data_PRDCC_002298
# 
_chem_comp.id                                    PRD_002298 
_chem_comp.name                                  "N2-[4-(carbamimidamidomethyl)phenyl]acetyl-D-lysyl-L-lysyl-D-arginine" 
_chem_comp.formula                               "C28 H51 N11 O5" 
_chem_comp.formula_weight                        621.775 
_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_002298 C1  C1  C 0 1 N N N -10.975 28.864 11.799 -4.355  1.128  -2.009 2UE 1 C1   polymer 1 1 1  ? ? ? 
PRD_002298 N1  N1  N 0 1 N N N -10.573 25.947 6.334  -9.616  -1.467 0.595  2UE 1 N1   polymer 1 1 2  ? ? ? 
PRD_002298 O1  O1  O 0 1 N N N -13.350 28.900 11.294 -3.746  -0.144 -0.116 2UE 1 O1   polymer 1 1 3  ? ? ? 
PRD_002298 C2  C2  C 0 1 N N N -12.429 29.338 11.985 -3.363  0.561  -1.026 2UE 1 C2   polymer 1 1 4  ? ? ? 
PRD_002298 N2  N2  N 0 1 N N N -11.103 23.928 5.324  -11.979 -1.749 0.521  2UE 1 N2   polymer 1 1 5  ? ? ? 
PRD_002298 C3  C3  C 0 1 Y N N -10.681 28.438 10.494 -5.743  0.670  -1.642 2UE 1 C3   polymer 1 1 6  ? ? ? 
PRD_002298 N3  N3  N 0 1 N N N -9.034  24.905 4.935  -10.712 -2.753 2.185  2UE 1 N3   polymer 1 1 7  ? ? ? 
PRD_002298 C4  C4  C 0 1 Y N N -11.227 29.061 9.374  -6.243  -0.509 -2.163 2UE 1 C4   polymer 1 1 8  ? ? ? 
PRD_002298 C5  C5  C 0 1 Y N N -9.801  27.375 10.317 -6.515  1.428  -0.781 2UE 1 C5   polymer 1 1 9  ? ? ? 
PRD_002298 C6  C6  C 0 1 Y N N -10.914 28.617 8.094  -7.516  -0.928 -1.826 2UE 1 C6   polymer 1 1 10 ? ? ? 
PRD_002298 C7  C7  C 0 1 Y N N -10.035 27.552 7.924  -8.290  -0.168 -0.969 2UE 1 C7   polymer 1 1 11 ? ? ? 
PRD_002298 C8  C8  C 0 1 Y N N -9.482  26.931 9.039  -7.789  1.008  -0.445 2UE 1 C8   polymer 1 1 12 ? ? ? 
PRD_002298 C9  C9  C 0 1 N N N -9.714  27.098 6.647  -9.679  -0.625 -0.603 2UE 1 C9   polymer 1 1 13 ? ? ? 
PRD_002298 C10 C10 C 0 1 N N N -10.234 24.928 5.531  -10.768 -2.003 1.120  2UE 1 C10  polymer 1 1 14 ? ? ? 
PRD_002298 N4  N4  N 0 1 N N N -12.623 30.244 12.960 -2.051  0.839  -1.157 DLY 2 N    polymer 1 1 15 ? ? ? 
PRD_002298 C11 C11 C 0 1 N N R -11.574 30.792 13.842 -1.087  0.288  -0.200 DLY 2 CA   polymer 1 1 16 ? ? ? 
PRD_002298 C12 C12 C 0 1 N N N -11.244 32.223 13.402 0.270   0.200  -0.850 DLY 2 C    polymer 1 1 17 ? ? ? 
PRD_002298 O2  O2  O 0 1 N N N -12.103 32.849 12.784 0.417   0.561  -1.998 DLY 2 O    polymer 1 1 18 ? ? ? 
PRD_002298 C13 C13 C 0 1 N N N -12.191 30.863 15.241 -1.007  1.200  1.026  DLY 2 CB   polymer 1 1 19 ? ? ? 
PRD_002298 C14 C14 C 0 1 N N N -12.207 29.472 15.881 -2.352  1.191  1.756  DLY 2 CG   polymer 1 1 20 ? ? ? 
