data_PRDCC_000818
# 
_chem_comp.id                                    PRD_000818 
_chem_comp.name                                  "ALKIDNLD peptide" 
_chem_comp.formula                               "C39 H67 N10 O13" 
_chem_comp.formula_weight                        884.008 
_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_000818 N1  N1  N 0 1 N N N 9.640  -53.634 2.767  -0.598 -3.877 -0.571 ALA 1 N    polymer 1 1 1   ? ? ? 
PRD_000818 C1  C1  C 0 1 N N S 10.222 -53.504 4.133  -1.914 -3.822 0.103  ALA 1 CA   polymer 1 1 2   ? ? ? 
PRD_000818 C2  C2  C 0 1 N N N 9.435  -52.586 5.089  -2.843 -2.987 -0.748 ALA 1 C    polymer 1 1 3   ? ? ? 
PRD_000818 O1  O1  O 0 1 N N N 9.944  -52.227 6.196  -2.529 -2.681 -1.878 ALA 1 O    polymer 1 1 4   ? ? ? 
PRD_000818 C3  C3  C 0 1 N N N 11.728 -53.008 4.022  -1.758 -3.157 1.473  ALA 1 CB   polymer 1 1 5   ? ? ? 
PRD_000818 N2  N2  N 0 1 N N N 8.218  -52.174 4.703  -4.031 -2.593 -0.213 LEU 2 N    polymer 1 1 6   ? ? ? 
PRD_000818 C4  C4  C 0 1 N N S 7.346  -51.223 5.474  -4.869 -1.686 -1.024 LEU 2 CA   polymer 1 1 7   ? ? ? 
PRD_000818 C5  C5  C 0 1 N N N 7.832  -49.781 5.509  -4.855 -0.321 -0.381 LEU 2 C    polymer 1 1 8   ? ? ? 
PRD_000818 O2  O2  O 0 1 N N N 7.472  -48.998 6.408  -5.711 -0.022 0.426  LEU 2 O    polymer 1 1 9   ? ? ? 
PRD_000818 C6  C6  C 0 1 N N N 7.094  -51.683 6.918  -6.303 -2.219 -1.060 LEU 2 CB   polymer 1 1 10  ? ? ? 
PRD_000818 C7  C7  C 0 1 N N N 6.055  -50.876 7.716  -6.325 -3.577 -1.765 LEU 2 CG   polymer 1 1 11  ? ? ? 
PRD_000818 C8  C8  C 0 1 N N N 4.754  -50.741 6.970  -7.725 -4.183 -1.660 LEU 2 CD1  polymer 1 1 12  ? ? ? 
PRD_000818 C9  C9  C 0 1 N N N 5.803  -51.498 9.137  -5.957 -3.392 -3.238 LEU 2 CD2  polymer 1 1 13  ? ? ? 
PRD_000818 N3  N3  N 0 1 N N N 8.654  -49.425 4.531  -3.863 0.553  -0.713 LYS 3 N    polymer 1 1 14  ? ? ? 
PRD_000818 C10 C10 C 0 1 N N S 9.304  -48.088 4.514  -3.842 1.831  0.035  LYS 3 CA   polymer 1 1 15  ? ? ? 
PRD_000818 C11 C11 C 0 1 N N N 8.827  -47.432 3.262  -2.984 2.807  -0.734 LYS 3 C    polymer 1 1 16  ? ? ? 
PRD_000818 O3  O3  O 0 1 N N N 8.485  -48.133 2.312  -2.663 2.560  -1.877 LYS 3 O    polymer 1 1 17  ? ? ? 
PRD_000818 C12 C12 C 0 1 N N N 10.830 -48.227 4.396  -3.226 1.599  1.419  LYS 3 CB   polymer 1 1 18  ? ? ? 
PRD_000818 C13 C13 C 0 1 N N N 11.531 -49.062 5.459  -4.130 0.669  2.230  LYS 3 CG   polymer 1 1 19  ? ? ? 
PRD_000818 C14 C14 C 0 1 N N N 11.379 -48.409 6.846  -3.515 0.437  3.612  LYS 3 CD   polymer 1 1 20  ? ? ? 
