data_PRDCC_000817
# 
_chem_comp.id                                    PRD_000817 
_chem_comp.name                                  "LEDGF peptide" 
_chem_comp.formula                               "C36 H61 N10 O14" 
_chem_comp.formula_weight                        857.928 
_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_000817 N1  N1  N 0 1 N N N 9.565  -53.709 3.071  4.842  -1.465 -0.900 SER 1 N    polymer 1 1 1   ? ? ? 
PRD_000817 C1  C1  C 0 1 N N S 9.793  -53.709 4.553  4.668  -2.778 -0.239 SER 1 CA   polymer 1 1 2   ? ? ? 
PRD_000817 C2  C2  C 0 1 N N N 9.122  -52.600 5.409  3.626  -3.564 -0.994 SER 1 C    polymer 1 1 3   ? ? ? 
PRD_000817 O1  O1  O 0 1 N N N 9.669  -52.165 6.465  3.510  -3.435 -2.194 SER 1 O    polymer 1 1 4   ? ? ? 
PRD_000817 C3  C3  C 0 1 N N N 11.279 -53.965 4.943  4.207  -2.569 1.205  SER 1 CB   polymer 1 1 5   ? ? ? 
PRD_000817 O2  O2  O 0 1 N N N 12.174 -52.991 4.413  3.936  -3.837 1.806  SER 1 OG   polymer 1 1 6   ? ? ? 
PRD_000817 N2  N2  N 0 1 N N N 7.937  -52.167 4.946  2.819  -4.420 -0.310 ALA 2 N    polymer 1 1 7   ? ? ? 
PRD_000817 C4  C4  C 0 1 N N S 7.115  -51.087 5.552  1.820  -5.163 -1.104 ALA 2 CA   polymer 1 1 8   ? ? ? 
PRD_000817 C5  C5  C 0 1 N N N 7.849  -49.743 5.649  0.477  -5.043 -0.431 ALA 2 C    polymer 1 1 9   ? ? ? 
PRD_000817 O3  O3  O 0 1 N N N 7.685  -48.976 6.647  0.397  -4.935 0.774  ALA 2 O    polymer 1 1 10  ? ? ? 
PRD_000817 C6  C6  C 0 1 N N N 6.483  -51.503 6.938  2.223  -6.636 -1.185 ALA 2 CB   polymer 1 1 11  ? ? ? 
PRD_000817 N3  N3  N 0 1 N N N 8.622  -49.427 4.604  -0.649 -5.058 -1.204 LYS 3 N    polymer 1 1 12  ? ? ? 
PRD_000817 C7  C7  C 0 1 N N S 9.272  -48.098 4.531  -1.928 -4.937 -0.468 LYS 3 CA   polymer 1 1 13  ? ? ? 
PRD_000817 C8  C8  C 0 1 N N N 8.813  -47.458 3.260  -2.746 -3.841 -1.100 LYS 3 C    polymer 1 1 14  ? ? ? 
PRD_000817 O4  O4  O 0 1 N N N 8.484  -48.176 2.296  -2.685 -3.638 -2.294 LYS 3 O    polymer 1 1 15  ? ? ? 
PRD_000817 C9  C9  C 0 1 N N N 10.787 -48.236 4.462  -1.646 -4.590 0.995  LYS 3 CB   polymer 1 1 16  ? ? ? 
PRD_000817 C10 C10 C 0 1 N N N 11.479 -49.065 5.529  -0.974 -3.218 1.074  LYS 3 CG   polymer 1 1 17  ? ? ? 
PRD_000817 C11 C11 C 0 1 N N N 11.279 -48.440 6.890  -0.575 -2.928 2.522  LYS 3 CD   polymer 1 1 18  ? ? ? 
PRD_000817 C12 C12 C 0 1 N N N 12.219 -49.097 7.886  0.217  -1.620 2.580  LYS 3 CE   polymer 1 1 19  ? ? ? 
