data_PRDCC_000825
# 
_chem_comp.id                                    PRD_000825 
_chem_comp.name                                  "ATKIDNLD peptide" 
_chem_comp.formula                               "C37 H63 N10 O14" 
_chem_comp.formula_weight                        871.955 
_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_000825 N1  N1  N 0 1 N N N -6.226 -14.973 4.302  -1.655 3.504  -0.936 ALA 1 N    polymer 1 1 1   ? ? ? 
PRD_000825 C1  C1  C 0 1 N N S -5.840 -15.513 5.611  -0.530 4.259  -0.343 ALA 1 CA   polymer 1 1 2   ? ? ? 
PRD_000825 C2  C2  C 0 1 N N N -5.459 -14.406 6.619  0.695  4.028  -1.197 ALA 1 C    polymer 1 1 3   ? ? ? 
PRD_000825 O1  O1  O 0 1 N N N -4.839 -14.685 7.654  0.592  3.505  -2.285 ALA 1 O    polymer 1 1 4   ? ? ? 
PRD_000825 C3  C3  C 0 1 N N N -4.679 -16.544 5.439  -0.258 3.740  1.072  ALA 1 CB   polymer 1 1 5   ? ? ? 
PRD_000825 N2  N2  N 0 1 N N N -5.837 -13.158 6.320  1.904  4.421  -0.714 THR 2 N    polymer 1 1 6   ? ? ? 
PRD_000825 C4  C4  C 0 1 N N S -5.404 -11.925 7.078  3.096  4.082  -1.519 THR 2 CA   polymer 1 1 7   ? ? ? 
PRD_000825 C5  C5  C 0 1 N N N -3.884 -11.707 7.224  3.871  3.009  -0.796 THR 2 C    polymer 1 1 8   ? ? ? 
PRD_000825 O2  O2  O 0 1 N N N -3.399 -11.310 8.283  4.759  3.315  -0.027 THR 2 O    polymer 1 1 9   ? ? ? 
PRD_000825 C6  C6  C 0 1 N N R -6.116 -11.771 8.493  3.972  5.328  -1.674 THR 2 CB   polymer 1 1 10  ? ? ? 
PRD_000825 O3  O3  O 0 1 N N N -7.451 -12.302 8.419  4.475  5.718  -0.395 THR 2 OG1  polymer 1 1 11  ? ? ? 
PRD_000825 C7  C7  C 0 1 N N N -6.147 -10.263 8.961  3.138  6.468  -2.263 THR 2 CG2  polymer 1 1 12  ? ? ? 
PRD_000825 N3  N3  N 0 1 N N N -3.132 -11.961 6.153  3.546  1.703  -1.014 LYS 3 N    polymer 1 1 13  ? ? ? 
PRD_000825 C8  C8  C 0 1 N N S -1.675 -11.807 6.185  4.267  0.705  -0.192 LYS 3 CA   polymer 1 1 14  ? ? ? 
PRD_000825 C9  C9  C 0 1 N N N -1.287 -10.955 4.986  4.104  -0.645 -0.847 LYS 3 C    polymer 1 1 15  ? ? ? 
PRD_000825 O4  O4  O 0 1 N N N -1.974 -10.986 3.985  3.680  -0.720 -1.981 LYS 3 O    polymer 1 1 16  ? ? ? 
PRD_000825 C10 C10 C 0 1 N N N -1.011 -13.194 6.074  3.652  0.663  1.211  LYS 3 CB   polymer 1 1 17  ? ? ? 
PRD_000825 C11 C11 C 0 1 N N N -1.452 -14.208 7.149  3.880  2.005  1.909  LYS 3 CG   polymer 1 1 18  ? ? ? 
PRD_000825 C12 C12 C 0 1 N N N -0.884 -13.808 8.503  3.266  1.963  3.309  LYS 3 CD   polymer 1 1 19  ? ? ? 
PRD_000825 C13 C13 C 0 1 N N N -1.457 -14.769 9.599  3.494  3.306  4.007  LYS 3 CE   polymer 1 1 20  ? ? ? 
