data_PRDCC_002303
# 
_chem_comp.id                                    PRD_002303 
_chem_comp.name                                  "[(3-{(3S,6S,9S,15R,20aS)-15-[(N-acetyl-L-phenylalanyl)amino]-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-9-yl}propyl)amino](amino)methaniminium" 
_chem_comp.formula                               "C47 H66 N11 O7" 
_chem_comp.formula_weight                        897.096 
_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_002303 C1  C1  C 0 1 N N N -3.580 29.678 14.202 7.176  2.700  -0.429 ACE 1 C    polymer 1 1 1   ? ? ? 
PRD_002303 O1  O1  O 0 1 N N N -3.704 29.766 15.423 6.116  3.270  -0.281 ACE 1 O    polymer 1 1 2   ? ? ? 
PRD_002303 C2  C2  C 0 1 N N N -4.630 30.175 13.253 8.396  3.474  -0.857 ACE 1 CH3  polymer 1 1 3   ? ? ? 
PRD_002303 N1  N1  N 0 1 N N N -2.511 29.130 13.633 7.264  1.374  -0.205 PHE 2 N    polymer 1 1 4   ? ? ? 
PRD_002303 C3  C3  C 0 1 N N S -1.400 28.639 14.438 6.080  0.622  0.216  PHE 2 CA   polymer 1 1 5   ? ? ? 
PRD_002303 C4  C4  C 0 1 N N N -0.650 29.796 15.086 5.007  0.743  -0.835 PHE 2 C    polymer 1 1 6   ? ? ? 
PRD_002303 O2  O2  O 0 1 N N N -0.541 30.879 14.511 5.046  1.650  -1.639 PHE 2 O    polymer 1 1 7   ? ? ? 
PRD_002303 C5  C5  C 0 1 N N N -0.442 27.801 13.588 5.562  1.186  1.541  PHE 2 CB   polymer 1 1 8   ? ? ? 
PRD_002303 C6  C6  C 0 1 Y N N 0.754  27.295 14.344 6.587  0.954  2.621  PHE 2 CG   polymer 1 1 9   ? ? ? 
PRD_002303 C7  C7  C 0 1 Y N N 0.648  26.196 15.181 7.562  1.903  2.864  PHE 2 CD1  polymer 1 1 10  ? ? ? 
PRD_002303 C8  C8  C 0 1 Y N N 1.986  27.919 14.219 6.549  -0.206 3.372  PHE 2 CD2  polymer 1 1 11  ? ? ? 
PRD_002303 C9  C9  C 0 1 Y N N 1.746  25.729 15.879 8.502  1.690  3.854  PHE 2 CE1  polymer 1 1 12  ? ? ? 
PRD_002303 C10 C10 C 0 1 Y N N 3.088  27.456 14.915 7.489  -0.419 4.363  PHE 2 CE2  polymer 1 1 13  ? ? ? 
PRD_002303 C11 C11 C 0 1 Y N N 2.967  26.359 15.745 8.467  0.528  4.602  PHE 2 CZ   polymer 1 1 14  ? ? ? 
PRD_002303 N2  N2  N 0 1 N N N -0.136 29.559 16.287 4.005  -0.157 -0.882 ORN 3 N    polymer 1 1 15  ? ? ? 
PRD_002303 C12 C12 C 0 1 N N S 0.607  30.577 17.014 2.962  -0.039 -1.904 ORN 3 CA   polymer 1 1 16  ? ? ? 
PRD_002303 C13 C13 C 0 1 N N N -0.356 31.508 17.753 2.343  -1.415 -2.163 ORN 3 CB   polymer 1 1 17  ? ? ? 
PRD_002303 C14 C14 C 0 1 N N N 0.264  32.819 18.197 3.026  -2.455 -1.273 ORN 3 CG   polymer 1 1 18  ? ? ? 
PRD_002303 C15 C15 C 0 1 N N N -0.720 33.777 18.848 2.470  -2.352 0.149  ORN 3 CD   polymer 1 1 19  ? ? ? 
PRD_002303 N3  N3  N 0 1 N N N -1.148 33.313 20.164 1.133  -2.995 0.176  ORN 3 NE   polymer 1 1 20  ? ? ? 
PRD_002303 C16 C16 C 0 1 N N N 1.567  29.922 17.997 1.893  0.908  -1.425 ORN 3 C    polymer 1 1 21  ? ? ? 