PRD_000817 N4  N4  N 1 1 N N N 11.718 -48.948 9.277  0.704  -1.403 3.949  LYS 3 NZ   polymer 1 1 20  ? ? ? 
PRD_000817 N5  N5  N 0 1 N N N 8.757  -46.124 3.232  -3.555 -3.081 -0.312 ILE 4 N    polymer 1 1 21  ? ? ? 
PRD_000817 C13 C13 C 0 1 N N S 8.278  -45.396 2.036  -4.333 -2.024 -0.988 ILE 4 CA   polymer 1 1 22  ? ? ? 
PRD_000817 C14 C14 C 0 1 N N N 9.115  -45.837 0.828  -4.180 -0.738 -0.217 ILE 4 C    polymer 1 1 23  ? ? ? 
PRD_000817 O5  O5  O 0 1 N N N 8.596  -46.003 -0.325 -4.014 -0.754 0.984  ILE 4 O    polymer 1 1 24  ? ? ? 
PRD_000817 C15 C15 C 0 1 N N S 8.325  -43.838 2.278  -5.809 -2.423 -1.032 ILE 4 CB   polymer 1 1 25  ? ? ? 
PRD_000817 C16 C16 C 0 1 N N N 7.129  -43.120 1.626  -6.593 -1.387 -1.841 ILE 4 CG1  polymer 1 1 26  ? ? ? 
PRD_000817 C17 C17 C 0 1 N N N 9.626  -43.227 1.799  -6.364 -2.483 0.393  ILE 4 CG2  polymer 1 1 27  ? ? ? 
PRD_000817 C18 C18 C 0 1 N N N 5.842  -43.160 2.496  -8.044 -1.849 -1.990 ILE 4 CD1  polymer 1 1 28  ? ? ? 
PRD_000817 N6  N6  N 0 1 N N N 10.423 -46.017 1.088  -4.231 0.446  -0.897 ASP 5 N    polymer 1 1 29  ? ? ? 
PRD_000817 C19 C19 C 0 1 N N S 11.384 -46.212 0.018  -4.075 1.662  -0.068 ASP 5 CA   polymer 1 1 30  ? ? ? 
PRD_000817 C20 C20 C 0 1 N N N 11.595 -47.674 -0.255 -3.012 2.534  -0.686 ASP 5 C    polymer 1 1 31  ? ? ? 
PRD_000817 O6  O6  O 0 1 N N N 12.386 -48.004 -1.129 -2.870 2.570  -1.890 ASP 5 O    polymer 1 1 32  ? ? ? 
PRD_000817 C21 C21 C 0 1 N N N 12.789 -45.526 0.211  -3.654 1.267  1.349  ASP 5 CB   polymer 1 1 33  ? ? ? 
PRD_000817 C22 C22 C 0 1 N N N 13.415 -45.783 1.568  -3.569 2.501  2.211  ASP 5 CG   polymer 1 1 34  ? ? ? 
PRD_000817 O7  O7  O 0 1 N N N 14.602 -45.344 1.814  -4.020 3.548  1.812  ASP 5 OD1  polymer 1 1 35  ? ? ? 
PRD_000817 O8  O8  O 0 1 N N N 12.737 -46.401 2.430  -2.991 2.436  3.421  ASP 5 OD2  polymer 1 1 36  ? ? ? 
PRD_000817 N7  N7  N 0 1 N N N 10.928 -48.521 0.536  -2.214 3.280  0.125  ASN 6 N    polymer 1 1 37  ? ? ? 
PRD_000817 C23 C23 C 0 1 N N S 11.015 -49.969 0.407  -1.193 4.115  -0.538 ASN 6 CA   polymer 1 1 38  ? ? ? 
PRD_000817 C24 C24 C 0 1 N N N 9.703  -50.516 1.010  0.131  3.905  0.150  ASN 6 C    polymer 1 1 39  ? ? ? 
