data_PRDCC_000102
# 
_chem_comp.id                                    PRD_000102 
_chem_comp.name                                  "CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF" 
_chem_comp.formula                               "C53 H70 N15 O6" 
_chem_comp.formula_weight                        1013.220 
_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_000102 N1  N1  N 0 1 N N N 1.949  0.053  -3.409  1.647  -3.667 -1.856 ARG 1 N    polymer 1 1 1   ? ? ? 
PRD_000102 C1  C1  C 0 1 N N S 1.577  0.799  -4.614  0.337  -4.026 -1.260 ARG 1 CA   polymer 1 1 2   ? ? ? 
PRD_000102 C2  C2  C 0 1 N N N 0.223  1.528  -4.487  -0.676 -2.989 -1.671 ARG 1 C    polymer 1 1 3   ? ? ? 
PRD_000102 O1  O1  O 0 1 N N N -0.033 2.447  -5.262  -0.506 -2.325 -2.672 ARG 1 O    polymer 1 1 4   ? ? ? 
PRD_000102 C3  C3  C 0 1 N N N 1.495  -0.170 -5.811  0.455  -4.053 0.265  ARG 1 CB   polymer 1 1 5   ? ? ? 
PRD_000102 C4  C4  C 0 1 N N N 2.840  -0.818 -6.164  1.636  -4.939 0.669  ARG 1 CG   polymer 1 1 6   ? ? ? 
PRD_000102 C5  C5  C 0 1 N N N 2.700  -1.687 -7.421  1.754  -4.966 2.194  ARG 1 CD   polymer 1 1 7   ? ? ? 
PRD_000102 N2  N2  N 0 1 N N N 3.969  -2.332 -7.768  2.884  -5.814 2.582  ARG 1 NE   polymer 1 1 8   ? ? ? 
PRD_000102 C6  C6  C 0 1 N N N 4.204  -3.039 -8.890  3.186  -5.989 3.904  ARG 1 CZ   polymer 1 1 9   ? ? ? 
PRD_000102 N3  N3  N 0 1 N N N 3.260  -3.214 -9.822  2.453  -5.389 4.840  ARG 1 NH1  polymer 1 1 10  ? ? ? 
PRD_000102 N4  N4  N 1 1 N N N 5.410  -3.584 -9.085  4.213  -6.760 4.256  ARG 1 NH2  polymer 1 1 11  ? ? ? 
PRD_000102 N5  N5  N 0 1 N N N -0.645 1.116  -3.546  -1.787 -2.808 -0.903 ARG 2 N    polymer 1 1 12  ? ? ? 
PRD_000102 C7  C7  C 0 1 N N S -2.033 1.555  -3.460  -2.737 -1.774 -1.361 ARG 2 CA   polymer 1 1 13  ? ? ? 
PRD_000102 C8  C8  C 0 1 N N N -2.169 2.971  -2.872  -2.363 -0.457 -0.731 ARG 2 C    polymer 1 1 14  ? ? ? 
PRD_000102 O2  O2  O 0 1 N N N -2.710 3.842  -3.545  -1.707 -0.424 0.289  ARG 2 O    polymer 1 1 15  ? ? ? 
PRD_000102 C9  C9  C 0 1 N N N -2.873 0.541  -2.666  -4.157 -2.159 -0.939 ARG 2 CB   polymer 1 1 16  ? ? ? 
PRD_000102 C10 C10 C 0 1 N N N -2.774 -0.903 -3.188  -4.574 -3.440 -1.664 ARG 2 CG   polymer 1 1 17  ? ? ? 
PRD_000102 C11 C11 C 0 1 N N N -3.636 -1.836 -2.330  -5.994 -3.825 -1.242 ARG 2 CD   polymer 1 1 18  ? ? ? 
PRD_000102 N6  N6  N 0 1 N N N -3.610 -3.215 -2.837  -6.393 -5.052 -1.936 ARG 2 NE   polymer 1 1 19  ? ? ? 
PRD_000102 C12 C12 C 0 1 N N N -2.643 -4.124 -2.616  -7.631 -5.590 -1.715 ARG 2 CZ   polymer 1 1 20  ? ? ? 
PRD_000102 N7  N7  N 0 1 N N N -1.567 -3.847 -1.866  -8.473 -4.999 -0.868 ARG 2 NH1  polymer 1 1 21  ? ? ? 
PRD_000102 N8  N8  N 1 1 N N N -2.756 -5.340 -3.162  -7.995 -6.706 -2.346 ARG 2 NH2  polymer 1 1 22  ? ? ? 
PRD_000102 C13 C13 C 0 1 Y N N -3.893 2.279  0.423   -3.933 -0.057 1.414  NAL 3 C1   polymer 1 1 23  ? ? ? 
