data_PRDCC_000822
# 
_chem_comp.id                                    PRD_000822 
_chem_comp.name                                  "ALKIDNMD peptide" 
_chem_comp.formula                               "C38 H65 N10 O13 S" 
_chem_comp.formula_weight                        902.047 
_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_000822 N1  N1  N 0 1 N N N 9.249  -52.949 13.159 1.010  -3.835 0.628  ALA 1 N    polymer 1 1 1   ? ? ? 
PRD_000822 C1  C1  C 0 1 N N S 9.766  -53.035 14.539 2.293  -3.655 -0.085 ALA 1 CA   polymer 1 1 2   ? ? ? 
PRD_000822 C2  C2  C 0 1 N N N 8.891  -52.176 15.491 3.169  -2.746 0.745  ALA 1 C    polymer 1 1 3   ? ? ? 
PRD_000822 O1  O1  O 0 1 N N N 9.308  -51.974 16.638 2.865  -2.479 1.888  ALA 1 O    polymer 1 1 4   ? ? ? 
PRD_000822 C3  C3  C 0 1 N N N 11.165 -52.542 14.625 2.034  -2.996 -1.443 ALA 1 CB   polymer 1 1 5   ? ? ? 
PRD_000822 N2  N2  N 0 1 N N N 7.699  -51.787 15.047 4.299  -2.242 0.179  LEU 2 N    polymer 1 1 6   ? ? ? 
PRD_000822 C4  C4  C 0 1 N N S 6.748  -50.861 15.694 5.077  -1.269 0.973  LEU 2 CA   polymer 1 1 7   ? ? ? 
PRD_000822 C5  C5  C 0 1 N N N 7.463  -49.576 16.160 4.919  0.094  0.345  LEU 2 C    polymer 1 1 8   ? ? ? 
PRD_000822 O2  O2  O 0 1 N N N 7.195  -49.082 17.285 5.719  0.476  -0.484 LEU 2 O    polymer 1 1 9   ? ? ? 
PRD_000822 C6  C6  C 0 1 N N N 5.958  -51.505 16.909 6.554  -1.670 0.959  LEU 2 CB   polymer 1 1 10  ? ? ? 
PRD_000822 C7  C7  C 0 1 N N N 4.962  -52.653 16.500 6.725  -3.011 1.677  LEU 2 CG   polymer 1 1 11  ? ? ? 
PRD_000822 C8  C8  C 0 1 N N N 4.335  -53.257 17.736 8.178  -3.473 1.554  LEU 2 CD1  polymer 1 1 12  ? ? ? 
PRD_000822 C9  C9  C 0 1 N N N 3.864  -52.121 15.565 6.364  -2.848 3.154  LEU 2 CD2  polymer 1 1 13  ? ? ? 
PRD_000822 N3  N3  N 0 1 N N N 8.331  -49.035 15.304 3.863  0.872  0.717  LYS 3 N    polymer 1 1 14  ? ? ? 
PRD_000822 C10 C10 C 0 1 N N S 8.948  -47.731 15.563 3.703  2.148  -0.016 LYS 3 CA   polymer 1 1 15  ? ? ? 
PRD_000822 C11 C11 C 0 1 N N N 8.493  -46.797 14.424 2.786  3.036  0.789  LYS 3 C    polymer 1 1 16  ? ? ? 
PRD_000822 O3  O3  O 0 1 N N N 8.139  -47.269 13.333 2.524  2.752  1.939  LYS 3 O    polymer 1 1 17  ? ? ? 
PRD_000822 C12 C12 C 0 1 N N N 10.439 -47.841 15.518 3.067  1.873  -1.383 LYS 3 CB   polymer 1 1 18  ? ? ? 
PRD_000822 C13 C13 C 0 1 N N N 10.969 -48.883 16.548 4.025  1.034  -2.231 LYS 3 CG   polymer 1 1 19  ? ? ? 
PRD_000822 C14 C14 C 0 1 N N N 10.733 -48.471 18.019 3.391  0.759  -3.596 LYS 3 CD   polymer 1 1 20  ? ? ? 