PRD_000825 N4  N4  N 1 1 N N N -0.968 -14.256 10.887 2.904  3.265  5.352  LYS 3 NZ   polymer 1 1 21  ? ? ? 
PRD_000825 N5  N5  N 0 1 N N N -0.190 -10.204 5.068  4.441  -1.764 -0.152 ILE 4 N    polymer 1 1 22  ? ? ? 
PRD_000825 C14 C14 C 0 1 N N S 0.249  -9.347  3.933  4.134  -3.061 -0.791 ILE 4 CA   polymer 1 1 23  ? ? ? 
PRD_000825 C15 C15 C 0 1 N N N 0.424  -10.169 2.633  3.024  -3.728 -0.013 ILE 4 C    polymer 1 1 24  ? ? ? 
PRD_000825 O5  O5  O 0 1 N N N 0.111  -9.700  1.504  3.288  -4.495 0.889  ILE 4 O    polymer 1 1 25  ? ? ? 
PRD_000825 C16 C16 C 0 1 N N S 1.585  -8.621  4.260  5.380  -3.948 -0.777 ILE 4 CB   polymer 1 1 26  ? ? ? 
PRD_000825 C17 C17 C 0 1 N N N 1.735  -7.323  3.458  6.537  -3.212 -1.455 ILE 4 CG1  polymer 1 1 27  ? ? ? 
PRD_000825 C18 C18 C 0 1 N N N 2.744  -9.535  3.974  5.089  -5.247 -1.530 ILE 4 CG2  polymer 1 1 28  ? ? ? 
PRD_000825 C19 C19 C 0 1 N N N 1.062  -6.145  4.087  7.814  -4.046 -1.331 ILE 4 CD1  polymer 1 1 29  ? ? ? 
PRD_000825 N6  N6  N 0 1 N N N 0.898  -11.407 2.814  1.735  -3.444 -0.348 ASP 5 N    polymer 1 1 30  ? ? ? 
PRD_000825 C20 C20 C 0 1 N N S 1.190  -12.312 1.682  0.688  -4.030 0.518  ASP 5 CA   polymer 1 1 31  ? ? ? 
PRD_000825 C21 C21 C 0 1 N N N 0.018  -13.282 1.457  -0.622 -3.987 -0.234 ASP 5 C    polymer 1 1 32  ? ? ? 
PRD_000825 O6  O6  O 0 1 N N N 0.120  -14.172 0.631  -0.633 -3.739 -1.420 ASP 5 O    polymer 1 1 33  ? ? ? 
PRD_000825 C22 C22 C 0 1 N N N 2.527  -13.086 1.897  0.560  -3.197 1.798  ASP 5 CB   polymer 1 1 34  ? ? ? 
PRD_000825 C23 C23 C 0 1 N N N 2.528  -13.904 3.165  0.236  -1.769 1.437  ASP 5 CG   polymer 1 1 35  ? ? ? 
PRD_000825 O7  O7  O 0 1 N N N 3.432  -14.731 3.362  0.209  -1.430 0.278  ASP 5 OD1  polymer 1 1 36  ? ? ? 
PRD_000825 O8  O8  O 0 1 N N N 1.600  -13.758 4.003  -0.021 -0.875 2.404  ASP 5 OD2  polymer 1 1 37  ? ? ? 
PRD_000825 N7  N7  N 0 1 N N N -1.058 -13.145 2.238  -1.775 -4.235 0.444  ASN 6 N    polymer 1 1 38  ? ? ? 
PRD_000825 C24 C24 C 0 1 N N S -2.294 -13.905 1.956  -3.041 -4.059 -0.299 ASN 6 CA   polymer 1 1 39  ? ? ? 
PRD_000825 C25 C25 C 0 1 N N N -3.436 -13.127 2.589  -3.750 -2.844 0.245  ASN 6 C    polymer 1 1 40  ? ? ? 
PRD_000825 O9  O9  O 0 1 N N N -3.779 -13.270 3.810  -4.543 -2.961 1.158  ASN 6 O    polymer 1 1 41  ? ? ? 