PRD_000102 C14 C14 C 0 1 Y N N -4.304 3.310  -0.434  -3.608 1.265  1.390  NAL 3 C2   polymer 1 1 24  ? ? ? 
PRD_000102 C15 C15 C 0 1 Y N N -5.488 3.147  -1.173  -4.501 2.232  1.845  NAL 3 C3   polymer 1 1 25  ? ? ? 
PRD_000102 C16 C16 C 0 1 Y N N -6.244 1.968  -1.071  -5.725 1.883  2.328  NAL 3 C4   polymer 1 1 26  ? ? ? 
PRD_000102 C17 C17 C 0 1 Y N N -5.807 0.926  -0.221  -6.096 0.528  2.369  NAL 3 C4A  polymer 1 1 27  ? ? ? 
PRD_000102 C18 C18 C 0 1 Y N N -6.545 -0.275 -0.127  -7.351 0.130  2.860  NAL 3 C5   polymer 1 1 28  ? ? ? 
PRD_000102 C19 C19 C 0 1 Y N N -6.091 -1.304 0.715   -7.676 -1.191 2.884  NAL 3 C6   polymer 1 1 29  ? ? ? 
PRD_000102 C20 C20 C 0 1 Y N N -4.907 -1.152 1.452   -6.782 -2.159 2.429  NAL 3 C7   polymer 1 1 30  ? ? ? 
PRD_000102 C21 C21 C 0 1 Y N N -4.174 0.042  1.357   -5.558 -1.810 1.946  NAL 3 C8   polymer 1 1 31  ? ? ? 
PRD_000102 C22 C22 C 0 1 Y N N -4.621 1.086  0.529   -5.189 -0.455 1.900  NAL 3 C8A  polymer 1 1 32  ? ? ? 
PRD_000102 C23 C23 C 0 1 N N N -3.466 4.586  -0.596  -2.261 1.688  0.863  NAL 3 C9   polymer 1 1 33  ? ? ? 
PRD_000102 C24 C24 C 0 1 N N S -1.945 4.405  -0.851  -2.359 1.944  -0.642 NAL 3 CA   polymer 1 1 34  ? ? ? 
PRD_000102 C25 C25 C 0 1 N N N -1.173 4.464  0.481   -1.011 2.356  -1.175 NAL 3 C    polymer 1 1 35  ? ? ? 
PRD_000102 N9  N9  N 0 1 N N N -1.702 3.190  -1.630  -2.777 0.700  -1.332 NAL 3 N    polymer 1 1 36  ? ? ? 
PRD_000102 O3  O3  O 0 1 N N N -1.113 5.531  1.098   -0.654 2.007  -2.280 NAL 3 O    polymer 1 1 37  ? ? ? 
PRD_000102 C26 C26 C 0 1 Y N N -0.916 0.931  4.676   -0.519 6.222  -0.193 NAL 4 C1   polymer 1 1 38  ? ? ? 
PRD_000102 C27 C27 C 0 1 Y N N -0.741 2.325  4.611   0.578  5.915  -0.940 NAL 4 C2   polymer 1 1 39  ? ? ? 
PRD_000102 C28 C28 C 0 1 Y N N -0.255 3.021  5.731   0.825  6.561  -2.150 NAL 4 C3   polymer 1 1 40  ? ? ? 
PRD_000102 C29 C29 C 0 1 Y N N 0.047  2.321  6.913   -0.023 7.517  -2.620 NAL 4 C4   polymer 1 1 41  ? ? ? 
PRD_000102 C30 C30 C 0 1 Y N N -0.174 0.931  6.992   -1.165 7.860  -1.877 NAL 4 C4A  polymer 1 1 42  ? ? ? 
PRD_000102 C31 C31 C 0 1 Y N N 0.117  0.232  8.181   -2.063 8.841  -2.330 NAL 4 C5   polymer 1 1 43  ? ? ? 
PRD_000102 C32 C32 C 0 1 Y N N -0.128 -1.152 8.247   -3.159 9.147  -1.584 NAL 4 C6   polymer 1 1 44  ? ? ? 
PRD_000102 C33 C33 C 0 1 Y N N -0.658 -1.839 7.138   -3.406 8.502  -0.373 NAL 4 C7   polymer 1 1 45  ? ? ? 
PRD_000102 C34 C34 C 0 1 Y N N -0.933 -1.151 5.942   -2.558 7.547  0.097  NAL 4 C8   polymer 1 1 46  ? ? ? 
PRD_000102 C35 C35 C 0 1 Y N N -0.680 0.234  5.870   -1.419 7.199  -0.649 NAL 4 C8A  polymer 1 1 47  ? ? ? 
PRD_000102 C36 C36 C 0 1 N N N -1.111 3.048  3.327   1.539  4.863  -0.450 NAL 4 C9   polymer 1 1 48  ? ? ? 