PRD_000817 O9  O9  O 0 1 N N N 9.591  -50.906 2.231  0.177  3.627  1.329  ASN 6 O    polymer 1 1 40  ? ? ? 
PRD_000817 C25 C25 C 0 1 N N N 12.254 -50.497 1.099  -1.593 5.589  -0.440 ASN 6 CB   polymer 1 1 41  ? ? ? 
PRD_000817 C26 C26 C 0 1 N N N 12.475 -51.995 0.835  -2.862 5.818  -1.220 ASN 6 CG   polymer 1 1 42  ? ? ? 
PRD_000817 O10 O10 O 0 1 N N N 11.923 -52.559 -0.119 -3.394 4.893  -1.797 ASN 6 OD1  polymer 1 1 43  ? ? ? 
PRD_000817 N8  N8  N 0 1 N N N 13.287 -52.643 1.695  -3.406 7.049  -1.276 ASN 6 ND2  polymer 1 1 44  ? ? ? 
PRD_000817 N9  N9  N 0 1 N N N 8.673  -50.465 0.177  1.279  4.034  -0.580 LEU 7 N    polymer 1 1 45  ? ? ? 
PRD_000817 C27 C27 C 0 1 N N S 7.329  -50.798 0.680  2.537  3.813  0.169  LEU 7 CA   polymer 1 1 46  ? ? ? 
PRD_000817 C28 C28 C 0 1 N N N 7.319  -52.263 1.181  3.372  2.806  -0.579 LEU 7 C    polymer 1 1 47  ? ? ? 
PRD_000817 O11 O11 O 0 1 N N N 6.663  -52.584 2.191  3.335  2.755  -1.790 LEU 7 O    polymer 1 1 48  ? ? ? 
PRD_000817 C29 C29 C 0 1 N N N 6.254  -50.491 -0.383 2.215  3.277  1.566  LEU 7 CB   polymer 1 1 49  ? ? ? 
PRD_000817 C30 C30 C 0 1 N N N 5.869  -49.000 -0.500 1.449  1.958  1.442  LEU 7 CG   polymer 1 1 50  ? ? ? 
PRD_000817 C31 C31 C 0 1 N N N 4.807  -48.991 -1.548 2.432  0.822  1.155  LEU 7 CD1  polymer 1 1 51  ? ? ? 
PRD_000817 C32 C32 C 0 1 N N N 5.302  -48.342 0.813  0.708  1.674  2.750  LEU 7 CD2  polymer 1 1 52  ? ? ? 
PRD_000817 N10 N10 N 0 1 N N N 8.137  -53.098 0.535  4.170  1.956  0.124  ASP 8 N    polymer 1 1 53  ? ? ? 
PRD_000817 C33 C33 C 0 1 N N S 8.410  -54.486 0.994  4.966  0.994  -0.664 ASP 8 CA   polymer 1 1 54  ? ? ? 
PRD_000817 C34 C34 C 0 1 N N N 8.793  -54.653 2.490  4.801  -0.381 -0.070 ASP 8 C    polymer 1 1 55  ? ? ? 
PRD_000817 O12 O12 O 0 1 N N N 8.357  -55.646 3.120  4.631  -0.522 1.122  ASP 8 O    polymer 1 1 56  ? ? ? 
PRD_000817 C35 C35 C 0 1 N N N 9.438  -55.169 0.070  6.443  1.393  -0.620 ASP 8 CB   polymer 1 1 57  ? ? ? 
PRD_000817 C36 C36 C 0 1 N N N 8.782  -55.865 -1.155 6.626  2.719  -1.310 ASP 8 CG   polymer 1 1 58  ? ? ? 
PRD_000817 O13 O13 O 0 1 N N N 7.522  -55.919 -1.247 5.674  3.288  -1.789 ASP 8 OD1  polymer 1 1 59  ? ? ? 
PRD_000817 O14 O14 O 0 1 N N N 9.550  -56.353 -2.027 7.848  3.269  -1.394 ASP 8 OD2  polymer 1 1 60  ? ? ? 