PRD_000818 C15 C15 C 0 1 N N N 11.816 -49.405 7.918  -4.419 -0.493 4.423  LYS 3 CE   polymer 1 1 21  ? ? ? 
PRD_000818 N4  N4  N 1 1 N N N 11.965 -48.809 9.268  -3.829 -0.716 5.750  LYS 3 NZ   polymer 1 1 22  ? ? ? 
PRD_000818 N5  N5  N 0 1 N N N 8.827  -46.099 3.228  -2.586 3.958  -0.129 ILE 4 N    polymer 1 1 23  ? ? ? 
PRD_000818 C16 C16 C 0 1 N N S 8.278  -45.353 2.076  -1.640 4.809  -0.880 ILE 4 CA   polymer 1 1 24  ? ? ? 
PRD_000818 C17 C17 C 0 1 N N N 9.111  -45.692 0.839  -0.302 4.773  -0.179 ILE 4 C    polymer 1 1 25  ? ? ? 
PRD_000818 O4  O4  O 0 1 N N N 8.577  -45.781 -0.320 -0.031 5.605  0.660  ILE 4 O    polymer 1 1 26  ? ? ? 
PRD_000818 C18 C18 C 0 1 N N S 8.232  -43.818 2.395  -2.162 6.246  -0.919 ILE 4 CB   polymer 1 1 27  ? ? ? 
PRD_000818 C19 C19 C 0 1 N N N 7.121  -43.113 1.605  -3.510 6.279  -1.642 ILE 4 CG1  polymer 1 1 28  ? ? ? 
PRD_000818 C20 C20 C 0 1 N N N 9.573  -43.187 2.209  -1.162 7.132  -1.665 ILE 4 CG2  polymer 1 1 29  ? ? ? 
PRD_000818 C21 C21 C 0 1 N N N 5.806  -43.230 2.353  -4.092 7.693  -1.572 ILE 4 CD1  polymer 1 1 30  ? ? ? 
PRD_000818 N6  N6  N 0 1 N N N 10.424 -45.907 1.069  0.577  3.786  -0.510 ASP 5 N    polymer 1 1 31  ? ? ? 
PRD_000818 C22 C22 C 0 1 N N S 11.356 -46.125 -0.046 1.823  3.724  0.287  ASP 5 CA   polymer 1 1 32  ? ? ? 
PRD_000818 C23 C23 C 0 1 N N N 11.554 -47.578 -0.308 2.830  2.900  -0.481 ASP 5 C    polymer 1 1 33  ? ? ? 
PRD_000818 O5  O5  O 0 1 N N N 12.388 -47.919 -1.178 2.627  2.619  -1.642 ASP 5 O    polymer 1 1 34  ? ? ? 
PRD_000818 C24 C24 C 0 1 N N N 12.764 -45.480 0.097  1.535  3.043  1.629  ASP 5 CB   polymer 1 1 35  ? ? ? 
PRD_000818 C25 C25 C 0 1 N N N 13.418 -45.733 1.482  0.915  1.692  1.384  ASP 5 CG   polymer 1 1 36  ? ? ? 
PRD_000818 O6  O6  O 0 1 N N N 14.583 -45.266 1.755  0.819  1.266  0.257  ASP 5 OD1  polymer 1 1 37  ? ? ? 
PRD_000818 O7  O7  O 0 1 N N N 12.770 -46.371 2.323  0.470  0.961  2.418  ASP 5 OD2  polymer 1 1 38  ? ? ? 
PRD_000818 N7  N7  N 0 1 N N N 10.887 -48.421 0.480  3.960  2.488  0.155  ASN 6 N    polymer 1 1 39  ? ? ? 
PRD_000818 C26 C26 C 0 1 N N S 10.958 -49.870 0.263  4.856  1.580  -0.591 ASN 6 CA   polymer 1 1 40  ? ? ? 
PRD_000818 C27 C27 C 0 1 N N N 9.716  -50.456 0.906  4.787  0.212  0.041  ASN 6 C    polymer 1 1 41  ? ? ? 
PRD_000818 O8  O8  O 0 1 N N N 9.666  -50.819 2.107  5.560  -0.088 0.926  ASN 6 O    polymer 1 1 42  ? ? ? 