PRD_000102 C37 C37 C 0 1 N N S 0.001  3.172  2.275   1.108  3.493  -0.979 NAL 4 CA   polymer 1 1 49  ? ? ? 
PRD_000102 C38 C38 C 0 1 N N N 0.847  1.902  2.242   2.124  2.455  -0.579 NAL 4 C    polymer 1 1 50  ? ? ? 
PRD_000102 N10 N10 N 0 1 N N N -0.598 3.341  0.951   -0.200 3.127  -0.398 NAL 4 N    polymer 1 1 51  ? ? ? 
PRD_000102 O4  O4  O 0 1 N N N 0.319  0.831  1.929   1.939  1.748  0.388  NAL 4 O    polymer 1 1 52  ? ? ? 
PRD_000102 N11 N11 N 0 1 N N N 2.148  2.034  2.568   3.261  2.326  -1.330 ARG 5 N    polymer 1 1 53  ? ? ? 
PRD_000102 C39 C39 C 0 1 N N S 3.245  1.063  2.461   4.200  1.278  -0.863 ARG 5 CA   polymer 1 1 54  ? ? ? 
PRD_000102 C40 C40 C 0 1 N N N 3.228  0.043  1.281   3.819  -0.029 -1.510 ARG 5 C    polymer 1 1 55  ? ? ? 
PRD_000102 O5  O5  O 0 1 N N N 3.998  -0.915 1.281   3.193  -0.041 -2.549 ARG 5 O    polymer 1 1 56  ? ? ? 
PRD_000102 C41 C41 C 0 1 N N N 3.685  0.538  3.844   4.105  1.145  0.659  ARG 5 CB   polymer 1 1 57  ? ? ? 
PRD_000102 C42 C42 C 0 1 N N N 2.732  -0.338 4.655   4.303  2.518  1.304  ARG 5 CG   polymer 1 1 58  ? ? ? 
PRD_000102 C43 C43 C 0 1 N N N 2.316  -1.615 3.927   4.209  2.385  2.825  ARG 5 CD   polymer 1 1 59  ? ? ? 
PRD_000102 N12 N12 N 0 1 N N N 1.710  -2.578 4.861   4.399  3.699  3.443  ARG 5 NE   polymer 1 1 60  ? ? ? 
PRD_000102 C44 C44 C 0 1 N N N 2.215  -3.771 5.219   4.355  3.828  4.805  ARG 5 CZ   polymer 1 1 61  ? ? ? 
PRD_000102 N13 N13 N 0 1 N N N 3.373  -4.233 4.724   4.140  2.758  5.568  ARG 5 NH1  polymer 1 1 62  ? ? ? 
PRD_000102 N14 N14 N 1 1 N N N 1.537  -4.518 6.095   4.528  5.023  5.366  ARG 5 NH2  polymer 1 1 63  ? ? ? 
PRD_000102 N15 N15 N 0 1 N N N 2.403  0.291  0.248   4.193  -1.204 -0.904 PHE 6 N    polymer 1 1 64  ? ? ? 
PRD_000102 C45 C45 C 0 1 N N S 2.275  -0.417 -1.012  3.782  -2.444 -1.594 PHE 6 CA   polymer 1 1 65  ? ? ? 
PRD_000102 C46 C46 C 0 1 N N N 2.133  0.583  -2.184  2.432  -2.865 -1.072 PHE 6 C    polymer 1 1 66  ? ? ? 
PRD_000102 O6  O6  O 0 1 N N N 2.132  1.796  -1.980  2.050  -2.501 0.020  PHE 6 O    polymer 1 1 67  ? ? ? 
PRD_000102 C47 C47 C 0 1 N N N 1.035  -1.342 -1.011  4.805  -3.548 -1.319 PHE 6 CB   polymer 1 1 68  ? ? ? 
PRD_000102 C48 C48 C 0 1 Y N N 0.775  -2.201 0.212   6.128  -3.171 -1.934 PHE 6 CG   polymer 1 1 69  ? ? ? 
PRD_000102 C49 C49 C 0 1 Y N N 1.673  -3.227 0.562   7.052  -2.451 -1.199 PHE 6 CD1  polymer 1 1 70  ? ? ? 
PRD_000102 C50 C50 C 0 1 Y N N -0.422 -2.043 0.941   6.421  -3.550 -3.230 PHE 6 CD2  polymer 1 1 71  ? ? ? 
PRD_000102 C51 C51 C 0 1 Y N N 1.377  -4.085 1.635   8.265  -2.105 -1.763 PHE 6 CE1  polymer 1 1 72  ? ? ? 
PRD_000102 C52 C52 C 0 1 Y N N -0.714 -2.898 2.017   7.634  -3.204 -3.795 PHE 6 CE2  polymer 1 1 73  ? ? ? 
PRD_000102 C53 C53 C 0 1 Y N N 0.183  -3.924 2.359   8.556  -2.480 -3.062 PHE 6 CZ   polymer 1 1 74  ? ? ? 