PRD_000825 C26 C26 C 0 1 N N N -2.196 -15.379 2.407  -3.919 -5.297 -0.105 ASN 6 CB   polymer 1 1 42  ? ? ? 
PRD_000825 C27 C27 C 0 1 N N N -3.413 -16.238 1.957  -3.250 -6.491 -0.734 ASN 6 CG   polymer 1 1 43  ? ? ? 
PRD_000825 O10 O10 O 0 1 N N N -4.436 -15.729 1.493  -2.176 -6.366 -1.282 ASN 6 OD1  polymer 1 1 44  ? ? ? 
PRD_000825 N8  N8  N 0 1 N N N -3.289 -17.550 2.122  -3.845 -7.700 -0.686 ASN 6 ND2  polymer 1 1 45  ? ? ? 
PRD_000825 N9  N9  N 0 1 N N N -3.977 -12.225 1.768  -3.476 -1.626 -0.300 LEU 7 N    polymer 1 1 46  ? ? ? 
PRD_000825 C28 C28 C 0 1 N N S -4.967 -11.291 2.319  -4.112 -0.459 0.352  LEU 7 CA   polymer 1 1 47  ? ? ? 
PRD_000825 C29 C29 C 0 1 N N N -6.217 -12.061 2.833  -4.038 0.708  -0.601 LEU 7 C    polymer 1 1 48  ? ? ? 
PRD_000825 O11 O11 O 0 1 N N N -6.802 -11.659 3.846  -3.749 0.526  -1.764 LEU 7 O    polymer 1 1 49  ? ? ? 
PRD_000825 C30 C30 C 0 1 N N N -5.301 -10.172 1.335  -3.342 -0.113 1.632  LEU 7 CB   polymer 1 1 50  ? ? ? 
PRD_000825 C31 C31 C 0 1 N N N -4.200 -9.095  1.199  -4.277 0.599  2.612  LEU 7 CG   polymer 1 1 51  ? ? ? 
PRD_000825 C32 C32 C 0 1 N N N -4.696 -8.077  0.212  -5.356 -0.375 3.087  LEU 7 CD1  polymer 1 1 52  ? ? ? 
PRD_000825 C33 C33 C 0 1 N N N -3.817 -8.419  2.575  -3.472 1.095  3.816  LEU 7 CD2  polymer 1 1 53  ? ? ? 
PRD_000825 N10 N10 N 0 1 N N N -6.555 -13.174 2.161  -4.304 1.960  -0.135 ASP 8 N    polymer 1 1 54  ? ? ? 
PRD_000825 C34 C34 C 0 1 N N S -7.652 -14.101 2.553  -4.081 3.077  -1.075 ASP 8 CA   polymer 1 1 55  ? ? ? 
PRD_000825 C35 C35 C 0 1 N N N -7.487 -14.703 3.946  -2.911 3.892  -0.577 ASP 8 C    polymer 1 1 56  ? ? ? 
PRD_000825 O12 O12 O 0 1 N N N -8.478 -14.933 4.655  -3.097 4.860  0.129  ASP 8 O    polymer 1 1 57  ? ? ? 
PRD_000825 C36 C36 C 0 1 N N N -7.762 -15.255 1.549  -5.333 3.954  -1.136 ASP 8 CB   polymer 1 1 58  ? ? ? 
PRD_000825 C37 C37 C 0 1 N N N -8.581 -14.888 0.336  -6.473 3.162  -1.723 ASP 8 CG   polymer 1 1 59  ? ? ? 
PRD_000825 O13 O13 O 0 1 N N N -9.403 -13.950 0.449  -6.301 2.014  -2.058 ASP 8 OD1  polymer 1 1 60  ? ? ? 
PRD_000825 O14 O14 O 0 1 N N N -8.389 -15.524 -0.728 -7.678 3.732  -1.874 ASP 8 OD2  polymer 1 1 61  ? ? ? 
PRD_000825 H1  H1  H 0 1 N N N -5.502 -14.796 3.635  -1.503 2.766  -1.559 ALA 1 H    polymer 1 1 62  ? ? ? 