PRD_002303 O3  O3  O 0 1 N N N 1.140  29.199 18.896 1.181  0.594  -0.495 ORN 3 O    polymer 1 1 22  ? ? ? 
PRD_002303 N4  N4  N 0 1 N N N 2.873  30.173 17.827 1.726  2.103  -2.026 PRO 4 N    polymer 1 1 23  ? ? ? 
PRD_002303 C17 C17 C 0 1 N N S 3.894  29.577 18.695 0.701  3.087  -1.668 PRO 4 CA   polymer 1 1 24  ? ? ? 
PRD_002303 C18 C18 C 0 1 N N N 3.816  30.105 20.124 -0.636 2.397  -1.554 PRO 4 C    polymer 1 1 25  ? ? ? 
PRD_002303 O4  O4  O 0 1 N N N 3.403  31.245 20.339 -1.091 1.781  -2.494 PRO 4 O    polymer 1 1 26  ? ? ? 
PRD_002303 C19 C19 C 0 1 N N N 5.207  29.996 18.029 0.649  4.141  -2.776 PRO 4 CB   polymer 1 1 27  ? ? ? 
PRD_002303 C20 C20 C 0 1 N N N 4.871  31.256 17.310 1.728  3.750  -3.798 PRO 4 CG   polymer 1 1 28  ? ? ? 
PRD_002303 C21 C21 C 0 1 N N N 3.462  31.074 16.821 2.530  2.625  -3.129 PRO 4 CD   polymer 1 1 29  ? ? ? 
PRD_002303 C22 C22 C 0 1 N N N 6.491  28.676 22.255 -3.879 3.805  -0.956 ZAL 5 C1   polymer 1 1 30  ? ? ? 
PRD_002303 C23 C23 C 0 1 N N N 7.260  29.966 22.008 -4.369 3.189  -2.268 ZAL 5 C2   polymer 1 1 31  ? ? ? 
PRD_002303 C24 C24 C 0 1 N N N 8.222  30.333 23.116 -4.525 4.289  -3.320 ZAL 5 C3   polymer 1 1 32  ? ? ? 
PRD_002303 C25 C25 C 0 1 N N N 9.129  29.175 23.479 -5.541 5.323  -2.831 ZAL 5 C4   polymer 1 1 33  ? ? ? 
PRD_002303 C26 C26 C 0 1 N N N 8.312  27.970 23.892 -5.050 5.938  -1.519 ZAL 5 C5   polymer 1 1 34  ? ? ? 
PRD_002303 C27 C27 C 0 1 N N N 7.344  27.543 22.810 -4.895 4.839  -0.466 ZAL 5 C6   polymer 1 1 35  ? ? ? 
PRD_002303 N5  N5  N 0 1 N N N 4.203  29.277 21.088 -1.323 2.477  -0.382 ZAL 5 N    polymer 1 1 36  ? ? ? 
PRD_002303 C28 C28 C 0 1 N N R 4.221  29.682 22.451 -2.607 1.748  -0.327 ZAL 5 CA   polymer 1 1 37  ? ? ? 
PRD_002303 C29 C29 C 0 1 N N N 5.316  28.947 23.197 -3.723 2.705  0.097  ZAL 5 CB   polymer 1 1 38  ? ? ? 
PRD_002303 C30 C30 C 0 1 N N N 2.884  29.393 23.094 -2.487 0.633  0.681  ZAL 5 C    polymer 1 1 39  ? ? ? 
PRD_002303 O5  O5  O 0 1 N N N 2.375  28.243 23.024 -1.485 0.512  1.352  ZAL 5 O    polymer 1 1 40  ? ? ? 
PRD_002303 N6  N6  N 0 1 N N N 2.295  30.412 23.712 -3.533 -0.238 0.823  TRP 6 N    polymer 1 1 41  ? ? ? 
PRD_002303 C31 C31 C 0 1 N N S 1.061  30.237 24.470 -3.329 -1.291 1.848  TRP 6 CA   polymer 1 1 42  ? ? ? 
PRD_002303 C32 C32 C 0 1 N N N -0.127 30.953 23.831 -2.355 -2.306 1.307  TRP 6 C    polymer 1 1 43  ? ? ? 