PRD_000818 C28 C28 C 0 1 N N N 12.256 -50.464 0.816  6.291  2.107  -0.516 ASN 6 CB   polymer 1 1 43  ? ? ? 
PRD_000818 C29 C29 C 0 1 N N N 12.412 -51.949 0.457  6.377  3.431  -1.232 ASN 6 CG   polymer 1 1 44  ? ? ? 
PRD_000818 O9  O9  O 0 1 N N N 11.444 -52.615 0.126  5.389  3.906  -1.750 ASN 6 OD1  polymer 1 1 45  ? ? ? 
PRD_000818 N8  N8  N 0 1 N N N 13.634 -52.453 0.531  7.553  4.087  -1.295 ASN 6 ND2  polymer 1 1 46  ? ? ? 
PRD_000818 N9  N9  N 0 1 N N N 8.665  -50.460 0.107  3.839  -0.664 -0.396 LEU 7 N    polymer 1 1 47  ? ? ? 
PRD_000818 C30 C30 C 0 1 N N S 7.327  -50.776 0.654  3.742  -1.944 0.341  LEU 7 CA   polymer 1 1 48  ? ? ? 
PRD_000818 C31 C31 C 0 1 N N N 7.316  -52.232 1.165  2.964  -2.917 -0.510 LEU 7 C    polymer 1 1 49  ? ? ? 
PRD_000818 O10 O10 O 0 1 N N N 6.714  -52.529 2.205  2.758  -2.673 -1.679 LEU 7 O    polymer 1 1 50  ? ? ? 
PRD_000818 C32 C32 C 0 1 N N N 6.240  -50.530 -0.415 2.992  -1.715 1.658  LEU 7 CB   polymer 1 1 51  ? ? ? 
PRD_000818 C33 C33 C 0 1 N N N 5.843  -49.033 -0.585 3.842  -0.843 2.584  LEU 7 CG   polymer 1 1 52  ? ? ? 
PRD_000818 C34 C34 C 0 1 N N N 4.750  -48.937 -1.665 3.043  -0.511 3.846  LEU 7 CD1  polymer 1 1 53  ? ? ? 
PRD_000818 C35 C35 C 0 1 N N N 5.346  -48.306 0.688  5.114  -1.600 2.971  LEU 7 CD2  polymer 1 1 54  ? ? ? 
PRD_000818 N10 N10 N 0 1 N N N 8.058  -53.090 0.482  2.503  -4.068 0.055  ASP 8 N    polymer 1 1 55  ? ? ? 
PRD_000818 C36 C36 C 0 1 N N S 8.241  -54.494 0.950  1.630  -4.914 -0.785 ASP 8 CA   polymer 1 1 56  ? ? ? 
PRD_000818 C37 C37 C 0 1 N N N 8.756  -54.576 2.398  0.237  -4.888 -0.201 ASP 8 C    polymer 1 1 57  ? ? ? 
PRD_000818 O11 O11 O 0 1 N N N 8.353  -55.493 3.156  -0.113 -5.746 0.580  ASP 8 O    polymer 1 1 58  ? ? ? 
PRD_000818 C38 C38 C 0 1 N N N 9.160  -55.262 -0.008 2.161  -6.348 -0.793 ASP 8 CB   polymer 1 1 59  ? ? ? 
PRD_000818 C39 C39 C 0 1 N N N 8.427  -55.764 -1.260 3.510  -6.381 -1.463 ASP 8 CG   polymer 1 1 60  ? ? ? 
PRD_000818 O12 O12 O 0 1 N N N 7.170  -55.755 -1.260 3.997  -5.361 -1.890 ASP 8 OD1  polymer 1 1 61  ? ? ? 
PRD_000818 O13 O13 O 0 1 N N N 9.122  -56.151 -2.249 4.170  -7.543 -1.586 ASP 8 OD2  polymer 1 1 62  ? ? ? 
PRD_000818 H1  H1  H 0 1 N N N 9.928  -52.972 2.075  -0.344 -3.222 -1.250 ALA 1 H    polymer 1 1 63  ? ? ? 
PRD_000818 H2  H2  H 0 1 N N N 10.249 -54.505 4.587  -2.327 -4.820 0.220  ALA 1 HA   polymer 1 1 64  ? ? ? 