PRD_000822 C15 C15 C 0 1 N N N 11.441 -49.529 18.976 4.349  -0.079 -4.444 LYS 3 CE   polymer 1 1 21  ? ? ? 
PRD_000822 N4  N4  N 1 1 N N N 10.927 -49.157 20.319 3.739  -0.344 -5.755 LYS 3 NZ   polymer 1 1 22  ? ? ? 
PRD_000822 N5  N5  N 0 1 N N N 8.522  -45.485 14.668 2.267  4.152  0.210  ILE 4 N    polymer 1 1 23  ? ? ? 
PRD_000822 C16 C16 C 0 1 N N S 8.023  -44.553 13.667 1.271  4.908  0.998  ILE 4 CA   polymer 1 1 24  ? ? ? 
PRD_000822 C17 C17 C 0 1 N N N 8.845  -44.640 12.399 -0.079 4.756  0.338  ILE 4 C    polymer 1 1 25  ? ? ? 
PRD_000822 O4  O4  O 0 1 N N N 8.380  -44.301 11.299 -0.451 5.566  -0.483 ILE 4 O    polymer 1 1 26  ? ? ? 
PRD_000822 C18 C18 C 0 1 N N S 8.032  -43.112 14.252 1.663  6.386  1.037  ILE 4 CB   polymer 1 1 27  ? ? ? 
PRD_000822 C19 C19 C 0 1 N N N 7.043  -42.974 15.461 3.085  6.522  1.583  ILE 4 CG1  polymer 1 1 28  ? ? ? 
PRD_000822 C20 C20 C 0 1 N N N 7.690  -42.054 13.191 0.693  7.146  1.943  ILE 4 CG2  polymer 1 1 29  ? ? ? 
PRD_000822 C21 C21 C 0 1 N N N 5.491  -43.274 15.120 3.523  7.986  1.505  ILE 4 CD1  polymer 1 1 30  ? ? ? 
PRD_000822 N6  N6  N 0 1 N N N 10.127 -44.951 12.597 -0.855 3.691  0.686  ASP 5 N    polymer 1 1 31  ? ? ? 
PRD_000822 C22 C22 C 0 1 N N S 11.025 -45.051 11.484 -2.115 3.522  -0.073 ASP 5 CA   polymer 1 1 32  ? ? ? 
PRD_000822 C23 C23 C 0 1 N N N 11.141 -46.482 10.961 -3.018 2.604  0.717  ASP 5 C    polymer 1 1 33  ? ? ? 
PRD_000822 O5  O5  O 0 1 N N N 11.958 -46.703 10.052 -2.753 2.333  1.868  ASP 5 O    polymer 1 1 34  ? ? ? 
PRD_000822 C24 C24 C 0 1 N N N 12.452 -44.513 11.834 -1.809 2.881  -1.431 ASP 5 CB   polymer 1 1 35  ? ? ? 
PRD_000822 C25 C25 C 0 1 N N N 13.052 -45.159 13.059 -1.095 1.571  -1.218 ASP 5 CG   polymer 1 1 36  ? ? ? 
PRD_000822 O6  O6  O 0 1 N N N 12.397 -45.914 13.774 -0.873 1.178  -0.097 ASP 5 OD1  polymer 1 1 37  ? ? ? 
PRD_000822 O7  O7  O 0 1 N N N 14.284 -44.901 13.323 -0.706 0.840  -2.275 ASP 5 OD2  polymer 1 1 38  ? ? ? 
PRD_000822 N7  N7  N 0 1 N N N 10.386 -47.452 11.483 -4.126 2.096  0.112  ASN 6 N    polymer 1 1 39  ? ? ? 
PRD_000822 C26 C26 C 0 1 N N S 10.433 -48.877 11.042 -4.912 1.105  0.875  ASN 6 CA   polymer 1 1 40  ? ? ? 
PRD_000822 C27 C27 C 0 1 N N N 9.291  -49.593 11.679 -4.740 -0.246 0.227  ASN 6 C    polymer 1 1 41  ? ? ? 
PRD_000822 O8  O8  O 0 1 N N N 9.429  -50.123 12.782 -5.510 -0.608 -0.638 ASN 6 O    polymer 1 1 42  ? ? ? 