PRD_002303 O6  O6  O 0 1 N N N -1.251 30.451 23.857 -2.257 -2.483 0.111  TRP 6 O    polymer 1 1 44  ? ? ? 
PRD_002303 C33 C33 C 0 1 N N N 1.261  30.721 25.907 -4.663 -1.973 2.157  TRP 6 CB   polymer 1 1 45  ? ? ? 
PRD_002303 C34 C34 C 0 1 Y N N 2.233  29.876 26.676 -5.601 -0.978 2.791  TRP 6 CG   polymer 1 1 46  ? ? ? 
PRD_002303 C35 C35 C 0 1 Y N N 1.948  28.753 27.396 -5.798 -0.793 4.106  TRP 6 CD1  polymer 1 1 47  ? ? ? 
PRD_002303 C36 C36 C 0 1 Y N N 3.648  30.079 26.793 -6.465 -0.026 2.090  TRP 6 CD2  polymer 1 1 48  ? ? ? 
PRD_002303 N7  N7  N 0 1 Y N N 3.094  28.246 27.958 -6.722 0.197  4.304  TRP 6 NE1  polymer 1 1 49  ? ? ? 
PRD_002303 C37 C37 C 0 1 Y N N 4.152  29.041 27.603 -7.150 0.686  3.091  TRP 6 CE2  polymer 1 1 50  ? ? ? 
PRD_002303 C38 C38 C 0 1 Y N N 4.537  31.036 26.294 -6.700 0.263  0.744  TRP 6 CE3  polymer 1 1 51  ? ? ? 
PRD_002303 C39 C39 C 0 1 Y N N 5.503  28.935 27.926 -8.058 1.675  2.723  TRP 6 CZ2  polymer 1 1 52  ? ? ? 
PRD_002303 C40 C40 C 0 1 Y N N 5.878  30.929 26.617 -7.596 1.237  0.406  TRP 6 CZ3  polymer 1 1 53  ? ? ? 
PRD_002303 C41 C41 C 0 1 Y N N 6.348  29.886 27.424 -8.274 1.944  1.390  TRP 6 CH2  polymer 1 1 54  ? ? ? 
PRD_002303 N8  N8  N 0 1 N N N 0.121  32.132 23.270 -1.586 -3.021 2.174  ARG 7 N    polymer 1 1 55  ? ? ? 
PRD_002303 C42 C42 C 0 1 N N S -0.910 32.858 22.535 -0.656 -3.997 1.566  ARG 7 CA   polymer 1 1 56  ? ? ? 
PRD_002303 C43 C43 C 0 1 N N N -0.349 33.393 21.223 0.697  -3.352 1.422  ARG 7 C    polymer 1 1 57  ? ? ? 
PRD_002303 O7  O7  O 0 1 N N N 0.783  33.875 21.173 1.389  -3.152 2.397  ARG 7 O    polymer 1 1 58  ? ? ? 
PRD_002303 C44 C44 C 0 1 N N N -1.481 34.008 23.369 -1.176 -4.411 0.188  ARG 7 CB   polymer 1 1 59  ? ? ? 
PRD_002303 C45 C45 C 0 1 N N N -2.446 33.585 24.469 -0.363 -5.601 -0.327 ARG 7 CG   polymer 1 1 60  ? ? ? 
PRD_002303 C46 C46 C 0 1 N N N -1.713 33.229 25.751 -0.883 -6.015 -1.705 ARG 7 CD   polymer 1 1 61  ? ? ? 
PRD_002303 N9  N9  N 0 1 N N N -0.788 34.284 26.150 -0.105 -7.155 -2.198 ARG 7 NE   polymer 1 1 62  ? ? ? 
PRD_002303 C47 C47 C 0 1 N N N -1.123 35.325 26.905 -0.391 -7.701 -3.419 ARG 7 CZ   polymer 1 1 63  ? ? ? 
PRD_002303 N10 N10 N 0 1 N N N -0.215 36.238 27.218 -1.377 -7.197 -4.160 ARG 7 NH1  polymer 1 1 64  ? ? ? 
PRD_002303 N11 N11 N 1 1 N N N -2.365 35.448 27.353 0.317  -8.737 -3.867 ARG 7 NH2  polymer 1 1 65  ? ? ? 
PRD_002303 H1  H1  H 0 1 N N N -5.468 30.601 13.823 8.923  3.839  0.025  ACE 1 H1   polymer 1 1 66  ? ? ? 