PRD_000818 H3  H3  H 0 1 N N N 12.158 -52.912 5.030  -1.373 -2.145 1.345  ALA 1 HB1  polymer 1 1 65  ? ? ? 
PRD_000818 H4  H4  H 0 1 N N N 12.312 -53.738 3.442  -2.728 -3.116 1.970  ALA 1 HB2  polymer 1 1 66  ? ? ? 
PRD_000818 H5  H5  H 0 1 N N N 11.756 -52.031 3.517  -1.063 -3.736 2.081  ALA 1 HB3  polymer 1 1 67  ? ? ? 
PRD_000818 H6  H6  H 0 1 N N N 7.864  -52.526 3.837  -4.323 -2.905 0.663  LEU 2 H    polymer 1 1 68  ? ? ? 
PRD_000818 H7  H7  H 0 1 N N N 6.366  -51.213 4.974  -4.468 -1.620 -2.032 LEU 2 HA   polymer 1 1 69  ? ? ? 
PRD_000818 H8  H8  H 0 1 N N N 6.752  -52.728 6.883  -6.674 -2.333 -0.041 LEU 2 HB2  polymer 1 1 70  ? ? ? 
PRD_000818 H9  H9  H 0 1 N N N 8.050  -51.628 7.460  -6.938 -1.518 -1.602 LEU 2 HB3  polymer 1 1 71  ? ? ? 
PRD_000818 H10 H10 H 0 1 N N N 6.465  -49.867 7.870  -5.604 -4.244 -1.291 LEU 2 HG   polymer 1 1 72  ? ? ? 
PRD_000818 H11 H11 H 0 0 N N N 4.043  -50.159 7.575  -8.433 -3.561 -2.208 LEU 2 HD11 polymer 1 1 73  ? ? ? 
PRD_000818 H12 H12 H 0 0 N N N 4.931  -50.225 6.015  -7.719 -5.187 -2.085 LEU 2 HD12 polymer 1 1 74  ? ? ? 
PRD_000818 H13 H13 H 0 0 N N N 4.338  -51.740 6.775  -8.022 -4.234 -0.612 LEU 2 HD13 polymer 1 1 75  ? ? ? 
PRD_000818 H14 H14 H 0 0 N N N 5.057  -50.895 9.675  -4.959 -2.960 -3.313 LEU 2 HD21 polymer 1 1 76  ? ? ? 
PRD_000818 H15 H15 H 0 0 N N N 5.431  -52.527 9.026  -5.973 -4.360 -3.740 LEU 2 HD22 polymer 1 1 77  ? ? ? 
PRD_000818 H16 H16 H 0 0 N N N 6.745  -51.508 9.705  -6.678 -2.726 -3.712 LEU 2 HD23 polymer 1 1 78  ? ? ? 
PRD_000818 H17 H17 H 0 1 N N N 8.841  -50.069 3.789  -3.208 0.358  -1.408 LYS 3 H    polymer 1 1 79  ? ? ? 
PRD_000818 H18 H18 H 0 1 N N N 9.035  -47.499 5.403  -4.848 2.226  0.139  LYS 3 HA   polymer 1 1 80  ? ? ? 
PRD_000818 H19 H19 H 0 1 N N N 11.047 -48.683 3.419  -2.242 1.143  1.307  LYS 3 HB2  polymer 1 1 81  ? ? ? 
PRD_000818 H20 H20 H 0 1 N N N 11.259 -47.215 4.432  -3.128 2.553  1.937  LYS 3 HB3  polymer 1 1 82  ? ? ? 
PRD_000818 H21 H21 H 0 1 N N N 11.085 -50.067 5.482  -5.114 1.124  2.342  LYS 3 HG2  polymer 1 1 83  ? ? ? 
PRD_000818 H22 H22 H 0 1 N N N 12.600 -49.140 5.211  -4.228 -0.285 1.712  LYS 3 HG3  polymer 1 1 84  ? ? ? 
PRD_000818 H23 H23 H 0 1 N N N 12.009 -47.509 6.900  -2.531 -0.019 3.500  LYS 3 HD2  polymer 1 1 85  ? ? ? 