PRD_000102 H1  H1  H 0 1 N N N 2.077  -0.934 -3.504  1.926  -3.978 -2.731 ARG 1 H    polymer 1 1 75  ? ? ? 
PRD_000102 H2  H2  H 0 1 N N N 2.353  1.549  -4.830  0.026  -5.006 -1.624 ARG 1 HA   polymer 1 1 76  ? ? ? 
PRD_000102 H3  H3  H 0 1 N N N 0.778  -0.967 -5.566  0.618  -3.040 0.634  ARG 1 HB2  polymer 1 1 77  ? ? ? 
PRD_000102 H4  H4  H 0 1 N N N 1.136  0.389  -6.688  -0.463 -4.453 0.694  ARG 1 HB3  polymer 1 1 78  ? ? ? 
PRD_000102 H5  H5  H 0 1 N N N 3.585  -0.030 -6.349  1.473  -5.951 0.299  ARG 1 HG2  polymer 1 1 79  ? ? ? 
PRD_000102 H6  H6  H 0 1 N N N 3.172  -1.446 -5.324  2.554  -4.538 0.240  ARG 1 HG3  polymer 1 1 80  ? ? ? 
PRD_000102 H7  H7  H 0 1 N N N 1.942  -2.463 -7.237  1.916  -3.953 2.564  ARG 1 HD2  polymer 1 1 81  ? ? ? 
PRD_000102 H8  H8  H 0 1 N N N 2.379  -1.053 -8.261  0.836  -5.366 2.623  ARG 1 HD3  polymer 1 1 82  ? ? ? 
PRD_000102 H9  H9  H 0 1 N N N 4.723  -2.240 -7.118  3.418  -6.251 1.900  ARG 1 HE   polymer 1 1 83  ? ? ? 
PRD_000102 H10 H10 H 0 0 N N N 3.463  -3.744 -10.645 1.704  -4.827 4.583  ARG 1 HH11 polymer 1 1 84  ? ? ? 
PRD_000102 H11 H11 H 0 0 N N N 2.352  -2.815 -9.695  2.667  -5.513 5.778  ARG 1 HH12 polymer 1 1 85  ? ? ? 
PRD_000102 H12 H12 H 0 0 N N N 5.592  -4.111 -9.915  4.427  -6.885 5.194  ARG 1 HH21 polymer 1 1 86  ? ? ? 
PRD_000102 H13 H13 H 0 0 N N N 6.129  -3.465 -8.400  4.747  -7.198 3.575  ARG 1 HH22 polymer 1 1 87  ? ? ? 
PRD_000102 H14 H14 H 0 1 N N N -0.317 0.466  -2.860  -1.944 -3.329 -0.100 ARG 2 H    polymer 1 1 88  ? ? ? 
PRD_000102 H15 H15 H 0 1 N N N -2.444 1.588  -4.480  -2.688 -1.687 -2.446 ARG 2 HA   polymer 1 1 89  ? ? ? 
PRD_000102 H16 H16 H 0 1 N N N -2.533 0.554  -1.620  -4.183 -2.326 0.138  ARG 2 HB2  polymer 1 1 90  ? ? ? 
PRD_000102 H17 H17 H 0 1 N N N -3.927 0.854  -2.713  -4.844 -1.354 -1.199 ARG 2 HB3  polymer 1 1 91  ? ? ? 
PRD_000102 H18 H18 H 0 1 N N N -3.127 -0.938 -4.229  -4.548 -3.273 -2.740 ARG 2 HG2  polymer 1 1 92  ? ? ? 
PRD_000102 H19 H19 H 0 1 N N N -1.726 -1.234 -3.144  -3.887 -4.245 -1.404 ARG 2 HG3  polymer 1 1 93  ? ? ? 
PRD_000102 H20 H20 H 0 1 N N N -3.253 -1.828 -1.299  -6.020 -3.992 -0.165 ARG 2 HD2  polymer 1 1 94  ? ? ? 
PRD_000102 H21 H21 H 0 1 N N N -4.674 -1.472 -2.339  -6.681 -3.020 -1.501 ARG 2 HD3  polymer 1 1 95  ? ? ? 
PRD_000102 H22 H22 H 0 1 N N N -4.384 -3.505 -3.399  -5.780 -5.482 -2.552 ARG 2 HE   polymer 1 1 96  ? ? ? 
PRD_000102 H23 H23 H 0 0 N N N -0.865 -4.544 -1.722  -8.208 -4.187 -0.409 ARG 2 HH11 polymer 1 1 97  ? ? ? 
PRD_000102 H24 H24 H 0 0 N N N -1.467 -2.943 -1.450  -9.351 -5.381 -0.712 ARG 2 HH12 polymer 1 1 98  ? ? ? 