PRD_000822 C28 C28 C 0 1 N N N 11.762 -49.500 11.450 -6.390 1.501  0.850  ASN 6 CB   polymer 1 1 43  ? ? ? 
PRD_000822 C29 C29 C 0 1 N N N 11.840 -50.969 11.071 -6.573 2.806  1.582  ASN 6 CG   polymer 1 1 44  ? ? ? 
PRD_000822 O9  O9  O 0 1 N N N 10.896 -51.507 10.571 -5.616 3.364  2.075  ASN 6 OD1  polymer 1 1 45  ? ? ? 
PRD_000822 N8  N8  N 0 1 N N N 13.018 -51.546 11.204 -7.800 3.352  1.688  ASN 6 ND2  polymer 1 1 46  ? ? ? 
PRD_000822 N9  N9  N 0 1 N N N 8.148  -49.539 11.003 -3.703 -1.036 0.625  MET 7 N    polymer 1 1 47  ? ? ? 
PRD_000822 C30 C30 C 0 1 N N S 6.950  -50.053 11.664 -3.515 -2.296 -0.129 MET 7 CA   polymer 1 1 48  ? ? ? 
PRD_000822 C31 C31 C 0 1 N N N 6.982  -51.573 11.678 -2.625 -3.201 0.687  MET 7 C    polymer 1 1 49  ? ? ? 
PRD_000822 O10 O10 O 0 1 N N N 6.205  -52.160 12.459 -2.405 -2.948 1.852  MET 7 O    polymer 1 1 50  ? ? ? 
PRD_000822 C32 C32 C 0 1 N N N 5.706  -49.507 11.021 -2.830 -1.989 -1.466 MET 7 CB   polymer 1 1 51  ? ? ? 
PRD_000822 C33 C33 C 0 1 N N N 5.357  -48.084 11.467 -3.758 -1.133 -2.330 MET 7 CG   polymer 1 1 52  ? ? ? 
PRD_000822 S1  S1  S 0 1 N N N 4.995  -47.996 13.276 -2.948 -0.770 -3.911 MET 7 SD   polymer 1 1 53  ? ? ? 
PRD_000822 C34 C34 C 0 1 N N N 3.386  -48.723 13.221 -4.182 0.235  -4.781 MET 7 CE   polymer 1 1 54  ? ? ? 
PRD_000822 N10 N10 N 0 1 N N N 7.889  -52.220 10.926 -2.080 -4.301 0.096  ASP 8 N    polymer 1 1 55  ? ? ? 
PRD_000822 C35 C35 C 0 1 N N S 7.984  -53.686 11.144 -1.109 -5.071 0.899  ASP 8 CA   polymer 1 1 56  ? ? ? 
PRD_000822 C36 C36 C 0 1 N N N 8.514  -53.912 12.584 0.258  -4.914 0.274  ASP 8 C    polymer 1 1 57  ? ? ? 
PRD_000822 O11 O11 O 0 1 N N N 8.298  -55.017 13.146 0.659  -5.731 -0.527 ASP 8 O    polymer 1 1 58  ? ? ? 
PRD_000822 C37 C37 C 0 1 N N N 9.046  -54.266 10.258 -1.506 -6.548 0.909  ASP 8 CB   polymer 1 1 59  ? ? ? 
PRD_000822 C38 C38 C 0 1 N N N 8.603  -54.320 8.769  -2.825 -6.708 1.620  ASP 8 CG   polymer 1 1 60  ? ? ? 
PRD_000822 O12 O12 O 0 1 N N N 7.349  -54.148 8.549  -3.389 -5.740 2.072  ASP 8 OD1  polymer 1 1 61  ? ? ? 
PRD_000822 O13 O13 O 0 1 N N N 9.513  -54.550 7.924  -3.374 -7.926 1.750  ASP 8 OD2  polymer 1 1 62  ? ? ? 
PRD_000822 H1  H1  H 0 1 N N N 9.458  -52.130 12.625 0.719  -3.210 1.322  ALA 1 H    polymer 1 1 63  ? ? ? 