PRD_000818 H24 H24 H 0 1 N N N 10.327 -48.131 7.009  -3.417 1.391  4.130  LYS 3 HD3  polymer 1 1 86  ? ? ? 
PRD_000818 H25 H25 H 0 1 N N N 11.064 -50.206 7.974  -5.403 -0.038 4.535  LYS 3 HE2  polymer 1 1 87  ? ? ? 
PRD_000818 H26 H26 H 0 1 N N N 12.785 -49.832 7.619  -4.517 -1.447 3.905  LYS 3 HE3  polymer 1 1 88  ? ? ? 
PRD_000818 H27 H27 H 0 1 N N N 12.252 -49.516 9.915  -3.738 0.167  6.229  LYS 3 HZ1  polymer 1 1 89  ? ? ? 
PRD_000818 H28 H28 H 0 1 N N N 12.654 -48.085 9.238  -4.425 -1.329 6.285  LYS 3 HZ2  polymer 1 1 90  ? ? ? 
PRD_000818 H29 H29 H 0 1 N N N 11.090 -48.424 9.561  -2.918 -1.137 5.646  LYS 3 HZ3  polymer 1 1 91  ? ? ? 
PRD_000818 H30 H30 H 0 1 N N N 9.208  -45.591 4.001  -2.916 4.217  0.750  ILE 4 H    polymer 1 1 92  ? ? ? 
PRD_000818 H31 H31 H 0 1 N N N 7.246  -45.688 1.896  -1.526 4.422  -1.890 ILE 4 HA   polymer 1 1 93  ? ? ? 
PRD_000818 H32 H32 H 0 1 N N N 7.972  -43.728 3.460  -2.286 6.616  0.099  ILE 4 HB   polymer 1 1 94  ? ? ? 
PRD_000818 H33 H33 H 0 0 N N N 7.378  -42.051 1.482  -3.371 5.994  -2.684 ILE 4 HG12 polymer 1 1 95  ? ? ? 
PRD_000818 H34 H34 H 0 0 N N N 7.022  -43.583 0.616  -4.196 5.580  -1.163 ILE 4 HG13 polymer 1 1 96  ? ? ? 
PRD_000818 H35 H35 H 0 0 N N N 9.509  -42.113 2.440  -1.105 6.818  -2.707 ILE 4 HG21 polymer 1 1 97  ? ? ? 
PRD_000818 H36 H36 H 0 0 N N N 10.299 -43.664 2.884  -1.490 8.171  -1.616 ILE 4 HG22 polymer 1 1 98  ? ? ? 
PRD_000818 H37 H37 H 0 0 N N N 9.899  -43.319 1.167  -0.179 7.040  -1.203 ILE 4 HG23 polymer 1 1 99  ? ? ? 
PRD_000818 H38 H38 H 0 0 N N N 5.013  -42.723 1.783  -3.406 8.392  -2.051 ILE 4 HD11 polymer 1 1 100 ? ? ? 
PRD_000818 H39 H39 H 0 0 N N N 5.548  -44.292 2.476  -5.052 7.716  -2.087 ILE 4 HD12 polymer 1 1 101 ? ? ? 
PRD_000818 H40 H40 H 0 0 N N N 5.904  -42.759 3.342  -4.232 7.977  -0.530 ILE 4 HD13 polymer 1 1 102 ? ? ? 
PRD_000818 H41 H41 H 0 1 N N N 10.766 -45.918 2.009  0.401  3.158  -1.235 ASP 5 H    polymer 1 1 103 ? ? ? 
PRD_000818 H42 H42 H 0 1 N N N 10.902 -45.689 -0.948 2.217  4.722  0.454  ASP 5 HA   polymer 1 1 104 ? ? ? 
PRD_000818 H43 H43 H 0 1 N N N 13.420 -45.898 -0.680 2.467  2.921  2.181  ASP 5 HB2  polymer 1 1 105 ? ? ? 
PRD_000818 H44 H44 H 0 1 N N N 12.667 -44.394 -0.050 0.848  3.659  2.208  ASP 5 HB3  polymer 1 1 106 ? ? ? 
PRD_000818 H45 H45 H 0 1 N N N 13.270 -46.433 3.128  0.079  0.100  2.212  ASP 5 HD2  polymer 1 1 107 ? ? ? 