PRD_000102 H25 H25 H 0 0 N N N -2.044 -6.025 -3.008  -8.873 -7.087 -2.189 ARG 2 HH21 polymer 1 1 99  ? ? ? 
PRD_000102 H26 H26 H 0 0 N N N -3.552 -5.564 -3.724  -7.382 -7.136 -2.962 ARG 2 HH22 polymer 1 1 100 ? ? ? 
PRD_000102 H27 H27 H 0 1 N N N -2.998 2.407  1.013   -3.230 -0.795 1.057  NAL 3 H1   polymer 1 1 101 ? ? ? 
PRD_000102 H28 H28 H 0 1 N N N -5.821 3.939  -1.828  -4.218 3.274  1.816  NAL 3 H3   polymer 1 1 102 ? ? ? 
PRD_000102 H29 H29 H 0 1 N N N -7.156 1.858  -1.640  -6.407 2.643  2.679  NAL 3 H4   polymer 1 1 103 ? ? ? 
PRD_000102 H30 H30 H 0 1 N N N -7.452 -0.401 -0.699  -8.054 0.868  3.217  NAL 3 H5   polymer 1 1 104 ? ? ? 
PRD_000102 H31 H31 H 0 1 N N N -6.658 -2.220 0.796   -8.641 -1.495 3.263  NAL 3 H6   polymer 1 1 105 ? ? ? 
PRD_000102 H32 H32 H 0 1 N N N -4.560 -1.951 2.091   -7.065 -3.201 2.459  NAL 3 H7   polymer 1 1 106 ? ? ? 
PRD_000102 H33 H33 H 0 1 N N N -3.262 0.159  1.923   -4.876 -2.571 1.597  NAL 3 H8   polymer 1 1 107 ? ? ? 
PRD_000102 H34 H34 H 0 1 N N N -3.880 5.149  -1.446  -1.944 2.602  1.367  NAL 3 H91  polymer 1 1 108 ? ? ? 
PRD_000102 H35 H35 H 0 1 N N N -3.580 5.176  0.325   -1.533 0.899  1.051  NAL 3 H92  polymer 1 1 109 ? ? ? 
PRD_000102 H36 H36 H 0 1 N N N -1.617 5.265  -1.453  -3.088 2.731  -0.833 NAL 3 HA   polymer 1 1 110 ? ? ? 
PRD_000102 H37 H37 H 0 1 N N N -1.149 2.471  -1.209  -3.304 0.706  -2.147 NAL 3 H    polymer 1 1 111 ? ? ? 
PRD_000102 H38 H38 H 0 1 N N N -1.236 0.391  3.797   -0.697 5.713  0.743  NAL 4 H1   polymer 1 1 112 ? ? ? 
PRD_000102 H39 H39 H 0 1 N N N -0.114 4.091  5.684   1.702  6.299  -2.723 NAL 4 H3   polymer 1 1 113 ? ? ? 
PRD_000102 H40 H40 H 0 1 N N N 0.450  2.851  7.764   0.182  8.009  -3.559 NAL 4 H4   polymer 1 1 114 ? ? ? 
PRD_000102 H41 H41 H 0 1 N N N 0.525  0.754  9.034   -1.884 9.350  -3.266 NAL 4 H5   polymer 1 1 115 ? ? ? 
PRD_000102 H42 H42 H 0 1 N N N 0.092  -1.692 9.156   -3.847 9.902  -1.934 NAL 4 H6   polymer 1 1 116 ? ? ? 
PRD_000102 H43 H43 H 0 1 N N N -0.854 -2.899 7.206   -4.283 8.764  0.200  NAL 4 H7   polymer 1 1 117 ? ? ? 
PRD_000102 H44 H44 H 0 1 N N N -1.333 -1.678 5.089   -2.762 7.056  1.037  NAL 4 H8   polymer 1 1 118 ? ? ? 
PRD_000102 H45 H45 H 0 1 N N N -1.950 2.506  2.866   2.542  5.092  -0.809 NAL 4 H91  polymer 1 1 119 ? ? ? 
PRD_000102 H46 H46 H 0 1 N N N -1.434 4.065  3.595   1.537  4.848  0.640  NAL 4 H92  polymer 1 1 120 ? ? ? 
PRD_000102 H47 H47 H 0 1 N N N 0.640  4.033  2.519   1.028  3.530  -2.065 NAL 4 HA   polymer 1 1 121 ? ? ? 
PRD_000102 H48 H48 H 0 1 N N N -0.579 2.550  0.339   -0.467 3.419  0.488  NAL 4 H    polymer 1 1 122 ? ? ? 
PRD_000102 H49 H49 H 0 1 N N N 2.405  2.927  2.938   3.438  2.878  -2.108 ARG 5 H    polymer 1 1 123 ? ? ? 