PRD_000822 H2  H2  H 0 1 N N N 9.727  -54.080 14.880 2.791  -4.610 -0.226 ALA 1 HA   polymer 1 1 64  ? ? ? 
PRD_000822 H3  H3  H 0 1 N N N 11.519 -52.620 15.664 1.564  -2.025 -1.292 ALA 1 HB1  polymer 1 1 65  ? ? ? 
PRD_000822 H4  H4  H 0 1 N N N 11.809 -53.150 13.972 2.980  -2.864 -1.969 ALA 1 HB2  polymer 1 1 66  ? ? ? 
PRD_000822 H5  H5  H 0 1 N N N 11.204 -51.491 14.302 1.375  -3.631 -2.035 ALA 1 HB3  polymer 1 1 67  ? ? ? 
PRD_000822 H6  H6  H 0 1 N N N 7.412  -52.168 14.168 4.590  -2.520 -0.710 LEU 2 H    polymer 1 1 68  ? ? ? 
PRD_000822 H7  H7  H 0 1 N N N 5.997  -50.565 14.947 4.704  -1.248 1.994  LEU 2 HA   polymer 1 1 69  ? ? ? 
PRD_000822 H8  H8  H 0 1 N N N 6.692  -51.921 17.615 6.895  -1.764 -0.072 LEU 2 HB2  polymer 1 1 70  ? ? ? 
PRD_000822 H9  H9  H 0 1 N N N 5.382  -50.710 17.405 7.143  -0.908 1.468  LEU 2 HB3  polymer 1 1 71  ? ? ? 
PRD_000822 H10 H10 H 0 1 N N N 5.531  -53.431 15.970 6.068  -3.753 1.222  LEU 2 HG   polymer 1 1 72  ? ? ? 
PRD_000822 H11 H11 H 0 0 N N N 3.641  -54.058 17.442 8.835  -2.731 2.009  LEU 2 HD11 polymer 1 1 73  ? ? ? 
PRD_000822 H12 H12 H 0 0 N N N 5.123  -53.674 18.381 8.300  -4.428 2.066  LEU 2 HD12 polymer 1 1 74  ? ? ? 
PRD_000822 H13 H13 H 0 0 N N N 3.785  -52.479 18.286 8.435  -3.589 0.502  LEU 2 HD13 polymer 1 1 75  ? ? ? 
PRD_000822 H14 H14 H 0 0 N N N 3.183  -52.941 15.295 5.329  -2.518 3.241  LEU 2 HD21 polymer 1 1 76  ? ? ? 
PRD_000822 H15 H15 H 0 0 N N N 3.299  -51.329 16.077 6.486  -3.803 3.666  LEU 2 HD22 polymer 1 1 77  ? ? ? 
PRD_000822 H16 H16 H 0 0 N N N 4.325  -51.712 14.654 7.021  -2.106 3.609  LEU 2 HD23 polymer 1 1 78  ? ? ? 
PRD_000822 H17 H17 H 0 1 N N N 8.566  -49.530 14.467 3.251  0.613  1.430  LYS 3 H    polymer 1 1 79  ? ? ? 
PRD_000822 H18 H18 H 0 1 N N N 8.620  -47.326 16.532 4.666  2.634  -0.147 LYS 3 HA   polymer 1 1 80  ? ? ? 
PRD_000822 H19 H19 H 0 1 N N N 10.744 -48.151 14.508 2.133  1.329  -1.246 LYS 3 HB2  polymer 1 1 81  ? ? ? 
PRD_000822 H20 H20 H 0 1 N N N 10.876 -46.858 15.747 2.867  2.818  -1.888 LYS 3 HB3  polymer 1 1 82  ? ? ? 
PRD_000822 H21 H21 H 0 1 N N N 10.459 -49.841 16.368 4.960  1.578  -2.368 LYS 3 HG2  polymer 1 1 83  ? ? ? 
PRD_000822 H22 H22 H 0 1 N N N 12.050 -49.009 16.391 4.226  0.089  -1.727 LYS 3 HG3  polymer 1 1 84  ? ? ? 