PRD_000825 H2  H2  H 0 1 N N N -6.700 -16.057 6.029  -0.756 5.322  -0.310 ALA 1 HA   polymer 1 1 63  ? ? ? 
PRD_000825 H3  H3  H 0 1 N N N -4.395 -16.945 6.423  -0.002 2.682  1.028  ALA 1 HB1  polymer 1 1 64  ? ? ? 
PRD_000825 H4  H4  H 0 1 N N N -5.013 -17.367 4.791  0.571  4.297  1.510  ALA 1 HB2  polymer 1 1 65  ? ? ? 
PRD_000825 H5  H5  H 0 1 N N N -3.811 -16.046 4.981  -1.149 3.873  1.686  ALA 1 HB3  polymer 1 1 66  ? ? ? 
PRD_000825 H6  H6  H 0 1 N N N -6.449 -13.032 5.540  1.982  4.916  0.123  THR 2 H    polymer 1 1 67  ? ? ? 
PRD_000825 H7  H7  H 0 1 N N N -5.765 -11.071 6.486  2.787  3.718  -2.495 THR 2 HA   polymer 1 1 68  ? ? ? 
PRD_000825 H8  H8  H 0 1 N N N -5.529 -12.342 9.228  4.805  5.106  -2.340 THR 2 HB   polymer 1 1 69  ? ? ? 
PRD_000825 H9  H9  H 0 1 N N N -7.876 -12.210 9.264  3.787  5.932  0.251  THR 2 HG1  polymer 1 1 70  ? ? ? 
PRD_000825 H10 H10 H 0 0 N N N -6.644 -10.192 9.940  2.305  6.690  -1.597 THR 2 HG21 polymer 1 1 71  ? ? ? 
PRD_000825 H11 H11 H 0 0 N N N -5.118 -9.884  9.045  3.762  7.355  -2.373 THR 2 HG22 polymer 1 1 72  ? ? ? 
PRD_000825 H12 H12 H 0 0 N N N -6.700 -9.662  8.224  2.754  6.170  -3.239 THR 2 HG23 polymer 1 1 73  ? ? ? 
PRD_000825 H13 H13 H 0 1 N N N -3.572 -12.264 5.308  2.885  1.434  -1.678 LYS 3 H    polymer 1 1 74  ? ? ? 
PRD_000825 H14 H14 H 0 1 N N N -1.355 -11.315 7.115  5.322  0.959  -0.126 LYS 3 HA   polymer 1 1 75  ? ? ? 
PRD_000825 H15 H15 H 0 1 N N N -1.256 -13.613 5.087  2.582  0.471  1.133  LYS 3 HB2  polymer 1 1 76  ? ? ? 
PRD_000825 H16 H16 H 0 1 N N N 0.078  -13.060 6.156  4.122  -0.132 1.791  LYS 3 HB3  polymer 1 1 77  ? ? ? 
PRD_000825 H17 H17 H 0 1 N N N -2.550 -14.225 7.205  4.950  2.197  1.987  LYS 3 HG2  polymer 1 1 78  ? ? ? 
PRD_000825 H18 H18 H 0 1 N N N -1.083 -15.209 6.880  3.410  2.800  1.330  LYS 3 HG3  polymer 1 1 79  ? ? ? 
PRD_000825 H19 H19 H 0 1 N N N 0.213  -13.886 8.481  2.195  1.772  3.231  LYS 3 HD2  polymer 1 1 80  ? ? ? 
PRD_000825 H20 H20 H 0 1 N N N -1.173 -12.772 8.733  3.736  1.168  3.889  LYS 3 HD3  polymer 1 1 81  ? ? ? 
PRD_000825 H21 H21 H 0 1 N N N -2.557 -14.760 9.577  4.564  3.497  4.085  LYS 3 HE2  polymer 1 1 82  ? ? ? 
PRD_000825 H22 H22 H 0 1 N N N -1.095 -15.795 9.434  3.024  4.101  3.428  LYS 3 HE3  polymer 1 1 83  ? ? ? 