PRD_002298 C15 C15 C 0 1 N N N -13.632 28.905 15.859 -2.272  2.103  2.982  DLY 2 CD   polymer 1 1 21 ? ? ? 
PRD_002298 C16 C16 C 0 1 N N N -14.261 29.046 17.248 -3.617  2.094  3.712  DLY 2 CE   polymer 1 1 22 ? ? ? 
PRD_002298 N5  N5  N 0 1 N N N -15.637 29.563 17.162 -3.540  2.970  4.889  DLY 2 NZ   polymer 1 1 23 ? ? ? 
PRD_002298 N6  N6  N 0 1 N N N -10.053 32.804 13.716 1.320   -0.281 -0.154 LYS 3 N    polymer 1 1 24 ? ? ? 
PRD_002298 C17 C17 C 0 1 N N S -8.822  32.322 14.422 2.639   -0.367 -0.786 LYS 3 CA   polymer 1 1 25 ? ? ? 
PRD_002298 C18 C18 C 0 1 N N N -7.970  31.420 13.510 3.453   -1.437 -0.106 LYS 3 C    polymer 1 1 26 ? ? ? 
PRD_002298 O3  O3  O 0 1 N N N -7.768  30.237 13.784 2.977   -2.067 0.816  LYS 3 O    polymer 1 1 27 ? ? ? 
PRD_002298 C19 C19 C 0 1 N N N -9.023  31.725 15.832 3.356   0.979  -0.655 LYS 3 CB   polymer 1 1 28 ? ? ? 
PRD_002298 C20 C20 C 0 1 N N N -8.088  32.437 16.814 2.595   2.042  -1.450 LYS 3 CG   polymer 1 1 29 ? ? ? 
PRD_002298 C21 C21 C 0 1 N N N -8.658  32.339 18.237 3.311   3.387  -1.319 LYS 3 CD   polymer 1 1 30 ? ? ? 
PRD_002298 C22 C22 C 0 1 N N N -8.691  33.727 18.886 2.550   4.450  -2.115 LYS 3 CE   polymer 1 1 31 ? ? ? 
PRD_002298 N7  N7  N 1 1 N N N -9.800  34.531 18.348 3.239   5.741  -1.989 LYS 3 NZ   polymer 1 1 32 ? ? ? 
PRD_002298 N8  N8  N 0 1 N N N -7.463  32.076 12.445 4.708   -1.696 -0.521 DAR 4 N    polymer 1 1 33 ? ? ? 
PRD_002298 C23 C23 C 0 1 N N R -6.609  31.482 11.393 5.499   -2.737 0.140  DAR 4 CA   polymer 1 1 34 ? ? ? 
PRD_002298 C24 C24 C 0 1 N N N -7.347  30.345 10.692 6.989   -2.439 -0.043 DAR 4 CB   polymer 1 1 35 ? ? ? 
PRD_002298 C25 C25 C 0 1 N N N -8.404  30.944 9.771  7.342   -1.139 0.684  DAR 4 CG   polymer 1 1 36 ? ? ? 
PRD_002298 C26 C26 C 0 1 N N N -7.865  30.835 8.351  8.831   -0.841 0.501  DAR 4 CD   polymer 1 1 37 ? ? ? 
PRD_002298 N9  N9  N 0 1 N N N -8.420  31.909 7.523  9.169   0.403  1.197  DAR 4 NE   polymer 1 1 38 ? ? ? 
PRD_002298 C27 C27 C 0 1 N N N -9.155  31.686 6.432  10.454  0.873  1.173  DAR 4 CZ   polymer 1 1 39 ? ? ? 
PRD_002298 N10 N10 N 0 1 N N N -9.414  30.433 6.034  11.397  0.199  0.517  DAR 4 NH1  polymer 1 1 40 ? ? ? 
PRD_002298 N11 N11 N 1 1 N N N -9.607  32.724 5.724  10.761  2.004  1.806  DAR 4 NH2  polymer 1 1 41 ? ? ? 
PRD_002298 C28 C28 C 0 1 N N N -5.292  30.958 11.971 5.176   -4.076 -0.470 DAR 4 C    polymer 1 1 42 ? ? ? 