PRD_000822 H23 H23 H 0 1 N N N 11.159 -47.472 18.195 2.456  0.215  -3.459 LYS 3 HD2  polymer 1 1 85  ? ? ? 
PRD_000822 H24 H24 H 0 1 N N N 9.653  -48.451 18.227 3.191  1.704  -4.101 LYS 3 HD3  polymer 1 1 86  ? ? ? 
PRD_000822 H25 H25 H 0 1 N N N 11.152 -50.557 18.712 5.284  0.464  -4.581 LYS 3 HE2  polymer 1 1 87  ? ? ? 
PRD_000822 H26 H26 H 0 1 N N N 12.536 -49.433 18.931 4.549  -1.025 -3.940 LYS 3 HE3  polymer 1 1 88  ? ? ? 
PRD_000822 H27 H27 H 0 1 N N N 11.316 -49.770 21.007 3.554  0.531  -6.222 LYS 3 HZ1  polymer 1 1 89  ? ? ? 
PRD_000822 H28 H28 H 0 1 N N N 11.188 -48.214 20.527 4.371  -0.896 -6.314 LYS 3 HZ2  polymer 1 1 90  ? ? ? 
PRD_000822 H29 H29 H 0 1 N N N 9.930  -49.236 20.328 2.874  -0.847 -5.628 LYS 3 HZ3  polymer 1 1 91  ? ? ? 
PRD_000822 H30 H30 H 0 1 N N N 8.885  -45.144 15.535 2.544  4.446  -0.676 ILE 4 H    polymer 1 1 92  ? ? ? 
PRD_000822 H31 H31 H 0 1 N N N 6.982  -44.811 13.423 1.225  4.504  2.007  ILE 4 HA   polymer 1 1 93  ? ? ? 
PRD_000822 H32 H32 H 0 1 N N N 9.046  -42.906 14.625 1.619  6.800  0.029  ILE 4 HB   polymer 1 1 94  ? ? ? 
PRD_000822 H33 H33 H 0 0 N N N 7.362  -43.679 16.243 3.110  6.190  2.621  ILE 4 HG12 polymer 1 1 95  ? ? ? 
PRD_000822 H34 H34 H 0 0 N N N 7.115  -41.945 15.843 3.763  5.909  0.989  ILE 4 HG13 polymer 1 1 96  ? ? ? 
PRD_000822 H35 H35 H 0 0 N N N 7.709  -41.054 13.650 0.900  8.215  1.881  ILE 4 HG21 polymer 1 1 97  ? ? ? 
PRD_000822 H36 H36 H 0 0 N N N 8.430  -42.098 12.378 -0.331 6.955  1.622  ILE 4 HG22 polymer 1 1 98  ? ? ? 
PRD_000822 H37 H37 H 0 0 N N N 6.687  -42.252 12.785 0.820  6.811  2.973  ILE 4 HG23 polymer 1 1 99  ? ? ? 
PRD_000822 H38 H38 H 0 0 N N N 4.885  -43.151 16.029 4.536  8.084  1.894  ILE 4 HD11 polymer 1 1 100 ? ? ? 
PRD_000822 H39 H39 H 0 0 N N N 5.143  -42.571 14.349 3.499  8.318  0.467  ILE 4 HD12 polymer 1 1 101 ? ? ? 
PRD_000822 H40 H40 H 0 0 N N N 5.390  -44.305 14.749 2.845  8.600  2.099  ILE 4 HD13 polymer 1 1 102 ? ? ? 
PRD_000822 H41 H41 H 0 1 N N N 10.463 -45.115 13.525 -0.600 3.076  1.399  ASP 5 H    polymer 1 1 103 ? ? ? 
PRD_000822 H42 H42 H 0 1 N N N 10.638 -44.430 10.663 -2.602 4.482  -0.217 ASP 5 HA   polymer 1 1 104 ? ? ? 
PRD_000822 H43 H43 H 0 1 N N N 13.116 -44.704 10.978 -2.742 2.704  -1.967 ASP 5 HB2  polymer 1 1 105 ? ? ? 
PRD_000822 H44 H44 H 0 1 N N N 12.383 -43.429 12.010 -1.176 3.549  -2.014 ASP 5 HB3  polymer 1 1 106 ? ? ? 