PRD_000825 H23 H23 H 0 1 N N N -1.306 -14.836 11.628 1.913  3.088  5.279  LYS 3 HZ1  polymer 1 1 84  ? ? ? 
PRD_000825 H24 H24 H 0 1 N N N 0.032  -14.261 10.890 3.339  2.530  5.888  LYS 3 HZ2  polymer 1 1 85  ? ? ? 
PRD_000825 H25 H25 H 0 1 N N N -1.297 -13.321 11.020 3.054  4.151  5.812  LYS 3 HZ3  polymer 1 1 86  ? ? ? 
PRD_000825 H26 H26 H 0 1 N N N 0.350  -10.216 5.910  4.874  -1.717 0.719  ILE 4 H    polymer 1 1 87  ? ? ? 
PRD_000825 H27 H27 H 0 1 N N N -0.518 -8.580  3.751  3.803  -2.892 -1.814 ILE 4 HA   polymer 1 1 88  ? ? ? 
PRD_000825 H28 H28 H 0 1 N N N 1.586  -8.371  5.331  5.650  -4.178 0.254  ILE 4 HB   polymer 1 1 89  ? ? ? 
PRD_000825 H29 H29 H 0 0 N N N 2.807  -7.098  3.359  6.303  -3.061 -2.509 ILE 4 HG12 polymer 1 1 90  ? ? ? 
PRD_000825 H30 H30 H 0 0 N N N 1.300  -7.479  2.460  6.686  -2.246 -0.973 ILE 4 HG13 polymer 1 1 91  ? ? ? 
PRD_000825 H31 H31 H 0 0 N N N 3.686  -9.017  4.207  5.946  -5.916 -1.445 ILE 4 HG21 polymer 1 1 92  ? ? ? 
PRD_000825 H32 H32 H 0 0 N N N 2.660  -10.439 4.595  4.210  -5.727 -1.102 ILE 4 HG22 polymer 1 1 93  ? ? ? 
PRD_000825 H33 H33 H 0 0 N N N 2.734  -9.818  2.911  4.906  -5.024 -2.581 ILE 4 HG23 polymer 1 1 94  ? ? ? 
PRD_000825 H34 H34 H 0 0 N N N 1.213  -5.256  3.457  8.639  -3.523 -1.814 ILE 4 HD11 polymer 1 1 95  ? ? ? 
PRD_000825 H35 H35 H 0 0 N N N -0.015 -6.347  4.184  8.048  -4.198 -0.277 ILE 4 HD12 polymer 1 1 96  ? ? ? 
PRD_000825 H36 H36 H 0 0 N N N 1.493  -5.966  5.083  7.665  -5.013 -1.813 ILE 4 HD13 polymer 1 1 97  ? ? ? 
PRD_000825 H37 H37 H 0 1 N N N 1.060  -11.731 3.746  1.511  -2.889 -1.119 ASP 5 H    polymer 1 1 98  ? ? ? 
PRD_000825 H38 H38 H 0 1 N N N 1.302  -11.706 0.771  0.934  -5.058 0.769  ASP 5 HA   polymer 1 1 99  ? ? ? 
PRD_000825 H39 H39 H 0 1 N N N 2.684  -13.761 1.043  -0.238 -3.604 2.418  ASP 5 HB2  polymer 1 1 100 ? ? ? 
PRD_000825 H40 H40 H 0 1 N N N 3.351  -12.359 1.947  1.500  -3.228 2.347  ASP 5 HB3  polymer 1 1 101 ? ? ? 
PRD_000825 H41 H41 H 0 1 N N N 1.734  -14.353 4.731  -0.223 0.029  2.124  ASP 5 HD2  polymer 1 1 102 ? ? ? 
PRD_000825 H42 H42 H 0 1 N N N -1.027 -12.523 3.020  -1.768 -4.528 1.372  ASN 6 H    polymer 1 1 103 ? ? ? 