PRD_002303 H2  H2  H 0 1 N N N -4.199 30.950 12.602 9.056  2.825  -1.432 ACE 1 H2   polymer 1 1 67  ? ? ? 
PRD_002303 H3  H3  H 0 1 N N N -4.993 29.339 12.637 8.091  4.320  -1.473 ACE 1 H3   polymer 1 1 68  ? ? ? 
PRD_002303 H4  H4  H 0 1 N N N -2.469 29.053 12.637 8.112  0.917  -0.324 PHE 2 H    polymer 1 1 69  ? ? ? 
PRD_002303 H5  H5  H 0 1 N N N -1.795 27.997 15.239 6.343  -0.428 0.347  PHE 2 HA   polymer 1 1 70  ? ? ? 
PRD_002303 H6  H6  H 0 1 N N N -0.995 26.936 13.194 5.382  2.256  1.434  PHE 2 HB2  polymer 1 1 71  ? ? ? 
PRD_002303 H7  H7  H 0 1 N N N -0.087 28.421 12.752 4.631  0.686  1.810  PHE 2 HB3  polymer 1 1 72  ? ? ? 
PRD_002303 H8  H8  H 0 1 N N N -0.304 25.698 15.289 7.590  2.811  2.279  PHE 2 HD1  polymer 1 1 73  ? ? ? 
PRD_002303 H9  H9  H 0 1 N N N 2.086  28.777 13.570 5.784  -0.945 3.186  PHE 2 HD2  polymer 1 1 74  ? ? ? 
PRD_002303 H10 H10 H 0 1 N N N 1.649  24.872 16.529 9.265  2.431  4.044  PHE 2 HE1  polymer 1 1 75  ? ? ? 
PRD_002303 H11 H11 H 0 1 N N N 4.042  27.952 14.809 7.459  -1.324 4.951  PHE 2 HE2  polymer 1 1 76  ? ? ? 
PRD_002303 H12 H12 H 0 1 N N N 3.826  25.995 16.288 9.202  0.362  5.376  PHE 2 HZ   polymer 1 1 77  ? ? ? 
PRD_002303 H13 H13 H 0 1 N N N -0.263 28.658 16.702 3.974  -0.883 -0.239 ORN 3 H    polymer 1 1 78  ? ? ? 
PRD_002303 H14 H14 H 0 1 N N N 1.193  31.178 16.303 3.399  0.343  -2.827 ORN 3 HA   polymer 1 1 79  ? ? ? 
PRD_002303 H15 H15 H 0 1 N N N -1.199 31.734 17.083 1.278  -1.383 -1.934 ORN 3 HB2  polymer 1 1 80  ? ? ? 
PRD_002303 H16 H16 H 0 1 N N N -0.727 30.982 18.645 2.481  -1.684 -3.210 ORN 3 HB3  polymer 1 1 81  ? ? ? 
PRD_002303 H17 H17 H 0 1 N N N 1.062  32.597 18.921 2.834  -3.453 -1.667 ORN 3 HG2  polymer 1 1 82  ? ? ? 
PRD_002303 H18 H18 H 0 1 N N N 0.697  33.314 17.315 4.100  -2.271 -1.257 ORN 3 HG3  polymer 1 1 83  ? ? ? 
PRD_002303 H19 H19 H 0 1 N N N -0.239 34.760 18.958 3.137  -2.863 0.842  ORN 3 HD2  polymer 1 1 84  ? ? ? 
PRD_002303 H20 H20 H 0 1 N N N -1.604 33.872 18.200 2.378  -1.303 0.432  ORN 3 HD3  polymer 1 1 85  ? ? ? 
PRD_002303 H21 H21 H 0 1 N N N -2.064 32.926 20.271 0.610  -3.149 -0.626 ORN 3 HE1  polymer 1 1 86  ? ? ? 
PRD_002303 H22 H22 H 0 1 N N N 3.811  28.480 18.697 0.955  3.556  -0.717 PRO 4 HA   polymer 1 1 87  ? ? ? 
PRD_002303 H23 H23 H 0 1 N N N 5.987  30.175 18.784 -0.333 4.139  -3.250 PRO 4 HB2  polymer 1 1 88  ? ? ? 
PRD_002303 H24 H24 H 0 1 N N N 5.549  29.225 17.324 0.863  5.128  -2.365 PRO 4 HB3  polymer 1 1 89  ? ? ? 