PRD_000102 H50 H50 H 0 1 N N N 4.096  1.703  2.186   5.218  1.544  -1.147 ARG 5 HA   polymer 1 1 124 ? ? ? 
PRD_000102 H51 H51 H 0 1 N N N 4.602  -0.048 3.686   3.124  0.755  0.929  ARG 5 HB2  polymer 1 1 125 ? ? ? 
PRD_000102 H52 H52 H 0 1 N N N 3.914  1.419  4.462   4.878  0.462  1.012  ARG 5 HB3  polymer 1 1 126 ? ? ? 
PRD_000102 H53 H53 H 0 1 N N N 3.230  -0.619 5.595   5.285  2.908  1.034  ARG 5 HG2  polymer 1 1 127 ? ? ? 
PRD_000102 H54 H54 H 0 1 N N N 1.827  0.246  4.880   3.531  3.201  0.950  ARG 5 HG3  polymer 1 1 128 ? ? ? 
PRD_000102 H55 H55 H 0 1 N N N 1.584  -1.362 3.145   3.227  1.995  3.096  ARG 5 HD2  polymer 1 1 129 ? ? ? 
PRD_000102 H56 H56 H 0 1 N N N 3.204  -2.071 3.465   4.981  1.702  3.179  ARG 5 HD3  polymer 1 1 130 ? ? ? 
PRD_000102 H57 H57 H 0 1 N N N 0.835  -2.319 5.270   4.555  4.479  2.887  ARG 5 HE   polymer 1 1 131 ? ? ? 
PRD_000102 H58 H58 H 0 0 N N N 3.719  -5.126 5.011   4.015  1.887  5.159  ARG 5 HH11 polymer 1 1 132 ? ? ? 
PRD_000102 H59 H59 H 0 0 N N N 3.891  -3.684 4.068   4.109  2.849  6.533  ARG 5 HH12 polymer 1 1 133 ? ? ? 
PRD_000102 H60 H60 H 0 0 N N N 1.894  -5.409 6.374   4.497  5.114  6.332  ARG 5 HH21 polymer 1 1 134 ? ? ? 
PRD_000102 H61 H61 H 0 0 N N N 0.672  -4.186 6.472   4.684  5.802  4.810  ARG 5 HH22 polymer 1 1 135 ? ? ? 
PRD_000102 H62 H62 H 0 1 N N N 1.792  1.074  0.365   4.696  -1.215 -0.075 PHE 6 H    polymer 1 1 136 ? ? ? 
PRD_000102 H63 H63 H 0 1 N N N 3.170  -1.033 -1.185  3.718  -2.262 -2.667 PHE 6 HA   polymer 1 1 137 ? ? ? 
PRD_000102 H64 H64 H 0 1 N N N 0.152  -0.702 -1.152  4.926  -3.671 -0.242 PHE 6 HB2  polymer 1 1 138 ? ? ? 
PRD_000102 H65 H65 H 0 1 N N N 1.136  -2.022 -1.870  4.456  -4.484 -1.754 PHE 6 HB3  polymer 1 1 139 ? ? ? 
PRD_000102 H66 H66 H 0 1 N N N 2.590  -3.355 0.006   6.825  -2.158 -0.185 PHE 6 HD1  polymer 1 1 140 ? ? ? 
PRD_000102 H67 H67 H 0 1 N N N -1.117 -1.262 0.671   5.701  -4.117 -3.803 PHE 6 HD2  polymer 1 1 141 ? ? ? 
PRD_000102 H68 H68 H 0 1 N N N 2.068  -4.870 1.904   8.986  -1.542 -1.190 PHE 6 HE1  polymer 1 1 142 ? ? ? 
PRD_000102 H69 H69 H 0 1 N N N -1.626 -2.767 2.580   7.863  -3.501 -4.807 PHE 6 HE2  polymer 1 1 143 ? ? ? 
PRD_000102 H70 H70 H 0 1 N N N -0.045 -4.589 3.179   9.504  -2.209 -3.503 PHE 6 HZ   polymer 1 1 144 ? ? ? 