PRD_000825 H43 H43 H 0 1 N N N -2.455 -13.905 0.868  -2.827 -3.913 -1.355 ASN 6 HA   polymer 1 1 104 ? ? ? 
PRD_000825 H44 H44 H 0 1 N N N -1.282 -15.816 1.979  -4.061 -5.478 0.960  ASN 6 HB2  polymer 1 1 105 ? ? ? 
PRD_000825 H45 H45 H 0 1 N N N -2.136 -15.406 3.505  -4.888 -5.132 -0.578 ASN 6 HB3  polymer 1 1 106 ? ? ? 
PRD_000825 H46 H46 H 0 0 N N N -4.040 -18.159 1.867  -4.704 -7.800 -0.247 ASN 6 HD21 polymer 1 1 107 ? ? ? 
PRD_000825 H47 H47 H 0 0 N N N -2.445 -17.929 2.501  -3.414 -8.469 -1.090 ASN 6 HD22 polymer 1 1 108 ? ? ? 
PRD_000825 H48 H48 H 0 1 N N N -3.715 -12.186 0.804  -2.899 -1.523 -1.079 LEU 7 H    polymer 1 1 109 ? ? ? 
PRD_000825 H49 H49 H 0 1 N N N -4.513 -10.813 3.200  -5.148 -0.677 0.592  LEU 7 HA   polymer 1 1 110 ? ? ? 
PRD_000825 H50 H50 H 0 1 N N N -5.467 -10.622 0.345  -2.966 -1.028 2.089  LEU 7 HB2  polymer 1 1 111 ? ? ? 
PRD_000825 H51 H51 H 0 1 N N N -6.225 -9.680  1.674  -2.506 0.541  1.387  LEU 7 HB3  polymer 1 1 112 ? ? ? 
PRD_000825 H52 H52 H 0 1 N N N -3.296 -9.573  0.794  -4.747 1.448  2.115  LEU 7 HG   polymer 1 1 113 ? ? ? 
PRD_000825 H53 H53 H 0 0 N N N -3.939 -7.289  0.085  -5.895 -0.769 2.225  LEU 7 HD11 polymer 1 1 114 ? ? ? 
PRD_000825 H54 H54 H 0 0 N N N -4.882 -8.565  -0.756 -4.890 -1.197 3.631  LEU 7 HD12 polymer 1 1 115 ? ? ? 
PRD_000825 H55 H55 H 0 0 N N N -5.630 -7.631  0.584  -6.053 0.146  3.744  LEU 7 HD13 polymer 1 1 116 ? ? ? 
PRD_000825 H56 H56 H 0 0 N N N -3.032 -7.666  2.408  -2.703 1.789  3.477  LEU 7 HD21 polymer 1 1 117 ? ? ? 
PRD_000825 H57 H57 H 0 0 N N N -4.706 -7.933  3.005  -4.138 1.602  4.514  LEU 7 HD22 polymer 1 1 118 ? ? ? 
PRD_000825 H58 H58 H 0 0 N N N -3.447 -9.187  3.270  -3.002 0.246  4.313  LEU 7 HD23 polymer 1 1 119 ? ? ? 
PRD_000825 H59 H59 H 0 1 N N N -6.032 -13.396 1.338  -4.631 2.113  0.769  ASP 8 H    polymer 1 1 120 ? ? ? 
PRD_000825 H60 H60 H 0 1 N N N -8.601 -13.545 2.534  -3.850 2.682  -2.061 ASP 8 HA   polymer 1 1 121 ? ? ? 
PRD_000825 H61 H61 H 0 1 N N N -6.750 -15.535 1.220  -5.597 4.280  -0.130 ASP 8 HB2  polymer 1 1 122 ? ? ? 
PRD_000825 H62 H62 H 0 1 N N N -8.236 -16.113 2.048  -5.136 4.825  -1.761 ASP 8 HB3  polymer 1 1 123 ? ? ? 
PRD_000825 H63 H63 H 0 1 N N N -8.956 -15.182 -1.409 -8.378 3.185  -2.255 ASP 8 HD2  polymer 1 1 124 ? ? ? 