PRD_000822 H45 H45 H 0 1 N N N 14.546 -45.371 14.106 -0.252 0.007  -2.089 ASP 5 HD2  polymer 1 1 107 ? ? ? 
PRD_000822 H46 H46 H 0 1 N N N 9.750  -47.208 12.215 -4.398 2.382  -0.779 ASN 6 H    polymer 1 1 108 ? ? ? 
PRD_000822 H47 H47 H 0 1 N N N 10.333 -48.926 9.948  -4.553 1.065  1.901  ASN 6 HA   polymer 1 1 109 ? ? ? 
PRD_000822 H48 H48 H 0 1 N N N 12.577 -48.959 10.947 -6.718 1.615  -0.183 ASN 6 HB2  polymer 1 1 110 ? ? ? 
PRD_000822 H49 H49 H 0 1 N N N 11.878 -49.407 12.540 -6.982 0.725  1.336  ASN 6 HB3  polymer 1 1 111 ? ? ? 
PRD_000822 H50 H50 H 0 0 N N N 13.156 -52.481 10.878 -8.566 2.906  1.294  ASN 6 HD21 polymer 1 1 112 ? ? ? 
PRD_000822 H51 H51 H 0 0 N N N 13.773 -51.048 11.630 -7.918 4.192  2.159  ASN 6 HD22 polymer 1 1 113 ? ? ? 
PRD_000822 H52 H52 H 0 1 N N N 8.109  -49.161 10.078 -3.120 -0.793 1.366  MET 7 H    polymer 1 1 114 ? ? ? 
PRD_000822 H53 H53 H 0 1 N N N 6.962  -49.713 12.710 -4.471 -2.779 -0.306 MET 7 HA   polymer 1 1 115 ? ? ? 
PRD_000822 H54 H54 H 0 1 N N N 5.851  -49.504 9.931  -1.902 -1.448 -1.283 MET 7 HB2  polymer 1 1 116 ? ? ? 
PRD_000822 H55 H55 H 0 1 N N N 4.864  -50.167 11.277 -2.610 -2.923 -1.984 MET 7 HB3  polymer 1 1 117 ? ? ? 
PRD_000822 H56 H56 H 0 1 N N N 6.207  -47.423 11.242 -4.686 -1.675 -2.513 MET 7 HG2  polymer 1 1 118 ? ? ? 
PRD_000822 H57 H57 H 0 1 N N N 4.471  -47.745 10.910 -3.978 -0.200 -1.812 MET 7 HG3  polymer 1 1 119 ? ? ? 
PRD_000822 H58 H58 H 0 1 N N N 2.969  -48.769 14.238 -3.797 0.516  -5.761 MET 7 HE1  polymer 1 1 120 ? ? ? 
PRD_000822 H59 H59 H 0 1 N N N 2.730  -48.113 12.583 -5.100 -0.341 -4.903 MET 7 HE2  polymer 1 1 121 ? ? ? 
PRD_000822 H60 H60 H 0 1 N N N 3.457  -49.740 12.808 -4.392 1.134  -4.202 MET 7 HE3  polymer 1 1 122 ? ? ? 
PRD_000822 H61 H61 H 0 1 N N N 8.464  -51.744 10.261 -2.322 -4.571 -0.807 ASP 8 H    polymer 1 1 123 ? ? ? 
PRD_000822 H62 H62 H 0 1 N N N 7.015  -54.186 10.999 -1.086 -4.681 1.914  ASP 8 HA   polymer 1 1 124 ? ? ? 
PRD_000822 H63 H63 H 0 1 N N N 9.951  -53.645 10.336 -1.601 -6.905 -0.117 ASP 8 HB2  polymer 1 1 125 ? ? ? 
PRD_000822 H64 H64 H 0 1 N N N 9.272  -55.288 10.598 -0.742 -7.127 1.426  ASP 8 HB3  polymer 1 1 126 ? ? ? 
PRD_000822 H65 H65 H 0 1 N N N 9.136  -54.583 7.053  -4.221 -7.979 2.214  ASP 8 HD2  polymer 1 1 127 ? ? ? 