PRD_000818 H46 H46 H 0 1 N N N 10.331 -48.061 1.229  4.177  2.788  1.055  ASN 6 H    polymer 1 1 108 ? ? ? 
PRD_000818 H47 H47 H 0 1 N N N 10.919 -50.074 -0.817 4.534  1.519  -1.629 ASN 6 HA   polymer 1 1 109 ? ? ? 
PRD_000818 H48 H48 H 0 1 N N N 13.107 -49.907 0.398  6.575  2.239  0.527  ASN 6 HB2  polymer 1 1 110 ? ? ? 
PRD_000818 H49 H49 H 0 1 N N N 12.254 -50.362 1.911  6.965  1.394  -0.990 ASN 6 HB3  polymer 1 1 111 ? ? ? 
PRD_000818 H50 H50 H 0 0 N N N 13.792 -53.416 0.311  8.343  3.708  -0.880 ASN 6 HD21 polymer 1 1 112 ? ? ? 
PRD_000818 H51 H51 H 0 0 N N N 14.399 -51.871 0.807  7.608  4.939  -1.755 ASN 6 HD22 polymer 1 1 113 ? ? ? 
PRD_000818 H52 H52 H 0 1 N N N 8.773  -50.250 -0.865 3.259  -0.467 -1.154 LEU 7 H    polymer 1 1 114 ? ? ? 
PRD_000818 H53 H53 H 0 1 N N N 7.124  -50.112 1.507  4.733  -2.341 0.544  LEU 7 HA   polymer 1 1 115 ? ? ? 
PRD_000818 H54 H54 H 0 1 N N N 6.615  -50.900 -1.381 2.046  -1.213 1.454  LEU 7 HB2  polymer 1 1 116 ? ? ? 
PRD_000818 H55 H55 H 0 1 N N N 5.341  -51.096 -0.130 2.799  -2.674 2.138  LEU 7 HB3  polymer 1 1 117 ? ? ? 
PRD_000818 H56 H56 H 0 1 N N N 6.728  -48.494 -0.954 4.110  0.080  2.070  LEU 7 HG   polymer 1 1 118 ? ? ? 
PRD_000818 H57 H57 H 0 0 N N N 4.457  -47.885 -1.798 2.856  -1.425 4.409  LEU 7 HD11 polymer 1 1 119 ? ? ? 
PRD_000818 H58 H58 H 0 0 N N N 5.138  -49.333 -2.615 3.612  0.186  4.463  LEU 7 HD12 polymer 1 1 120 ? ? ? 
PRD_000818 H59 H59 H 0 0 N N N 3.874  -49.525 -1.353 2.093  -0.056 3.566  LEU 7 HD13 polymer 1 1 121 ? ? ? 
PRD_000818 H60 H60 H 0 0 N N N 5.098  -47.263 0.442  4.846  -2.523 3.485  LEU 7 HD21 polymer 1 1 122 ? ? ? 
PRD_000818 H61 H61 H 0 0 N N N 4.450  -48.814 1.074  5.683  -1.837 2.072  LEU 7 HD22 polymer 1 1 123 ? ? ? 
PRD_000818 H62 H62 H 0 0 N N N 6.136  -48.324 1.453  5.720  -0.979 3.631  LEU 7 HD23 polymer 1 1 124 ? ? ? 
PRD_000818 H63 H63 H 0 1 N N N 8.503  -52.791 -0.362 2.741  -4.325 0.963  ASP 8 H    polymer 1 1 125 ? ? ? 
PRD_000818 H64 H64 H 0 1 N N N 7.258  -54.987 0.926  1.604  -4.516 -1.796 ASP 8 HA   polymer 1 1 126 ? ? ? 
PRD_000818 H65 H65 H 0 1 N N N 9.976  -54.595 -0.322 2.255  -6.707 0.232  ASP 8 HB2  polymer 1 1 127 ? ? ? 
PRD_000818 H66 H66 H 0 1 N N N 9.579  -56.128 0.525  1.468  -6.988 -1.339 ASP 8 HB3  polymer 1 1 128 ? ? ? 