PRD_000817 H1  H1  H 0 1 N N N 9.990  -53.002 2.506  4.979  -1.380 -1.857 SER 1 H    polymer 1 1 61  ? ? ? 
PRD_000817 H2  H2  H 0 1 N N N 9.287  -54.625 4.891  5.613  -3.320 -0.249 SER 1 HA   polymer 1 1 62  ? ? ? 
PRD_000817 H3  H3  H 0 1 N N N 11.360 -53.954 6.040  4.991  -2.061 1.766  SER 1 HB2  polymer 1 1 63  ? ? ? 
PRD_000817 H4  H4  H 0 1 N N N 11.575 -54.954 4.564  3.302  -1.962 1.213  SER 1 HB3  polymer 1 1 64  ? ? ? 
PRD_000817 H5  H5  H 0 1 N N N 13.062 -53.197 4.682  3.638  -3.781 2.724  SER 1 HG   polymer 1 1 65  ? ? ? 
PRD_000817 H6  H6  H 0 1 N N N 7.578  -52.609 4.124  2.897  -4.536 0.650  ALA 2 H    polymer 1 1 66  ? ? ? 
PRD_000817 H7  H7  H 0 1 N N N 6.264  -50.922 4.875  1.765  -4.741 -2.107 ALA 2 HA   polymer 1 1 67  ? ? ? 
PRD_000817 H8  H8  H 0 1 N N N 5.889  -50.667 7.336  2.272  -7.056 -0.180 ALA 2 HB1  polymer 1 1 68  ? ? ? 
PRD_000817 H9  H9  H 0 1 N N N 5.834  -52.380 6.797  1.485  -7.183 -1.771 ALA 2 HB2  polymer 1 1 69  ? ? ? 
PRD_000817 H10 H10 H 0 1 N N N 7.286  -51.752 7.647  3.200  -6.720 -1.662 ALA 2 HB3  polymer 1 1 70  ? ? ? 
PRD_000817 H11 H11 H 0 1 N N N 8.762  -50.091 3.869  -0.613 -5.143 -2.170 LYS 3 H    polymer 1 1 71  ? ? ? 
PRD_000817 H12 H12 H 0 1 N N N 8.989  -47.480 5.396  -2.473 -5.879 -0.525 LYS 3 HA   polymer 1 1 72  ? ? ? 
PRD_000817 H13 H13 H 0 1 N N N 11.030 -48.688 3.489  -2.584 -4.567 1.550  LYS 3 HB2  polymer 1 1 73  ? ? ? 
PRD_000817 H14 H14 H 0 1 N N N 11.210 -47.222 4.511  -0.987 -5.343 1.427  LYS 3 HB3  polymer 1 1 74  ? ? ? 
PRD_000817 H15 H15 H 0 1 N N N 11.056 -50.081 5.530  -0.085 -3.212 0.443  LYS 3 HG2  polymer 1 1 75  ? ? ? 
PRD_000817 H16 H16 H 0 1 N N N 12.555 -49.116 5.308  -1.669 -2.453 0.728  LYS 3 HG3  polymer 1 1 76  ? ? ? 
PRD_000817 H17 H17 H 0 1 N N N 11.496 -47.363 6.835  -1.471 -2.838 3.135  LYS 3 HD2  polymer 1 1 77  ? ? ? 
PRD_000817 H18 H18 H 0 1 N N N 10.238 -48.589 7.213  0.043  -3.743 2.899  LYS 3 HD3  polymer 1 1 78  ? ? ? 
PRD_000817 H19 H19 H 0 1 N N N 12.303 -50.168 7.648  1.064  -1.677 1.897  LYS 3 HE2  polymer 1 1 79  ? ? ? 
PRD_000817 H20 H20 H 0 1 N N N 13.210 -48.625 7.809  -0.429 -0.791 2.289  LYS 3 HE3  polymer 1 1 80  ? ? ? 