PRD_002303 H25 H25 H 0 1 N N N 4.933  32.117 17.992 1.265  3.390  -4.716 PRO 4 HG2  polymer 1 1 90  ? ? ? 
PRD_002303 H26 H26 H 0 1 N N N 5.555  31.410 16.463 2.375  4.602  -4.008 PRO 4 HG3  polymer 1 1 91  ? ? ? 
PRD_002303 H27 H27 H 0 1 N N N 3.447  30.614 15.822 3.471  3.019  -2.747 PRO 4 HD2  polymer 1 1 92  ? ? ? 
PRD_002303 H28 H28 H 0 1 N N N 2.927  32.035 16.790 2.726  1.832  -3.851 PRO 4 HD3  polymer 1 1 93  ? ? ? 
PRD_002303 H29 H29 H 0 1 N N N 6.077  28.343 21.292 -2.917 4.290  -1.119 ZAL 5 H1   polymer 1 1 94  ? ? ? 
PRD_002303 H30 H30 H 0 1 N N N 7.833  29.853 21.076 -3.645 2.452  -2.616 ZAL 5 H2B  polymer 1 1 95  ? ? ? 
PRD_002303 H31 H31 H 0 1 N N N 6.534  30.785 21.895 -5.332 2.704  -2.104 ZAL 5 H2A  polymer 1 1 96  ? ? ? 
PRD_002303 H32 H32 H 0 1 N N N 8.841  31.180 22.784 -3.563 4.774  -3.484 ZAL 5 H3   polymer 1 1 97  ? ? ? 
PRD_002303 H33 H33 H 0 1 N N N 7.645  30.626 24.006 -4.874 3.850  -4.255 ZAL 5 H3A  polymer 1 1 98  ? ? ? 
PRD_002303 H34 H34 H 0 1 N N N 9.746  28.912 22.607 -5.652 6.106  -3.580 ZAL 5 H4   polymer 1 1 99  ? ? ? 
PRD_002303 H35 H35 H 0 1 N N N 9.781  29.474 24.313 -6.503 4.838  -2.667 ZAL 5 H4A  polymer 1 1 100 ? ? ? 
PRD_002303 H36 H36 H 0 1 N N N 8.995  27.135 24.107 -4.088 6.423  -1.682 ZAL 5 H5   polymer 1 1 101 ? ? ? 
PRD_002303 H37 H37 H 0 1 N N N 7.743  28.221 24.799 -5.774 6.675  -1.170 ZAL 5 H5A  polymer 1 1 102 ? ? ? 
PRD_002303 H38 H38 H 0 1 N N N 6.673  26.779 23.229 -5.857 4.353  -0.303 ZAL 5 H6   polymer 1 1 103 ? ? ? 
PRD_002303 H39 H39 H 0 1 N N N 7.922  27.108 21.981 -4.545 5.277  0.468  ZAL 5 H6A  polymer 1 1 104 ? ? ? 
PRD_002303 H40 H40 H 0 1 N N N 4.488  28.348 20.850 -0.989 2.984  0.374  ZAL 5 H    polymer 1 1 105 ? ? ? 
PRD_002303 H41 H41 H 0 1 N N N 4.416  30.763 22.517 -2.834 1.333  -1.309 ZAL 5 HA   polymer 1 1 106 ? ? ? 
PRD_002303 H42 H42 H 0 1 N N N 4.923  27.992 23.575 -3.471 3.154  1.057  ZAL 5 HB   polymer 1 1 107 ? ? ? 
PRD_002303 H43 H43 H 0 1 N N N 5.659  29.562 24.042 -4.659 2.154  0.188  ZAL 5 HBA  polymer 1 1 108 ? ? ? 
PRD_002303 H44 H44 H 0 1 N N N 2.708  31.321 23.656 -4.344 -0.173 0.296  TRP 6 H    polymer 1 1 109 ? ? ? 
PRD_002303 H45 H45 H 0 1 N N N 0.823  29.164 24.509 -2.924 -0.844 2.756  TRP 6 HA   polymer 1 1 110 ? ? ? 
PRD_002303 H46 H46 H 0 1 N N N 1.638  31.754 25.880 -5.102 -2.348 1.232  TRP 6 HB2  polymer 1 1 111 ? ? ? 
