SING N N 184 
PRD_002182 N18 H100 SING N N 185 
PRD_002182 C60 C61  SING N N 186 
PRD_002182 C60 C62  SING N N 187 
PRD_002182 C60 H101 SING N N 188 
PRD_002182 C61 O20  DOUB N N 189 
PRD_002182 C62 O21  SING N N 190 
PRD_002182 C62 C63  SING N N 191 
PRD_002182 C62 H102 SING N N 192 
PRD_002182 O21 H103 SING N N 193 
PRD_002182 C63 H104 SING N N 194 
PRD_002182 C63 H105 SING N N 195 
PRD_002182 C63 H106 SING N N 196 
PRD_002182 C2  N3   SING N N 197 
PRD_002182 N1  C61  SING N N 198 
PRD_002182 C8  N4   SING N N 199 
PRD_002182 C10 N6   SING N N 200 
PRD_002182 C16 N7   SING N N 201 
PRD_002182 C21 N8   SING N N 202 
PRD_002182 C30 N9   SING N N 203 
PRD_002182 C33 N10  SING N N 204 
PRD_002182 C39 N11  SING N N 205 
PRD_002182 C42 N12  SING N N 206 
PRD_002182 C44 N16  SING N N 207 
PRD_002182 C50 N17  SING N N 208 
PRD_002182 C55 N18  SING N N 209 
# 
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_002182 SMILES           ACDLabs              12.01 "N1C(C(=O)NCCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)C(O)C)CC(C)C)CCC(=O)O)CCCN/C(N)=[NH2+])CO)CC(C)C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])CO"                                                                                                                                                                                                                                                                                                                                                                                                                    
PRD_002182 InChI            InChI                1.06  "InChI=1S/C63H104N18O21/c1-31(2)25-42-60(100)79-46(30-83)54(94)70-28-47(86)72-38(13-10-24-69-63(66)67)55(95)74-40(18-20-48(87)88)57(97)77-43(26-32(3)4)61(101)81-50(34(6)84)62(102)80-45(29-82)53(93)68-23-9-11-37(65)52(92)73-39(12-7-8-22-64)56(96)75-41(19-21-49(89)90)58(98)78-44(27-35-14-16-36(85)17-15-35)59(99)71-33(5)51(91)76-42/h14-17,31-34,37-46,50,82-85H,7-13,18-30,64-65H2,1-6H3,(H,68,93)(H,70,94)(H,71,99)(H,72,86)(H,73,92)(H,74,95)(H,75,96)(H,76,91)(H,77,97)(H,78,98)(H,79,100)(H,80,102)(H,81,101)(H,87,88)(H,89,90)(H4,66,67,69)/p+2/t33-,34+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1" 
PRD_002182 InChIKey         InChI                1.06  MVYYPBDINJQYNN-LEJCXFRXSA-P                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_002182 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CO)NC1=O)[C@@H](C)O"                                                                                                                                                                                                                                                                                                                                                               
PRD_002182 SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](N)CCCNC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CO)NC1=O)[CH](C)O"                                                                                                                                                                                                                                                                                                                                                                                
PRD_002182 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)[C@@H](C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C"                                                                                                                                                                                                                                                                                                                                                               
PRD_002182 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)C(C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)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_002182 "SYSTEMATIC NAME" ACDLabs              12.01 "[amino({3-[(3R,6R,9S,12R,15S,21R,24R,27S,30R,33S,36R,39S)-39-amino-36-(4-ammoniobutyl)-12,33-bis(2-carboxyethyl)-30-(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(hydroxymethyl)-27-methyl-9,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclodotetracontan-15-yl]propyl}amino)methylidene]ammonium"                                
PRD_002182 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[[3-[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S)-36-(4-azaniumylbutyl)-39-azanyl-3,21-bis(hydroxymethyl)-12,33-bis(3-hydroxy-3-oxopropyl)-30-[(4-hydroxyphenyl)methyl]-27-methyl-9,24-bis(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclodotetracont-15-yl]propylamino]-azanyl-methylidene]azanium" 
# 