# 
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_000102 N1  C1  SING N N 1   
PRD_000102 N1  H1  SING N N 2   
PRD_000102 C1  C2  SING N N 3   
PRD_000102 C1  C3  SING N N 4   
PRD_000102 C1  H2  SING N N 5   
PRD_000102 C2  O1  DOUB N N 6   
PRD_000102 C3  C4  SING N N 7   
PRD_000102 C3  H3  SING N N 8   
PRD_000102 C3  H4  SING N N 9   
PRD_000102 C4  C5  SING N N 10  
PRD_000102 C4  H5  SING N N 11  
PRD_000102 C4  H6  SING N N 12  
PRD_000102 C5  N2  SING N N 13  
PRD_000102 C5  H7  SING N N 14  
PRD_000102 C5  H8  SING N N 15  
PRD_000102 N2  C6  SING N N 16  
PRD_000102 N2  H9  SING N N 17  
PRD_000102 C6  N3  SING N N 18  
PRD_000102 C6  N4  DOUB N N 19  
PRD_000102 N3  H10 SING N N 20  
PRD_000102 N3  H11 SING N N 21  
PRD_000102 N4  H12 SING N N 22  
PRD_000102 N4  H13 SING N N 23  
PRD_000102 N5  C7  SING N N 24  
PRD_000102 N5  H14 SING N N 25  
PRD_000102 C7  C8  SING N N 26  
PRD_000102 C7  C9  SING N N 27  
PRD_000102 C7  H15 SING N N 28  
PRD_000102 C8  O2  DOUB N N 29  
PRD_000102 C9  C10 SING N N 30  
PRD_000102 C9  H16 SING N N 31  
PRD_000102 C9  H17 SING N N 32  
PRD_000102 C10 C11 SING N N 33  
PRD_000102 C10 H18 SING N N 34  
PRD_000102 C10 H19 SING N N 35  
PRD_000102 C11 N6  SING N N 36  
PRD_000102 C11 H20 SING N N 37  
PRD_000102 C11 H21 SING N N 38  
PRD_000102 N6  C12 SING N N 39  
PRD_000102 N6  H22 SING N N 40  
PRD_000102 C12 N7  SING N N 41  
PRD_000102 C12 N8  DOUB N N 42  
PRD_000102 N7  H23 SING N N 43  
PRD_000102 N7  H24 SING N N 44  
PRD_000102 N8  H25 SING N N 45  
PRD_000102 N8  H26 SING N N 46  
PRD_000102 C19 C18 DOUB Y N 47  
PRD_000102 C19 C20 SING Y N 48  
PRD_000102 C18 C17 SING Y N 49  
PRD_000102 C20 C21 DOUB Y N 50  
PRD_000102 C17 C16 DOUB Y N 51  
PRD_000102 C17 C22 SING Y N 52  
PRD_000102 C21 C22 SING Y N 53  
PRD_000102 C16 C15 SING Y N 54  
PRD_000102 C22 C13 DOUB Y N 55  
PRD_000102 C15 C14 DOUB Y N 56  
PRD_000102 C13 C14 SING Y N 57  
PRD_000102 C14 C23 SING N N 58  
PRD_000102 C23 C24 SING N N 59  
PRD_000102 C24 N9  SING N N 60  
PRD_000102 C24 C25 SING N N 61  
PRD_000102 C25 O3  DOUB N N 62  
PRD_000102 C13 H27 SING N N 63  
PRD_000102 C15 H28 SING N N 64  
PRD_000102 C16 H29 SING N N 65  
PRD_000102 C18 H30 SING N N 66  
PRD_000102 C19 H31 SING N N 67  
PRD_000102 C20 H32 SING N N 68  
PRD_000102 C21 H33 SING N N 69  
PRD_000102 C23 H34 SING N N 70  
PRD_000102 C23 H35 SING N N 71  
PRD_000102 C24 H36 SING N N 72  
PRD_000102 N9  H37 SING N N 73  
PRD_000102 C32 C31 DOUB Y N 74  
PRD_000102 C32 C33 SING Y N 75  
PRD_000102 C31 C30 SING Y N 76  
PRD_000102 C33 C34 DOUB Y N 77  
PRD_000102 C30 C29 DOUB Y N 78  
PRD_000102 C30 C35 SING Y N 79  
PRD_000102 C34 C35 SING Y N 80  
PRD_000102 C29 C28 SING Y N 81  
PRD_000102 C35 C26 DOUB Y N 82  
PRD_000102 C28 C27 DOUB Y N 83  
PRD_000102 C26 C27 SING Y N 84  
PRD_000102 C27 C36 SING N N 85  
PRD_000102 C36 C37 SING N N 86  
PRD_000102 C37 N10 SING N N 87  
PRD_000102 C37 C38 SING N N 88  
PRD_000102 C38 O4  DOUB N N 89  
PRD_000102 C26 H38 SING N N 90  
PRD_000102 C28 H39 SING N N 91  
PRD_000102 C29 H40 SING N N 92  
PRD_000102 C31 H41 SING N N 93  
PRD_000102 C32 H42 SING N N 94  
PRD_000102 C33 H43 SING N N 95  
PRD_000102 C34 H44 SING N N 96  
PRD_000102 C36 H45 SING N N 97  
PRD_000102 C36 H46 SING N N 98  
PRD_000102 C37 H47 SING N N 99  
PRD_000102 N10 H48 SING N N 100 
PRD_000102 N11 C39 SING N N 101 
PRD_000102 N11 H49 SING N N 102 
PRD_000102 C39 C40 SING N N 103 
PRD_000102 C39 C41 SING N N 104 
PRD_000102 C39 H50 SING N N 105 
PRD_000102 C40 O5  DOUB N N 106 
PRD_000102 C41 C42 SING N N 107 
PRD_000102 C41 H51 SING N N 108 
PRD_000102 C41 H52 SING N N 109 
PRD_000102 C42 C43 SING N N 110 
PRD_000102 C42 H53 SING N N 111 
PRD_000102 C42 H54 SING N N 112 
PRD_000102 C43 N12 SING N N 113 
PRD_000102 C43 H55 SING N N 114 
PRD_000102 C43 H56 SING N N 115 
PRD_000102 N12 C44 SING N N 116 
PRD_000102 N12 H57 SING N N 117 
PRD_000102 C44 N13 SING N N 118 
PRD_000102 C44 N14 DOUB N N 119 
PRD_000102 N13 H58 SING N N 120 
PRD_000102 N13 H59 SING N N 121 
PRD_000102 N14 H60 SING N N 122 
PRD_000102 N14 H61 SING N N 123 
PRD_000102 N15 C45 SING N N 124 
PRD_000102 N15 H62 SING N N 125 
PRD_000102 C45 C46 SING N N 126 
PRD_000102 C45 C47 SING N N 127 
PRD_000102 C45 H63 SING N N 128 