PRD_002303 H47 H47 H 0 1 N N N 0.290  30.698 26.424 -4.496 -2.804 2.843  TRP 6 HB3  polymer 1 1 112 ? ? ? 
PRD_002303 H48 H48 H 0 1 N N N 0.963  28.324 27.508 -5.300 -1.343 4.891  TRP 6 HD1  polymer 1 1 113 ? ? ? 
PRD_002303 H49 H49 H 0 1 N N N 3.148  27.429 28.533 -7.028 0.508  5.170  TRP 6 HE1  polymer 1 1 114 ? ? ? 
PRD_002303 H50 H50 H 0 1 N N N 4.184  31.843 25.669 -6.175 -0.282 -0.027 TRP 6 HE3  polymer 1 1 115 ? ? ? 
PRD_002303 H51 H51 H 0 1 N N N 5.869  28.132 28.549 -8.591 2.230  3.481  TRP 6 HZ2  polymer 1 1 116 ? ? ? 
PRD_002303 H52 H52 H 0 1 N N N 6.575  31.663 26.240 -7.777 1.461  -0.635 TRP 6 HZ3  polymer 1 1 117 ? ? ? 
PRD_002303 H53 H53 H 0 1 N N N 7.402  29.831 27.655 -8.978 2.712  1.107  TRP 6 HH2  polymer 1 1 118 ? ? ? 
PRD_002303 H54 H54 H 0 1 N N N 1.034  32.531 23.353 -1.644 -2.897 3.134  ARG 7 H    polymer 1 1 119 ? ? ? 
PRD_002303 H55 H55 H 0 1 N N N -1.733 32.168 22.299 -0.577 -4.874 2.208  ARG 7 HA   polymer 1 1 120 ? ? ? 
PRD_002303 H56 H56 H 0 1 N N N -0.640 34.540 23.838 -2.226 -4.695 0.266  ARG 7 HB2  polymer 1 1 121 ? ? ? 
PRD_002303 H57 H57 H 0 1 N N N -2.014 34.690 22.691 -1.076 -3.576 -0.504 ARG 7 HB3  polymer 1 1 122 ? ? ? 
PRD_002303 H58 H58 H 0 1 N N N -3.140 34.414 24.673 0.686  -5.318 -0.404 ARG 7 HG2  polymer 1 1 123 ? ? ? 
PRD_002303 H59 H59 H 0 1 N N N -3.014 32.707 24.127 -0.464 -6.437 0.366  ARG 7 HG3  polymer 1 1 124 ? ? ? 
PRD_002303 H60 H60 H 0 1 N N N -2.450 33.078 26.554 -1.933 -6.299 -1.627 ARG 7 HD2  polymer 1 1 125 ? ? ? 
PRD_002303 H61 H61 H 0 1 N N N -1.147 32.299 25.593 -0.783 -5.180 -2.398 ARG 7 HD3  polymer 1 1 126 ? ? ? 
PRD_002303 H62 H62 H 0 1 N N N 0.159  34.220 25.835 0.613  -7.521 -1.659 ARG 7 HE   polymer 1 1 127 ? ? ? 
PRD_002303 H63 H63 H 0 0 N N N -0.467 37.018 27.791 -1.892 -6.443 -3.833 ARG 7 HH11 polymer 1 1 128 ? ? ? 
PRD_002303 H64 H64 H 0 0 N N N 0.722  36.147 26.881 -1.579 -7.585 -5.025 ARG 7 HH12 polymer 1 1 129 ? ? ? 
PRD_002303 H65 H65 H 0 0 N N N -2.615 36.229 27.926 0.114  -9.124 -4.733 ARG 7 HH21 polymer 1 1 130 ? ? ? 
PRD_002303 H66 H66 H 0 0 N N N -3.052 34.760 27.118 1.034  -9.103 -3.328 ARG 7 HH22 polymer 1 1 131 ? ? ? 