PRD_000817 H21 H21 H 0 1 N N N 12.355 -49.389 9.910  1.363  -2.128 4.190  LYS 3 HZ1  polymer 1 1 81  ? ? ? 
PRD_000817 H22 H22 H 0 1 N N N 11.643 -47.977 9.502  1.158  -0.503 4.006  LYS 3 HZ2  polymer 1 1 82  ? ? ? 
PRD_000817 H23 H23 H 0 1 N N N 10.819 -49.378 9.355  -0.074 -1.428 4.591  LYS 3 HZ3  polymer 1 1 83  ? ? ? 
PRD_000817 H24 H24 H 0 1 N N N 9.045  -45.606 4.037  -3.617 -3.227 0.645  ILE 4 H    polymer 1 1 84  ? ? ? 
PRD_000817 H25 H25 H 0 1 N N N 7.230  -45.673 1.847  -3.959 -1.888 -2.003 ILE 4 HA   polymer 1 1 85  ? ? ? 
PRD_000817 H26 H26 H 0 1 N N N 8.257  -43.677 3.364  -5.907 -3.401 -1.502 ILE 4 HB   polymer 1 1 86  ? ? ? 
PRD_000817 H27 H27 H 0 0 N N N 7.403  -42.068 1.456  -6.569 -0.428 -1.324 ILE 4 HG12 polymer 1 1 87  ? ? ? 
PRD_000817 H28 H28 H 0 0 N N N 6.914  -43.604 0.662  -6.142 -1.280 -2.827 ILE 4 HG13 polymer 1 1 88  ? ? ? 
PRD_000817 H29 H29 H 0 0 N N N 9.614  -42.143 1.987  -5.805 -3.221 0.969  ILE 4 HG21 polymer 1 1 89  ? ? ? 
PRD_000817 H30 H30 H 0 0 N N N 10.467 -43.684 2.341  -6.265 -1.505 0.863  ILE 4 HG22 polymer 1 1 90  ? ? ? 
PRD_000817 H31 H31 H 0 0 N N N 9.742  -43.410 0.721  -7.416 -2.767 0.362  ILE 4 HG23 polymer 1 1 91  ? ? ? 
PRD_000817 H32 H32 H 0 0 N N N 5.030  -42.632 1.975  -8.495 -1.957 -1.004 ILE 4 HD11 polymer 1 1 92  ? ? ? 
PRD_000817 H33 H33 H 0 0 N N N 5.548  -44.206 2.668  -8.602 -1.112 -2.567 ILE 4 HD12 polymer 1 1 93  ? ? ? 
PRD_000817 H34 H34 H 0 0 N N N 6.037  -42.671 3.462  -8.068 -2.809 -2.507 ILE 4 HD13 polymer 1 1 94  ? ? ? 
PRD_000817 H35 H35 H 0 1 N N N 10.739 -46.016 2.037  -4.361 0.487  -1.857 ASP 5 H    polymer 1 1 95  ? ? ? 
PRD_000817 H36 H36 H 0 1 N N N 10.955 -45.775 -0.896 -5.019 2.206  -0.033 ASP 5 HA   polymer 1 1 96  ? ? ? 
PRD_000817 H37 H37 H 0 1 N N N 13.471 -45.908 -0.563 -4.390 0.581  1.769  ASP 5 HB2  polymer 1 1 97  ? ? ? 
PRD_000817 H38 H38 H 0 1 N N N 12.665 -44.440 0.087  -2.680 0.779  1.316  ASP 5 HB3  polymer 1 1 98  ? ? ? 
PRD_000817 H39 H39 H 0 1 N N N 13.237 -46.473 3.235  -2.960 3.253  3.937  ASP 5 HD2  polymer 1 1 99  ? ? ? 
PRD_000817 H40 H40 H 0 1 N N N 10.341 -48.142 1.251  -2.311 3.265  1.090  ASN 6 H    polymer 1 1 100 ? ? ? 