PRD_002298 O4  O4  O 0 1 N N N -5.138  29.716 11.988 4.369   -4.154 -1.365 DAR 4 O    polymer 1 1 43 ? ? ? 
PRD_002298 O5  O5  O 0 1 N Y N -4.462  31.812 12.356 5.786   -5.184 -0.019 DAR 4 OXT  polymer 1 1 44 ? ? ? 
PRD_002298 H1  H1  H 0 1 N N N -10.793 28.025 12.487 -4.312  2.216  -1.982 2UE 1 H1   polymer 1 1 45 ? ? ? 
PRD_002298 H2  H2  H 0 1 N N N -10.303 29.698 12.051 -4.111  0.779  -3.013 2UE 1 H1A  polymer 1 1 46 ? ? ? 
PRD_002298 H3  H3  H 0 1 N N N -11.481 25.922 6.752  -8.761  -1.647 1.017  2UE 1 HN1  polymer 1 1 47 ? ? ? 
PRD_002298 H4  H4  H 0 1 N N N -10.855 23.166 4.725  -12.021 -1.191 -0.272 2UE 1 HN2  polymer 1 1 48 ? ? ? 
PRD_002298 H5  H5  H 0 0 N N N -11.999 23.944 5.768  -12.792 -2.127 0.891  2UE 1 HN2A polymer 1 1 49 ? ? ? 
PRD_002298 H6  H6  H 0 1 N N N -8.914  24.092 4.366  -11.525 -3.131 2.555  2UE 1 HN3  polymer 1 1 50 ? ? ? 
PRD_002298 H7  H7  H 0 1 N N N -11.900 29.896 9.501  -5.638  -1.102 -2.832 2UE 1 H4   polymer 1 1 51 ? ? ? 
PRD_002298 H8  H8  H 0 1 N N N -9.363  26.892 11.178 -6.123  2.346  -0.371 2UE 1 H5   polymer 1 1 52 ? ? ? 
PRD_002298 H9  H9  H 0 1 N N N -11.353 29.098 7.233  -7.907  -1.849 -2.233 2UE 1 H6   polymer 1 1 53 ? ? ? 
PRD_002298 H10 H10 H 0 1 N N N -8.803  26.101 8.911  -8.392  1.600  0.228  2UE 1 H8   polymer 1 1 54 ? ? ? 
PRD_002298 H11 H11 H 0 1 N N N -8.658  26.793 6.616  -10.102 -1.198 -1.428 2UE 1 H9   polymer 1 1 55 ? ? ? 
PRD_002298 H12 H12 H 0 1 N N N -9.885  27.900 5.914  -10.306 0.243  -0.403 2UE 1 H9A  polymer 1 1 56 ? ? ? 
PRD_002298 H13 H13 H 0 1 N N N -13.557 30.574 13.099 -1.745  1.403  -1.884 DLY 2 H    polymer 1 1 57 ? ? ? 
PRD_002298 H14 H14 H 0 1 N N N -10.671 30.163 13.842 -1.408  -0.707 0.107  DLY 2 HA   polymer 1 1 58 ? ? ? 
PRD_002298 H15 H15 H 0 1 N N N -11.596 31.544 15.867 -0.227  0.840  1.696  DLY 2 HB2  polymer 1 1 59 ? ? ? 
PRD_002298 H16 H16 H 0 1 N N N -13.221 31.240 15.165 -0.773  2.216  0.708  DLY 2 HB3  polymer 1 1 60 ? ? ? 
PRD_002298 H17 H17 H 0 1 N N N -11.539 28.803 15.318 -3.132  1.551  1.085  DLY 2 HG2  polymer 1 1 61 ? ? ? 
PRD_002298 H18 H18 H 0 1 N N N -11.859 29.545 16.922 -2.586  0.175  2.073  DLY 2 HG3  polymer 1 1 62 ? ? ? 
PRD_002298 H19 H19 H 0 1 N N N -14.236 29.460 15.125 -1.492  1.743  3.652  DLY 2 HD2  polymer 1 1 63 ? ? ? 