# 
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_000825 N1  C1  SING N N 1   
PRD_000825 N1  H1  SING N N 2   
PRD_000825 C1  C2  SING N N 3   
PRD_000825 C1  C3  SING N N 4   
PRD_000825 C1  H2  SING N N 5   
PRD_000825 C2  O1  DOUB N N 6   
PRD_000825 C3  H3  SING N N 7   
PRD_000825 C3  H4  SING N N 8   
PRD_000825 C3  H5  SING N N 9   
PRD_000825 N2  C4  SING N N 10  
PRD_000825 N2  H6  SING N N 11  
PRD_000825 C4  C5  SING N N 12  
PRD_000825 C4  C6  SING N N 13  
PRD_000825 C4  H7  SING N N 14  
PRD_000825 C5  O2  DOUB N N 15  
PRD_000825 C6  O3  SING N N 16  
PRD_000825 C6  C7  SING N N 17  
PRD_000825 C6  H8  SING N N 18  
PRD_000825 O3  H9  SING N N 19  
PRD_000825 C7  H10 SING N N 20  
PRD_000825 C7  H11 SING N N 21  
PRD_000825 C7  H12 SING N N 22  
PRD_000825 N3  C8  SING N N 23  
PRD_000825 N3  H13 SING N N 24  
PRD_000825 C8  C9  SING N N 25  
PRD_000825 C8  C10 SING N N 26  
PRD_000825 C8  H14 SING N N 27  
PRD_000825 C9  O4  DOUB N N 28  
PRD_000825 C10 C11 SING N N 29  
PRD_000825 C10 H15 SING N N 30  
PRD_000825 C10 H16 SING N N 31  
PRD_000825 C11 C12 SING N N 32  
PRD_000825 C11 H17 SING N N 33  
PRD_000825 C11 H18 SING N N 34  
PRD_000825 C12 C13 SING N N 35  
PRD_000825 C12 H19 SING N N 36  
PRD_000825 C12 H20 SING N N 37  
PRD_000825 C13 N4  SING N N 38  
PRD_000825 C13 H21 SING N N 39  
PRD_000825 C13 H22 SING N N 40  
PRD_000825 N4  H23 SING N N 41  
PRD_000825 N4  H24 SING N N 42  
PRD_000825 N4  H25 SING N N 43  
PRD_000825 N5  C14 SING N N 44  
PRD_000825 N5  H26 SING N N 45  
PRD_000825 C14 C15 SING N N 46  
PRD_000825 C14 C16 SING N N 47  
PRD_000825 C14 H27 SING N N 48  
PRD_000825 C15 O5  DOUB N N 49  
PRD_000825 C16 C17 SING N N 50  
PRD_000825 C16 C18 SING N N 51  
PRD_000825 C16 H28 SING N N 52  
PRD_000825 C17 C19 SING N N 53  
PRD_000825 C17 H29 SING N N 54  
PRD_000825 C17 H30 SING N N 55  
PRD_000825 C18 H31 SING N N 56  
PRD_000825 C18 H32 SING N N 57  
PRD_000825 C18 H33 SING N N 58  
PRD_000825 C19 H34 SING N N 59  
PRD_000825 C19 H35 SING N N 60  
PRD_000825 C19 H36 SING N N 61  
PRD_000825 N6  C20 SING N N 62  
PRD_000825 N6  H37 SING N N 63  
PRD_000825 C20 C21 SING N N 64  
PRD_000825 C20 C22 SING N N 65  
PRD_000825 C20 H38 SING N N 66  
PRD_000825 C21 O6  DOUB N N 67  
PRD_000825 C22 C23 SING N N 68  
PRD_000825 C22 H39 SING N N 69  
PRD_000825 C22 H40 SING N N 70  
PRD_000825 C23 O7  DOUB N N 71  
PRD_000825 C23 O8  SING N N 72  
PRD_000825 O8  H41 SING N N 73  
PRD_000825 N7  C24 SING N N 74  
PRD_000825 N7  H42 SING N N 75  
PRD_000825 C24 C25 SING N N 76  
PRD_000825 C24 C26 SING N N 77  
PRD_000825 C24 H43 SING N N 78  
PRD_000825 C25 O9  DOUB N N 79  
PRD_000825 C26 C27 SING N N 80  
PRD_000825 C26 H44 SING N N 81  
PRD_000825 C26 H45 SING N N 82  
PRD_000825 C27 O10 DOUB N N 83  
PRD_000825 C27 N8  SING N N 84  
PRD_000825 N8  H46 SING N N 85  
PRD_000825 N8  H47 SING N N 86  
PRD_000825 N9  C28 SING N N 87  
PRD_000825 N9  H48 SING N N 88  
PRD_000825 C28 C29 SING N N 89  
PRD_000825 C28 C30 SING N N 90  
PRD_000825 C28 H49 SING N N 91  
PRD_000825 C29 O11 DOUB N N 92  
PRD_000825 C30 C31 SING N N 93  
PRD_000825 C30 H50 SING N N 94  
PRD_000825 C30 H51 SING N N 95  
PRD_000825 C31 C32 SING N N 96  
PRD_000825 C31 C33 SING N N 97  
PRD_000825 C31 H52 SING N N 98  
PRD_000825 C32 H53 SING N N 99  
PRD_000825 C32 H54 SING N N 100 
PRD_000825 C32 H55 SING N N 101 
PRD_000825 C33 H56 SING N N 102 
PRD_000825 C33 H57 SING N N 103 