PRD_000817 H41 H41 H 0 1 N N N 11.054 -50.246 -0.657 -1.110 3.827  -1.586 ASN 6 HA   polymer 1 1 101 ? ? ? 
PRD_000817 H42 H42 H 0 1 N N N 13.129 -49.940 0.732  -1.757 5.852  0.605  ASN 6 HB2  polymer 1 1 102 ? ? ? 
PRD_000817 H43 H43 H 0 1 N N N 12.148 -50.341 2.183  -0.797 6.210  -0.851 ASN 6 HB3  polymer 1 1 103 ? ? ? 
PRD_000817 H44 H44 H 0 0 N N N 13.464 -53.620 1.576  -2.981 7.789  -0.814 ASN 6 HD21 polymer 1 1 104 ? ? ? 
PRD_000817 H45 H45 H 0 0 N N N 13.712 -52.147 2.452  -4.223 7.197  -1.778 ASN 6 HD22 polymer 1 1 105 ? ? ? 
PRD_000817 H46 H46 H 0 1 N N N 8.806  -50.204 -0.779 1.270  4.256  -1.524 LEU 7 H    polymer 1 1 106 ? ? ? 
PRD_000817 H47 H47 H 0 1 N N N 7.121  -50.156 1.549  3.083  4.753  0.252  LEU 7 HA   polymer 1 1 107 ? ? ? 
PRD_000817 H48 H48 H 0 1 N N N 6.633  -50.825 -1.360 3.143  3.108  2.113  LEU 7 HB2  polymer 1 1 108 ? ? ? 
PRD_000817 H49 H49 H 0 1 N N N 5.348  -51.060 -0.128 1.604  4.003  2.102  LEU 7 HB3  polymer 1 1 109 ? ? ? 
PRD_000817 H50 H50 H 0 1 N N N 6.741  -48.424 -0.841 0.729  2.031  0.626  LEU 7 HG   polymer 1 1 110 ? ? ? 
PRD_000817 H51 H51 H 0 0 N N N 4.459  -47.960 -1.710 1.925  -0.136 1.275  LEU 7 HD11 polymer 1 1 111 ? ? ? 
PRD_000817 H52 H52 H 0 0 N N N 5.216  -49.391 -2.487 2.802  0.911  0.133  LEU 7 HD12 polymer 1 1 112 ? ? ? 
PRD_000817 H53 H53 H 0 0 N N N 3.963  -49.615 -1.220 3.268  0.880  1.851  LEU 7 HD13 polymer 1 1 113 ? ? ? 
PRD_000817 H54 H54 H 0 0 N N N 5.061  -47.286 0.620  0.085  2.530  3.009  LEU 7 HD21 polymer 1 1 114 ? ? ? 
PRD_000817 H55 H55 H 0 0 N N N 4.392  -48.874 1.126  0.081  0.791  2.628  LEU 7 HD22 polymer 1 1 115 ? ? ? 
PRD_000817 H56 H56 H 0 0 N N N 6.057  -48.406 1.611  1.432  1.498  3.546  LEU 7 HD23 polymer 1 1 116 ? ? ? 
PRD_000817 H57 H57 H 0 1 N N N 8.587  -52.774 -0.297 4.214  1.982  1.092  ASP 8 H    polymer 1 1 117 ? ? ? 
PRD_000817 H58 H58 H 0 1 N N N 7.472  -55.046 0.863  4.618  0.992  -1.697 ASP 8 HA   polymer 1 1 118 ? ? ? 
PRD_000817 H59 H59 H 0 1 N N N 10.143 -54.407 -0.295 6.766  1.475  0.418  ASP 8 HB2  polymer 1 1 119 ? ? ? 
PRD_000817 H60 H60 H 0 1 N N N 9.985  -55.925 0.652  7.039  0.634  -1.127 ASP 8 HB3  polymer 1 1 120 ? ? ? 