# 
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_002303 C1  O1  DOUB N N 1   
PRD_002303 C1  C2  SING N N 2   
PRD_002303 C2  H1  SING N N 3   
PRD_002303 C2  H2  SING N N 4   
PRD_002303 C2  H3  SING N N 5   
PRD_002303 N1  C3  SING N N 6   
PRD_002303 N1  H4  SING N N 7   
PRD_002303 C3  C4  SING N N 8   
PRD_002303 C3  C5  SING N N 9   
PRD_002303 C3  H5  SING N N 10  
PRD_002303 C4  O2  DOUB N N 11  
PRD_002303 C5  C6  SING N N 12  
PRD_002303 C5  H6  SING N N 13  
PRD_002303 C5  H7  SING N N 14  
PRD_002303 C6  C7  DOUB Y N 15  
PRD_002303 C6  C8  SING Y N 16  
PRD_002303 C7  C9  SING Y N 17  
PRD_002303 C7  H8  SING N N 18  
PRD_002303 C8  C10 DOUB Y N 19  
PRD_002303 C8  H9  SING N N 20  
PRD_002303 C9  C11 DOUB Y N 21  
PRD_002303 C9  H10 SING N N 22  
PRD_002303 C10 C11 SING Y N 23  
PRD_002303 C10 H11 SING N N 24  
PRD_002303 C11 H12 SING N N 25  
PRD_002303 N2  C12 SING N N 26  
PRD_002303 N2  H13 SING N N 27  
PRD_002303 C12 C13 SING N N 28  
PRD_002303 C12 C16 SING N N 29  
PRD_002303 C12 H14 SING N N 30  
PRD_002303 C13 C14 SING N N 31  
PRD_002303 C13 H15 SING N N 32  
PRD_002303 C13 H16 SING N N 33  
PRD_002303 C14 C15 SING N N 34  
PRD_002303 C14 H17 SING N N 35  
PRD_002303 C14 H18 SING N N 36  
PRD_002303 C15 N3  SING N N 37  
PRD_002303 C15 H19 SING N N 38  
PRD_002303 C15 H20 SING N N 39  
PRD_002303 N3  H21 SING N N 40  
PRD_002303 C16 O3  DOUB N N 41  
PRD_002303 N4  C17 SING N N 42  
PRD_002303 N4  C21 SING N N 43  
PRD_002303 C17 C18 SING N N 44  
PRD_002303 C17 C19 SING N N 45  
PRD_002303 C17 H22 SING N N 46  
PRD_002303 C18 O4  DOUB N N 47  
PRD_002303 C19 C20 SING N N 48  
PRD_002303 C19 H23 SING N N 49  
PRD_002303 C19 H24 SING N N 50  
PRD_002303 C20 C21 SING N N 51  
PRD_002303 C20 H25 SING N N 52  
PRD_002303 C20 H26 SING N N 53  
PRD_002303 C21 H27 SING N N 54  
PRD_002303 C21 H28 SING N N 55  
PRD_002303 C22 C23 SING N N 56  
PRD_002303 C22 C27 SING N N 57  
PRD_002303 C22 C29 SING N N 58  
PRD_002303 C22 H29 SING N N 59  
PRD_002303 C23 C24 SING N N 60  
PRD_002303 C23 H30 SING N N 61  
PRD_002303 C23 H31 SING N N 62  
PRD_002303 C24 C25 SING N N 63  
PRD_002303 C24 H32 SING N N 64  
PRD_002303 C24 H33 SING N N 65  
PRD_002303 C25 C26 SING N N 66  
PRD_002303 C25 H34 SING N N 67  
PRD_002303 C25 H35 SING N N 68  
PRD_002303 C26 C27 SING N N 69  
PRD_002303 C26 H36 SING N N 70  
PRD_002303 C26 H37 SING N N 71  
PRD_002303 C27 H38 SING N N 72  
PRD_002303 C27 H39 SING N N 73  
PRD_002303 N5  C28 SING N N 74  
PRD_002303 N5  H40 SING N N 75  
PRD_002303 C28 C29 SING N N 76  
PRD_002303 C28 C30 SING N N 77  
PRD_002303 C28 H41 SING N N 78  
PRD_002303 C29 H42 SING N N 79  
PRD_002303 C29 H43 SING N N 80  
PRD_002303 C30 O5  DOUB N N 81  
PRD_002303 N6  C31 SING N N 82  
PRD_002303 N6  H44 SING N N 83  
PRD_002303 C31 C32 SING N N 84  
PRD_002303 C31 C33 SING N N 85  
PRD_002303 C31 H45 SING N N 86  
PRD_002303 C32 O6  DOUB N N 87  
PRD_002303 C33 C34 SING N N 88  
PRD_002303 C33 H46 SING N N 89  
PRD_002303 C33 H47 SING N N 90  
PRD_002303 C34 C35 DOUB Y N 91  
PRD_002303 C34 C36 SING Y N 92  
PRD_002303 C35 N7  SING Y N 93  
PRD_002303 C35 H48 SING N N 94  
PRD_002303 C36 C37 DOUB Y N 95  
PRD_002303 C36 C38 SING Y N 96  
PRD_002303 N7  C37 SING Y N 97  
PRD_002303 N7  H49 SING N N 98  
PRD_002303 C37 C39 SING Y N 99  
PRD_002303 C38 C40 DOUB Y N 100 
PRD_002303 C38 H50 SING N N 101 
PRD_002303 C39 C41 DOUB Y N 102 
PRD_002303 C39 H51 SING N N 103 
PRD_002303 C40 C41 SING Y N 104 
PRD_002303 C40 H52 SING N N 105 
PRD_002303 C41 H53 SING N N 106 
PRD_002303 N8  C42 SING N N 107 
PRD_002303 N8  H54 SING N N 108 
PRD_002303 C42 C43 SING N N 109 
PRD_002303 C42 C44 SING N N 110 
PRD_002303 C42 H55 SING N N 111 
PRD_002303 C43 O7  DOUB N N 112 