PRD_002298 H20 H20 H 0 1 N N N -13.599 27.842 15.578 -2.038  3.119  2.664  DLY 2 HD3  polymer 1 1 64 ? ? ? 
PRD_002298 H21 H21 H 0 1 N N N -14.278 28.060 17.735 -4.397  2.454  3.042  DLY 2 HE2  polymer 1 1 65 ? ? ? 
PRD_002298 H22 H22 H 0 1 N N N -13.654 29.740 17.847 -3.851  1.078  4.030  DLY 2 HE3  polymer 1 1 66 ? ? ? 
PRD_002298 H23 H23 H 0 1 N N N -16.021 29.644 18.082 -3.261  3.903  4.628  DLY 2 HZ1  polymer 1 1 67 ? ? ? 
PRD_002298 H24 H24 H 0 1 N N N -15.628 30.462 16.724 -4.417  2.981  5.389  DLY 2 HZ2  polymer 1 1 68 ? ? ? 
PRD_002298 H25 H25 H 0 1 N N N -9.986  33.754 13.411 1.202   -0.570 0.764  LYS 3 H    polymer 1 1 69 ? ? ? 
PRD_002298 H26 H26 H 0 1 N N N -8.209  33.221 14.582 2.522   -0.614 -1.841 LYS 3 HA   polymer 1 1 70 ? ? ? 
PRD_002298 H27 H27 H 0 1 N N N -10.067 31.868 16.147 3.394   1.269  0.395  LYS 3 HB2  polymer 1 1 71 ? ? ? 
PRD_002298 H28 H28 H 0 1 N N N -8.789  30.650 15.814 4.370   0.890  -1.045 LYS 3 HB3  polymer 1 1 72 ? ? ? 
PRD_002298 H29 H29 H 0 1 N N N -7.096  31.962 16.784 2.556   1.751  -2.500 LYS 3 HG2  polymer 1 1 73 ? ? ? 
PRD_002298 H30 H30 H 0 1 N N N -7.996  33.496 16.529 1.581   2.130  -1.060 LYS 3 HG3  polymer 1 1 74 ? ? ? 
PRD_002298 H31 H31 H 0 1 N N N -9.679  31.933 18.193 3.350   3.677  -0.269 LYS 3 HD2  polymer 1 1 75 ? ? ? 
PRD_002298 H32 H32 H 0 1 N N N -8.024  31.671 18.838 4.325   3.298  -1.709 LYS 3 HD3  polymer 1 1 76 ? ? ? 
PRD_002298 H33 H33 H 0 1 N N N -8.822  33.614 19.972 2.512   4.159  -3.164 LYS 3 HE2  polymer 1 1 77 ? ? ? 
PRD_002298 H34 H34 H 0 1 N N N -7.741  34.242 18.683 1.536   4.539  -1.725 LYS 3 HE3  polymer 1 1 78 ? ? ? 
PRD_002298 H35 H35 H 0 1 N N N -9.802  35.431 18.785 4.177   5.659  -2.350 LYS 3 HZ1  polymer 1 1 79 ? ? ? 
PRD_002298 H36 H36 H 0 1 N N N -9.684  34.640 17.361 2.737   6.442  -2.513 LYS 3 HZ2  polymer 1 1 80 ? ? ? 
PRD_002298 H37 H37 H 0 1 N N N -10.667 34.069 18.533 3.274   6.010  -1.017 LYS 3 HZ3  polymer 1 1 81 ? ? ? 
PRD_002298 H38 H38 H 0 1 N N N -7.684  33.048 12.360 5.089   -1.192 -1.258 DAR 4 H    polymer 1 1 82 ? ? ? 
PRD_002298 H39 H39 H 0 1 N N N -6.374  32.254 10.646 5.260   -2.754 1.203  DAR 4 HA   polymer 1 1 83 ? ? ? 
PRD_002298 H40 H40 H 0 1 N N N -6.635  29.750 10.101 7.577   -3.258 0.372  DAR 4 HB2  polymer 1 1 84 ? ? ? 
PRD_002298 H41 H41 H 0 1 N N N -7.831  29.700 11.441 7.211   -2.333 -1.105 DAR 4 HB3  polymer 1 1 85 ? ? ? 