PRD_000817 H61 H61 H 0 1 N N N 9.033  -56.744 -2.722 7.916  4.122  -1.846 ASP 8 HD2  polymer 1 1 121 ? ? ? 
# 
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_000817 N1  C1  SING N N 1   
PRD_000817 N1  H1  SING N N 2   
PRD_000817 C1  C2  SING N N 3   
PRD_000817 C1  C3  SING N N 4   
PRD_000817 C1  H2  SING N N 5   
PRD_000817 C2  O1  DOUB N N 6   
PRD_000817 C3  O2  SING N N 7   
PRD_000817 C3  H3  SING N N 8   
PRD_000817 C3  H4  SING N N 9   
PRD_000817 O2  H5  SING N N 10  
PRD_000817 N2  C4  SING N N 11  
PRD_000817 N2  H6  SING N N 12  
PRD_000817 C4  C5  SING N N 13  
PRD_000817 C4  C6  SING N N 14  
PRD_000817 C4  H7  SING N N 15  
PRD_000817 C5  O3  DOUB N N 16  
PRD_000817 C6  H8  SING N N 17  
PRD_000817 C6  H9  SING N N 18  
PRD_000817 C6  H10 SING N N 19  
PRD_000817 N3  C7  SING N N 20  
PRD_000817 N3  H11 SING N N 21  
PRD_000817 C7  C8  SING N N 22  
PRD_000817 C7  C9  SING N N 23  
PRD_000817 C7  H12 SING N N 24  
PRD_000817 C8  O4  DOUB N N 25  
PRD_000817 C9  C10 SING N N 26  
PRD_000817 C9  H13 SING N N 27  
PRD_000817 C9  H14 SING N N 28  
PRD_000817 C10 C11 SING N N 29  
PRD_000817 C10 H15 SING N N 30  
PRD_000817 C10 H16 SING N N 31  
PRD_000817 C11 C12 SING N N 32  
PRD_000817 C11 H17 SING N N 33  
PRD_000817 C11 H18 SING N N 34  
PRD_000817 C12 N4  SING N N 35  
PRD_000817 C12 H19 SING N N 36  
PRD_000817 C12 H20 SING N N 37  
PRD_000817 N4  H21 SING N N 38  
PRD_000817 N4  H22 SING N N 39  
PRD_000817 N4  H23 SING N N 40  
PRD_000817 N5  C13 SING N N 41  
PRD_000817 N5  H24 SING N N 42  
PRD_000817 C13 C14 SING N N 43  
PRD_000817 C13 C15 SING N N 44  
PRD_000817 C13 H25 SING N N 45  
PRD_000817 C14 O5  DOUB N N 46  
PRD_000817 C15 C16 SING N N 47  
PRD_000817 C15 C17 SING N N 48  
PRD_000817 C15 H26 SING N N 49  
PRD_000817 C16 C18 SING N N 50  
PRD_000817 C16 H27 SING N N 51  
PRD_000817 C16 H28 SING N N 52  
PRD_000817 C17 H29 SING N N 53  
PRD_000817 C17 H30 SING N N 54  
PRD_000817 C17 H31 SING N N 55  
PRD_000817 C18 H32 SING N N 56  
PRD_000817 C18 H33 SING N N 57  
PRD_000817 C18 H34 SING N N 58  
PRD_000817 N6  C19 SING N N 59  
PRD_000817 N6  H35 SING N N 60  
PRD_000817 C19 C20 SING N N 61  
PRD_000817 C19 C21 SING N N 62  
PRD_000817 C19 H36 SING N N 63  
PRD_000817 C20 O6  DOUB N N 64  
PRD_000817 C21 C22 SING N N 65  
PRD_000817 C21 H37 SING N N 66  
PRD_000817 C21 H38 SING N N 67  
PRD_000817 C22 O7  DOUB N N 68  
PRD_000817 C22 O8  SING N N 69  
PRD_000817 O8  H39 SING N N 70  
PRD_000817 N7  C23 SING N N 71  
PRD_000817 N7  H40 SING N N 72  
PRD_000817 C23 C24 SING N N 73  
PRD_000817 C23 C25 SING N N 74  
PRD_000817 C23 H41 SING N N 75  
PRD_000817 C24 O9  DOUB N N 76  
PRD_000817 C25 C26 SING N N 77  
PRD_000817 C25 H42 SING N N 78  
PRD_000817 C25 H43 SING N N 79  
PRD_000817 C26 O10 DOUB N N 80  
PRD_000817 C26 N8  SING N N 81  
PRD_000817 N8  H44 SING N N 82  
PRD_000817 N8  H45 SING N N 83  
PRD_000817 N9  C27 SING N N 84  
PRD_000817 N9  H46 SING N N 85  
PRD_000817 C27 C28 SING N N 86  
PRD_000817 C27 C29 SING N N 87  
PRD_000817 C27 H47 SING N N 88  
PRD_000817 C28 O11 DOUB N N 89  
PRD_000817 C29 C30 SING N N 90  
PRD_000817 C29 H48 SING N N 91  