PRD_000825 C33 H58 SING N N 104 
PRD_000825 N10 C34 SING N N 105 
PRD_000825 N10 H59 SING N N 106 
PRD_000825 C34 C35 SING N N 107 
PRD_000825 C34 C36 SING N N 108 
PRD_000825 C34 H60 SING N N 109 
PRD_000825 C35 O12 DOUB N N 110 
PRD_000825 C36 C37 SING N N 111 
PRD_000825 C36 H61 SING N N 112 
PRD_000825 C36 H62 SING N N 113 
PRD_000825 C37 O13 DOUB N N 114 
PRD_000825 C37 O14 SING N N 115 
PRD_000825 O14 H63 SING N N 116 
PRD_000825 N1  C35 SING N N 117 
PRD_000825 C2  N2  SING N N 118 
PRD_000825 C5  N3  SING N N 119 
PRD_000825 C9  N5  SING N N 120 
PRD_000825 C15 N6  SING N N 121 
PRD_000825 C21 N7  SING N N 122 
PRD_000825 C25 N9  SING N N 123 
PRD_000825 C29 N10 SING N N 124 
# 
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_000825 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(O)C)C"                                                                                                                                                                                                                                                                        
PRD_000825 InChI            InChI                1.03  "InChI=1S/C37H62N10O14/c1-7-17(4)28-36(60)45-24(15-27(52)53)35(59)43-22(13-25(39)49)34(58)42-21(12-16(2)3)33(57)44-23(14-26(50)51)32(56)40-18(5)30(54)47-29(19(6)48)37(61)41-20(31(55)46-28)10-8-9-11-38/h16-24,28-29,48H,7-15,38H2,1-6H3,(H2,39,49)(H,40,56)(H,41,61)(H,42,58)(H,43,59)(H,44,57)(H,45,60)(H,46,55)(H,47,54)(H,50,51)(H,52,53)/p+1/t17-,18+,19-,20-,21-,22-,23-,24-,28-,29-/m0/s1" 
PRD_000825 InChIKey         InChI                1.03  ASGLXLCTCAGAKW-FEFMTTLZSA-O                                                                                                                                                                                                                                                                                                                                                                        
PRD_000825 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](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)[C@@H](C)O"                                                                                                                                                                                                                               
PRD_000825 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](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)[CH](C)O"                                                                                                                                                                                                                                            
PRD_000825 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@@H](C)O)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                                                                               
PRD_000825 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(C)O)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_000825 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alanyl-L-threonyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl)"                                                                                                                                                                   
PRD_000825 "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-(2-methylpropyl)-23-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium" 
# 