PRD_000818 H67 H67 H 0 1 N N N 8.546  -56.420 -2.955 5.032  -7.515 -2.023 ASP 8 HD2  polymer 1 1 129 ? ? ? 
# 
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_000818 N1  C1  SING N N 1   
PRD_000818 N1  H1  SING N N 2   
PRD_000818 C1  C2  SING N N 3   
PRD_000818 C1  C3  SING N N 4   
PRD_000818 C1  H2  SING N N 5   
PRD_000818 C2  O1  DOUB N N 6   
PRD_000818 C3  H3  SING N N 7   
PRD_000818 C3  H4  SING N N 8   
PRD_000818 C3  H5  SING N N 9   
PRD_000818 N2  C4  SING N N 10  
PRD_000818 N2  H6  SING N N 11  
PRD_000818 C4  C5  SING N N 12  
PRD_000818 C4  C6  SING N N 13  
PRD_000818 C4  H7  SING N N 14  
PRD_000818 C5  O2  DOUB N N 15  
PRD_000818 C6  C7  SING N N 16  
PRD_000818 C6  H8  SING N N 17  
PRD_000818 C6  H9  SING N N 18  
PRD_000818 C7  C8  SING N N 19  
PRD_000818 C7  C9  SING N N 20  
PRD_000818 C7  H10 SING N N 21  
PRD_000818 C8  H11 SING N N 22  
PRD_000818 C8  H12 SING N N 23  
PRD_000818 C8  H13 SING N N 24  
PRD_000818 C9  H14 SING N N 25  
PRD_000818 C9  H15 SING N N 26  
PRD_000818 C9  H16 SING N N 27  
PRD_000818 N3  C10 SING N N 28  
PRD_000818 N3  H17 SING N N 29  
PRD_000818 C10 C11 SING N N 30  
PRD_000818 C10 C12 SING N N 31  
PRD_000818 C10 H18 SING N N 32  
PRD_000818 C11 O3  DOUB N N 33  
PRD_000818 C12 C13 SING N N 34  
PRD_000818 C12 H19 SING N N 35  
PRD_000818 C12 H20 SING N N 36  
PRD_000818 C13 C14 SING N N 37  
PRD_000818 C13 H21 SING N N 38  
PRD_000818 C13 H22 SING N N 39  
PRD_000818 C14 C15 SING N N 40  
PRD_000818 C14 H23 SING N N 41  
PRD_000818 C14 H24 SING N N 42  
PRD_000818 C15 N4  SING N N 43  
PRD_000818 C15 H25 SING N N 44  
PRD_000818 C15 H26 SING N N 45  
PRD_000818 N4  H27 SING N N 46  
PRD_000818 N4  H28 SING N N 47  
PRD_000818 N4  H29 SING N N 48  
PRD_000818 N5  C16 SING N N 49  
PRD_000818 N5  H30 SING N N 50  
PRD_000818 C16 C17 SING N N 51  
PRD_000818 C16 C18 SING N N 52  
PRD_000818 C16 H31 SING N N 53  
PRD_000818 C17 O4  DOUB N N 54  
PRD_000818 C18 C19 SING N N 55  
PRD_000818 C18 C20 SING N N 56  
PRD_000818 C18 H32 SING N N 57  
PRD_000818 C19 C21 SING N N 58  
PRD_000818 C19 H33 SING N N 59  
PRD_000818 C19 H34 SING N N 60  
PRD_000818 C20 H35 SING N N 61  
PRD_000818 C20 H36 SING N N 62  
PRD_000818 C20 H37 SING N N 63  
PRD_000818 C21 H38 SING N N 64  
PRD_000818 C21 H39 SING N N 65  
PRD_000818 C21 H40 SING N N 66  
PRD_000818 N6  C22 SING N N 67  
PRD_000818 N6  H41 SING N N 68  
PRD_000818 C22 C23 SING N N 69  
PRD_000818 C22 C24 SING N N 70  
PRD_000818 C22 H42 SING N N 71  
PRD_000818 C23 O5  DOUB N N 72  
PRD_000818 C24 C25 SING N N 73  
PRD_000818 C24 H43 SING N N 74  
PRD_000818 C24 H44 SING N N 75  
PRD_000818 C25 O6  DOUB N N 76  
PRD_000818 C25 O7  SING N N 77  
PRD_000818 O7  H45 SING N N 78  
PRD_000818 N7  C26 SING N N 79  
PRD_000818 N7  H46 SING N N 80  
PRD_000818 C26 C27 SING N N 81  
PRD_000818 C26 C28 SING N N 82  
PRD_000818 C26 H47 SING N N 83  
PRD_000818 C27 O8  DOUB N N 84  
PRD_000818 C28 C29 SING N N 85  
PRD_000818 C28 H48 SING N N 86  
PRD_000818 C28 H49 SING N N 87  
PRD_000818 C29 O9  DOUB N N 88  
PRD_000818 C29 N8  SING N N 89  
PRD_000818 N8  H50 SING N N 90  
PRD_000818 N8  H51 SING N N 91  
PRD_000818 N9  C30 SING N N 92  
PRD_000818 N9  H52 SING N N 93  
PRD_000818 C30 C31 SING N N 94  
PRD_000818 C30 C32 SING N N 95  
PRD_000818 C30 H53 SING N N 96  
PRD_000818 C31 O10 DOUB N N 97  
PRD_000818 C32 C33 SING N N 98  
PRD_000818 C32 H54 SING N N 99  
PRD_000818 C32 H55 SING N N 100 
PRD_000818 C33 C34 SING N N 101 
PRD_000818 C33 C35 SING N N 102 