PRD_000817 C29 H49 SING N N 92  
PRD_000817 C30 C31 SING N N 93  
PRD_000817 C30 C32 SING N N 94  
PRD_000817 C30 H50 SING N N 95  
PRD_000817 C31 H51 SING N N 96  
PRD_000817 C31 H52 SING N N 97  
PRD_000817 C31 H53 SING N N 98  
PRD_000817 C32 H54 SING N N 99  
PRD_000817 C32 H55 SING N N 100 
PRD_000817 C32 H56 SING N N 101 
PRD_000817 N10 C33 SING N N 102 
PRD_000817 N10 H57 SING N N 103 
PRD_000817 C33 C34 SING N N 104 
PRD_000817 C33 C35 SING N N 105 
PRD_000817 C33 H58 SING N N 106 
PRD_000817 C34 O12 DOUB N N 107 
PRD_000817 C35 C36 SING N N 108 
PRD_000817 C35 H59 SING N N 109 
PRD_000817 C35 H60 SING N N 110 
PRD_000817 C36 O13 DOUB N N 111 
PRD_000817 C36 O14 SING N N 112 
PRD_000817 O14 H61 SING N N 113 
PRD_000817 N1  C34 SING N N 114 
PRD_000817 C2  N2  SING N N 115 
PRD_000817 C5  N3  SING N N 116 
PRD_000817 C8  N5  SING N N 117 
PRD_000817 C14 N6  SING N N 118 
PRD_000817 C20 N7  SING N N 119 
PRD_000817 C24 N9  SING N N 120 
PRD_000817 C28 N10 SING N N 121 
# 
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_000817 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+])C)CO"                                                                                                                                                                                                                                                                 
PRD_000817 InChI            InChI                1.03  "InChI=1S/C36H60N10O14/c1-6-17(4)28-36(60)44-23(14-27(51)52)33(57)42-21(12-25(38)48)32(56)41-20(11-16(2)3)31(55)43-22(13-26(49)50)34(58)45-24(15-47)35(59)39-18(5)29(53)40-19(30(54)46-28)9-7-8-10-37/h16-24,28,47H,6-15,37H2,1-5H3,(H2,38,48)(H,39,59)(H,40,53)(H,41,56)(H,42,57)(H,43,55)(H,44,60)(H,45,58)(H,46,54)(H,49,50)(H,51,52)/p+1/t17-,18?,19-,20?,21?,22?,23-,24?,28-/m0/s1" 
PRD_000817 InChIKey         InChI                1.03  SJXWBRVGXSNWBH-XBTATYMUSA-O                                                                                                                                                                                                                                                                                                                                                              
PRD_000817 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)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_000817 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)NC(=O)[CH](CO)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_000817 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+])C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                             
PRD_000817 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+])C)CO)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_000817 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alanyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl)"                                                                                                                                                               
PRD_000817 "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]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