PRD_002298 H42 H42 H 0 1 N N N -9.346  30.384 9.862  6.754   -0.320 0.270  DAR 4 HG2  polymer 1 1 86 ? ? ? 
PRD_002298 H43 H43 H 0 1 N N N -8.578  31.999 10.030 7.120   -1.245 1.746  DAR 4 HG3  polymer 1 1 87 ? ? ? 
PRD_002298 H44 H44 H 0 1 N N N -6.768  30.919 8.370  9.419   -1.660 0.916  DAR 4 HD2  polymer 1 1 88 ? ? ? 
PRD_002298 H45 H45 H 0 1 N N N -8.151  29.862 7.926  9.053   -0.736 -0.561 DAR 4 HD3  polymer 1 1 89 ? ? ? 
PRD_002298 H46 H46 H 0 1 N N N -8.239  32.856 7.789  8.482   0.893  1.675  DAR 4 HE   polymer 1 1 90 ? ? ? 
PRD_002298 H47 H47 H 0 0 N N N -9.948  30.272 5.204  11.173  -0.625 0.056  DAR 4 HH11 polymer 1 1 91 ? ? ? 
PRD_002298 H48 H48 H 0 0 N N N -9.074  29.659 6.567  12.308  0.532  0.500  DAR 4 HH12 polymer 1 1 92 ? ? ? 
PRD_002298 H49 H49 H 0 0 N N N -10.141 32.568 4.893  10.074  2.494  2.283  DAR 4 HH21 polymer 1 1 93 ? ? ? 
PRD_002298 H50 H50 H 0 0 N N N -9.411  33.657 6.025  11.672  2.337  1.788  DAR 4 HH22 polymer 1 1 94 ? ? ? 
PRD_002298 H51 H51 H 0 1 N Y N -3.680  31.375 12.671 5.547   -6.020 -0.441 DAR 4 HXT  polymer 1 1 95 ? ? ? 
# 
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_002298 C1  C3  SING N N 1  
PRD_002298 C1  C2  SING N N 2  
PRD_002298 C1  H1  SING N N 3  
PRD_002298 C1  H2  SING N N 4  
PRD_002298 C9  N1  SING N N 5  
PRD_002298 N1  C10 SING N N 6  
PRD_002298 N1  H3  SING N N 7  
PRD_002298 O1  C2  DOUB N N 8  
PRD_002298 C10 N2  SING N N 9  
PRD_002298 N2  H4  SING N N 10 
PRD_002298 N2  H5  SING N N 11 
PRD_002298 C4  C3  DOUB Y N 12 
PRD_002298 C3  C5  SING Y N 13 
PRD_002298 C10 N3  DOUB N N 14 
PRD_002298 N3  H6  SING N N 15 
PRD_002298 C4  C6  SING Y N 16 
PRD_002298 C4  H7  SING N N 17 
PRD_002298 C5  C8  DOUB Y N 18 
PRD_002298 C5  H8  SING N N 19 
PRD_002298 C6  C7  DOUB Y N 20 
PRD_002298 C6  H9  SING N N 21 
PRD_002298 C8  C7  SING Y N 22 
PRD_002298 C7  C9  SING N N 23 
PRD_002298 C8  H10 SING N N 24 
PRD_002298 C9  H11 SING N N 25 
PRD_002298 C9  H12 SING N N 26 
PRD_002298 N4  C11 SING N N 27 
PRD_002298 N4  H13 SING N N 28 
PRD_002298 C11 C12 SING N N 29 
PRD_002298 C11 C13 SING N N 30 
PRD_002298 C11 H14 SING N N 31 
PRD_002298 C12 O2  DOUB N N 32 
PRD_002298 C13 C14 SING N N 33 
PRD_002298 C13 H15 SING N N 34 
PRD_002298 C13 H16 SING N N 35 
PRD_002298 C14 C15 SING N N 36 
PRD_002298 C14 H17 SING N N 37 
PRD_002298 C14 H18 SING N N 38 
PRD_002298 C15 C16 SING N N 39 
PRD_002298 C15 H19 SING N N 40 
PRD_002298 C15 H20 SING N N 41 
PRD_002298 C16 N5  SING N N 42 
PRD_002298 C16 H21 SING N N 43 
PRD_002298 C16 H22 SING N N 44 
PRD_002298 N5  H23 SING N N 45 
PRD_002298 N5  H24 SING N N 46 
PRD_002298 N6  C17 SING N N 47 
PRD_002298 N6  H25 SING N N 48 
PRD_002298 C17 C18 SING N N 49 
PRD_002298 C17 C19 SING N N 50 
PRD_002298 C17 H26 SING N N 51 
PRD_002298 C18 O3  DOUB N N 52 
PRD_002298 C19 C20 SING N N 53 
PRD_002298 C19 H27 SING N N 54 
PRD_002298 C19 H28 SING N N 55 
PRD_002298 C20 C21 SING N N 56 
PRD_002298 C20 H29 SING N N 57 
PRD_002298 C20 H30 SING N N 58 
PRD_002298 C21 C22 SING N N 59 
PRD_002298 C21 H31 SING N N 60 
PRD_002298 C21 H32 SING N N 61 
PRD_002298 C22 N7  SING N N 62 
PRD_002298 C22 H33 SING N N 63 
PRD_002298 C22 H34 SING N N 64 