PRD_000818 C33 H56 SING N N 103 
PRD_000818 C34 H57 SING N N 104 
PRD_000818 C34 H58 SING N N 105 
PRD_000818 C34 H59 SING N N 106 
PRD_000818 C35 H60 SING N N 107 
PRD_000818 C35 H61 SING N N 108 
PRD_000818 C35 H62 SING N N 109 
PRD_000818 N10 C36 SING N N 110 
PRD_000818 N10 H63 SING N N 111 
PRD_000818 C36 C37 SING N N 112 
PRD_000818 C36 C38 SING N N 113 
PRD_000818 C36 H64 SING N N 114 
PRD_000818 C37 O11 DOUB N N 115 
PRD_000818 C38 C39 SING N N 116 
PRD_000818 C38 H65 SING N N 117 
PRD_000818 C38 H66 SING N N 118 
PRD_000818 C39 O12 DOUB N N 119 
PRD_000818 C39 O13 SING N N 120 
PRD_000818 O13 H67 SING N N 121 
PRD_000818 N1  C37 SING N N 122 
PRD_000818 C2  N2  SING N N 123 
PRD_000818 C5  N3  SING N N 124 
PRD_000818 C11 N5  SING N N 125 
PRD_000818 C17 N6  SING N N 126 
PRD_000818 C23 N7  SING N N 127 
PRD_000818 C27 N9  SING N N 128 
PRD_000818 C31 N10 SING N N 129 
# 
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_000818 SMILES           ACDLabs              12.01 "O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C"                                                                                                                                                                                                                                                                
PRD_000818 InChI            InChI                1.03  "InChI=1S/C39H66N10O13/c1-8-20(6)31-39(62)48-27(17-30(53)54)38(61)46-25(15-28(41)50)37(60)45-24(14-19(4)5)36(59)47-26(16-29(51)52)34(57)42-21(7)32(55)44-23(13-18(2)3)35(58)43-22(33(56)49-31)11-9-10-12-40/h18-27,31H,8-17,40H2,1-7H3,(H2,41,50)(H,42,57)(H,43,58)(H,44,55)(H,45,60)(H,46,61)(H,47,59)(H,48,62)(H,49,56)(H,51,52)(H,53,54)/p+1/t20-,21?,22-,23?,24?,25?,26?,27-,31-/m0/s1" 
PRD_000818 InChIKey         InChI                1.03  OZKRNHSSPAXWOX-BGSWFRKRSA-O                                                                                                                                                                                                                                                                                                                                                                 
PRD_000818 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O"                                                                                                                                                                                                                             
PRD_000818 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O"                                                                                                                                                                                                                                       
PRD_000818 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                            
PRD_000818 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CC(C)C)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                                                                
# 
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_000818 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alanyl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl)"                                                                                                                                                 
PRD_000818 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-14,23-bis(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