PRD_000102 C46 O6  DOUB N N 129 
PRD_000102 C47 C48 SING N N 130 
PRD_000102 C47 H64 SING N N 131 
PRD_000102 C47 H65 SING N N 132 
PRD_000102 C48 C49 DOUB Y N 133 
PRD_000102 C48 C50 SING Y N 134 
PRD_000102 C49 C51 SING Y N 135 
PRD_000102 C49 H66 SING N N 136 
PRD_000102 C50 C52 DOUB Y N 137 
PRD_000102 C50 H67 SING N N 138 
PRD_000102 C51 C53 DOUB Y N 139 
PRD_000102 C51 H68 SING N N 140 
PRD_000102 C52 C53 SING Y N 141 
PRD_000102 C52 H69 SING N N 142 
PRD_000102 C53 H70 SING N N 143 
PRD_000102 N1  C46 SING N N 144 
PRD_000102 C8  N9  SING N N 145 
PRD_000102 C25 N10 SING N N 146 
PRD_000102 C38 N11 SING N N 147 
PRD_000102 C2  N5  SING N N 148 
PRD_000102 C40 N15 SING N N 149 
# 
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_000102 SMILES           ACDLabs              12.01 "O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(=[NH2+])\N)Cc2ccccc2)CCCNC(=[NH2+])\N)Cc4cc3ccccc3cc4)Cc6cc5ccccc5cc6)CCCNC(=[NH2+])\N"                                                                                                                                                                                                                                                                                                          
PRD_000102 InChI            InChI                1.03  "InChI=1S/C53H67N15O6/c54-51(55)60-24-8-17-39-45(69)63-40(18-9-25-61-52(56)57)46(70)67-44(31-34-21-23-36-14-5-7-16-38(36)28-34)50(74)68-43(30-33-20-22-35-13-4-6-15-37(35)27-33)49(73)65-41(19-10-26-62-53(58)59)47(71)66-42(48(72)64-39)29-32-11-2-1-3-12-32/h1-7,11-16,20-23,27-28,39-44H,8-10,17-19,24-26,29-31H2,(H,63,69)(H,64,72)(H,65,73)(H,66,71)(H,67,70)(H,68,74)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/p+3/t39-,40-,41-,42-,43-,44-/m0/s1" 
PRD_000102 InChIKey         InChI                1.03  VMVLYRBEXXAOKW-WGXSSYHUSA-Q                                                                                                                                                                                                                                                                                                                                                                                                                            
PRD_000102 SMILES_CANONICAL CACTVS               3.370 "NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc5ccc6ccccc6c5)NC1=O"                                                                                                                                                                                                                                                                                    
PRD_000102 SMILES           CACTVS               3.370 "NC(=[NH2+])NCCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc3ccc4ccccc4c3)NC(=O)[CH](Cc5ccc6ccccc6c5)NC1=O"                                                                                                                                                                                                                                                                                           
PRD_000102 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H]2C(=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)N2)CCCNC(=[NH2+])N)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N"                                                                                                                                                                                                                                                                                 
PRD_000102 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=[NH2+])N)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)CCCNC(=[NH2+])N)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_000102 "SYSTEMATIC NAME" ACDLabs              12.01 "{[(2S,5S,8S,11S,14S,17S)-17-benzyl-8,11-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,14-triyl]tris(propane-3,1-diylimino)}tris(aminomethaniminium) (non-preferred name)"                                    
PRD_000102 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(2S,5S,8S,11S,14S,17S)-5,14-bis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-8,11-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propylamino]methylidene]azanium" 
# 