PRD_002298 N7  H35 SING N N 65 
PRD_002298 N7  H36 SING N N 66 
PRD_002298 N7  H37 SING N N 67 
PRD_002298 N8  C23 SING N N 68 
PRD_002298 N8  H38 SING N N 69 
PRD_002298 C23 C24 SING N N 70 
PRD_002298 C23 C28 SING N N 71 
PRD_002298 C23 H39 SING N N 72 
PRD_002298 C24 C25 SING N N 73 
PRD_002298 C24 H40 SING N N 74 
PRD_002298 C24 H41 SING N N 75 
PRD_002298 C25 C26 SING N N 76 
PRD_002298 C25 H42 SING N N 77 
PRD_002298 C25 H43 SING N N 78 
PRD_002298 C26 N9  SING N N 79 
PRD_002298 C26 H44 SING N N 80 
PRD_002298 C26 H45 SING N N 81 
PRD_002298 N9  C27 SING N N 82 
PRD_002298 N9  H46 SING N N 83 
PRD_002298 C27 N10 SING N N 84 
PRD_002298 C27 N11 DOUB N N 85 
PRD_002298 N10 H47 SING N N 86 
PRD_002298 N10 H48 SING N N 87 
PRD_002298 N11 H49 SING N N 88 
PRD_002298 N11 H50 SING N N 89 
PRD_002298 C28 O4  DOUB N N 90 
PRD_002298 C28 O5  SING N N 91 
PRD_002298 O5  H51 SING N N 92 
PRD_002298 C2  N4  SING N N 93 
PRD_002298 C12 N6  SING N N 94 
PRD_002298 C18 N8  SING N N 95 
# 
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_002298 InChI            InChI                1.06  "InChI=1S/C28H49N11O5/c29-13-3-1-6-20(37-23(40)16-18-9-11-19(12-10-18)17-36-28(33)34)24(41)38-21(7-2-4-14-30)25(42)39-22(26(43)44)8-5-15-35-27(31)32/h9-12,20-22H,1-8,13-17,29-30H2,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,31,32,35)(H4,33,34,36)/p+2/t20-,21+,22-/m1/s1" 
PRD_002298 InChIKey         InChI                1.06  ANDLDIBVPOMSJO-BHIFYINESA-P                                                                                                                                                                                                                                                
PRD_002298 SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@@H](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                         
PRD_002298 SMILES           CACTVS               3.385 "NCCCC[CH](NC(=O)Cc1ccc(CNC(N)=N)cc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O"                                                                                                                                                                              
PRD_002298 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCc1ccc(cc1)CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O"                                                                                                                                                                    
PRD_002298 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)NC(CCCCN)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)CNC(=N)N"                                                                                                                                                                                       
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_pdbx_chem_comp_identifier.comp_id           PRD_002298 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[[[(4~{R})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-6-azanyl-2-[2-[4-(carbamimidamidomethyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium" 
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