# 
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_000822 N1  C1  SING N N 1   
PRD_000822 N1  H1  SING N N 2   
PRD_000822 C1  C2  SING N N 3   
PRD_000822 C1  C3  SING N N 4   
PRD_000822 C1  H2  SING N N 5   
PRD_000822 C2  O1  DOUB N N 6   
PRD_000822 C3  H3  SING N N 7   
PRD_000822 C3  H4  SING N N 8   
PRD_000822 C3  H5  SING N N 9   
PRD_000822 N2  C4  SING N N 10  
PRD_000822 N2  H6  SING N N 11  
PRD_000822 C4  C5  SING N N 12  
PRD_000822 C4  C6  SING N N 13  
PRD_000822 C4  H7  SING N N 14  
PRD_000822 C5  O2  DOUB N N 15  
PRD_000822 C6  C7  SING N N 16  
PRD_000822 C6  H8  SING N N 17  
PRD_000822 C6  H9  SING N N 18  
PRD_000822 C7  C8  SING N N 19  
PRD_000822 C7  C9  SING N N 20  
PRD_000822 C7  H10 SING N N 21  
PRD_000822 C8  H11 SING N N 22  
PRD_000822 C8  H12 SING N N 23  
PRD_000822 C8  H13 SING N N 24  
PRD_000822 C9  H14 SING N N 25  
PRD_000822 C9  H15 SING N N 26  
PRD_000822 C9  H16 SING N N 27  
PRD_000822 N3  C10 SING N N 28  
PRD_000822 N3  H17 SING N N 29  
PRD_000822 C10 C11 SING N N 30  
PRD_000822 C10 C12 SING N N 31  
PRD_000822 C10 H18 SING N N 32  
PRD_000822 C11 O3  DOUB N N 33  
PRD_000822 C12 C13 SING N N 34  
PRD_000822 C12 H19 SING N N 35  
PRD_000822 C12 H20 SING N N 36  
PRD_000822 C13 C14 SING N N 37  
PRD_000822 C13 H21 SING N N 38  
PRD_000822 C13 H22 SING N N 39  
PRD_000822 C14 C15 SING N N 40  
PRD_000822 C14 H23 SING N N 41  
PRD_000822 C14 H24 SING N N 42  
PRD_000822 C15 N4  SING N N 43  
PRD_000822 C15 H25 SING N N 44  
PRD_000822 C15 H26 SING N N 45  
PRD_000822 N4  H27 SING N N 46  
PRD_000822 N4  H28 SING N N 47  
PRD_000822 N4  H29 SING N N 48  
PRD_000822 N5  C16 SING N N 49  
PRD_000822 N5  H30 SING N N 50  
PRD_000822 C16 C17 SING N N 51  
PRD_000822 C16 C18 SING N N 52  
PRD_000822 C16 H31 SING N N 53  
PRD_000822 C17 O4  DOUB N N 54  
PRD_000822 C18 C19 SING N N 55  
PRD_000822 C18 C20 SING N N 56  
PRD_000822 C18 H32 SING N N 57  
PRD_000822 C19 C21 SING N N 58  
PRD_000822 C19 H33 SING N N 59  
PRD_000822 C19 H34 SING N N 60  
PRD_000822 C20 H35 SING N N 61  
PRD_000822 C20 H36 SING N N 62  
PRD_000822 C20 H37 SING N N 63  
PRD_000822 C21 H38 SING N N 64  
PRD_000822 C21 H39 SING N N 65  
PRD_000822 C21 H40 SING N N 66  
PRD_000822 N6  C22 SING N N 67  
PRD_000822 N6  H41 SING N N 68  
PRD_000822 C22 C23 SING N N 69  
PRD_000822 C22 C24 SING N N 70  
PRD_000822 C22 H42 SING N N 71  
PRD_000822 C23 O5  DOUB N N 72  
PRD_000822 C24 C25 SING N N 73  
PRD_000822 C24 H43 SING N N 74  
PRD_000822 C24 H44 SING N N 75  
PRD_000822 C25 O6  DOUB N N 76  
PRD_000822 C25 O7  SING N N 77  
PRD_000822 O7  H45 SING N N 78  
PRD_000822 N7  C26 SING N N 79  
PRD_000822 N7  H46 SING N N 80  
PRD_000822 C26 C27 SING N N 81  
PRD_000822 C26 C28 SING N N 82  
PRD_000822 C26 H47 SING N N 83  
PRD_000822 C27 O8  DOUB N N 84  
PRD_000822 C28 C29 SING N N 85  
PRD_000822 C28 H48 SING N N 86  
PRD_000822 C28 H49 SING N N 87  
PRD_000822 C29 O9  DOUB N N 88  
PRD_000822 C29 N8  SING N N 89  
PRD_000822 N8  H50 SING N N 90  
PRD_000822 N8  H51 SING N N 91  
PRD_000822 N9  C30 SING N N 92  
PRD_000822 N9  H52 SING N N 93  
PRD_000822 C30 C31 SING N N 94  
PRD_000822 C30 C32 SING N N 95  
PRD_000822 C30 H53 SING N N 96  
PRD_000822 C31 O10 DOUB N N 97  
PRD_000822 C32 C33 SING N N 98  
PRD_000822 C32 H54 SING N N 99  
PRD_000822 C32 H55 SING N N 100 
PRD_000822 C33 S1  SING N N 101 
PRD_000822 C33 H56 SING N N 102 
PRD_000822 C33 H57 SING N N 103 
PRD_000822 S1  C34 SING N N 104 