PRD_002303 C44 C45 SING N N 113 
PRD_002303 C44 H56 SING N N 114 
PRD_002303 C44 H57 SING N N 115 
PRD_002303 C45 C46 SING N N 116 
PRD_002303 C45 H58 SING N N 117 
PRD_002303 C45 H59 SING N N 118 
PRD_002303 C46 N9  SING N N 119 
PRD_002303 C46 H60 SING N N 120 
PRD_002303 C46 H61 SING N N 121 
PRD_002303 N9  C47 SING N N 122 
PRD_002303 N9  H62 SING N N 123 
PRD_002303 C47 N10 SING N N 124 
PRD_002303 C47 N11 DOUB N N 125 
PRD_002303 N10 H63 SING N N 126 
PRD_002303 N10 H64 SING N N 127 
PRD_002303 N11 H65 SING N N 128 
PRD_002303 N11 H66 SING N N 129 
PRD_002303 C1  N1  SING N N 130 
PRD_002303 C4  N2  SING N N 131 
PRD_002303 N3  C43 SING N N 132 
PRD_002303 C16 N4  SING N N 133 
PRD_002303 C18 N5  SING N N 134 
PRD_002303 C30 N6  SING N N 135 
PRD_002303 C32 N8  SING N N 136 
# 
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_002303 SMILES           ACDLabs              12.01 "C(=O)(C)NC(C(=O)NC1CCCNC(C(NC(C(NC(C(NC(C2N(C1=O)CCC2)=O)CC3CCCCC3)=O)Cc4cnc5c4cccc5)=O)CCCN/C(N)=[NH2+])=O)Cc6ccccc6"                                                                                                                                                                                                                                                                                         
PRD_002303 InChI            InChI                1.06  "InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/p+1/t35-,36-,37-,38+,39-,40-/m0/s1" 
PRD_002303 InChIKey         InChI                1.06  YOKBGCTZYPOSQM-HPSWDUTRSA-O                                                                                                                                                                                                                                                                                                                                                                                     
PRD_002303 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H]6CCCN6C2=O"                                                                                                                                                                                                                                                                
PRD_002303 SMILES           CACTVS               3.385 "CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2CCCNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC5CCCCC5)NC(=O)[CH]6CCCN6C2=O"                                                                                                                                                                                                                                                                         
PRD_002303 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                               
PRD_002303 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(Cc1ccccc1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)Cc5c[nH]c6c5cccc6)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                                                           
# 
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_002303 "SYSTEMATIC NAME" ACDLabs              12.01 "[(3-{(3S,6S,9S,15R,20aS)-15-[(N-acetyl-L-phenylalanyl)amino]-3-(cyclohexylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-9-yl}propyl)amino](amino)methaniminium"                                         
PRD_002303 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[3-[(3~{S},9~{S},12~{S},15~{R},18~{S})-3-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-15-(cyclohexylmethyl)-12-(1~{H}-indol-3-ylmethyl)-2,8,11,14,17-pentakis(oxidanylidene)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-9-yl]propylamino]-azanyl-methylidene]azanium" 
# 