PRD_000822 C34 H58 SING N N 105 
PRD_000822 C34 H59 SING N N 106 
PRD_000822 C34 H60 SING N N 107 
PRD_000822 N10 C35 SING N N 108 
PRD_000822 N10 H61 SING N N 109 
PRD_000822 C35 C36 SING N N 110 
PRD_000822 C35 C37 SING N N 111 
PRD_000822 C35 H62 SING N N 112 
PRD_000822 C36 O11 DOUB N N 113 
PRD_000822 C37 C38 SING N N 114 
PRD_000822 C37 H63 SING N N 115 
PRD_000822 C37 H64 SING N N 116 
PRD_000822 C38 O12 DOUB N N 117 
PRD_000822 C38 O13 SING N N 118 
PRD_000822 O13 H65 SING N N 119 
PRD_000822 N1  C36 SING N N 120 
PRD_000822 C2  N2  SING N N 121 
PRD_000822 C5  N3  SING N N 122 
PRD_000822 C11 N5  SING N N 123 
PRD_000822 C17 N6  SING N N 124 
PRD_000822 C23 N7  SING N N 125 
PRD_000822 C27 N9  SING N N 126 
PRD_000822 C31 N10 SING N N 127 
# 
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_000822 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)CCSC)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C"                                                                                                                                                                                                                                                                   
PRD_000822 InChI            InChI                1.03  "InChI=1S/C38H64N10O13S/c1-7-19(4)30-38(61)47-26(17-29(52)53)37(60)45-24(15-27(40)49)36(59)43-22(11-13-62-6)32(55)46-25(16-28(50)51)34(57)41-20(5)31(54)44-23(14-18(2)3)35(58)42-21(33(56)48-30)10-8-9-12-39/h18-26,30H,7-17,39H2,1-6H3,(H2,40,49)(H,41,57)(H,42,58)(H,43,59)(H,44,54)(H,45,60)(H,46,55)(H,47,61)(H,48,56)(H,50,51)(H,52,53)/p+1/t19-,20?,21?,22?,23?,24?,25?,26-,30-/m0/s1" 
PRD_000822 InChIKey         InChI                1.03  RWZWJBTXFGUBHV-PKYZAPEYSA-O                                                                                                                                                                                                                                                                                                                                                                  
PRD_000822 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](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O"                                                                                                                                                                                                                                
PRD_000822 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](CCSC)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O"                                                                                                                                                                                                                                          
PRD_000822 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)CCSC)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                               
PRD_000822 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)CCSC)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_000822 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alanyl-L-leucyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-methionyl-L-alpha-aspartyl)"                                                                                                                                                                   
PRD_000822 "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-23-(2-methylpropyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
