data_PRDCC_000554
# 
_chem_comp.id                                    PRD_000554 
_chem_comp.name                                  "Cyclotheonamide A" 
_chem_comp.formula                               "C36 H46 N9 O8" 
_chem_comp.formula_weight                        732.806 
_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_000554 N1  N1  N 0 1 N N N 15.593 -11.678 20.385 3.284  1.967  1.666  0MG 1 N   polymer 1 1 1  ? ? ? 
PRD_000554 C1  C1  C 0 1 N N S 14.288 -11.534 19.713 2.122  2.762  1.268  0MG 1 CB  polymer 1 1 2  ? ? ? 
PRD_000554 C2  C2  C 0 1 N N N 14.324 -10.968 18.294 0.880  2.217  1.923  0MG 1 CA  polymer 1 1 3  ? ? ? 
PRD_000554 O1  O1  O 0 1 N N N 13.352 -10.317 17.880 0.788  2.214  3.127  0MG 1 O1  polymer 1 1 4  ? ? ? 
PRD_000554 C3  C3  C 0 1 N N N 13.184 -10.826 20.551 1.963  2.703  -0.252 0MG 1 C3  polymer 1 1 5  ? ? ? 
PRD_000554 C4  C4  C 0 1 N N N 12.624 -11.884 21.519 0.842  3.650  -0.685 0MG 1 C4  polymer 1 1 6  ? ? ? 
PRD_000554 C5  C5  C 0 1 N N N 11.968 -11.221 22.665 0.576  3.477  -2.181 0MG 1 C5  polymer 1 1 7  ? ? ? 
PRD_000554 N2  N2  N 0 1 N N N 11.349 -12.152 23.587 -0.497 4.384  -2.596 0MG 1 N2  polymer 1 1 8  ? ? ? 
PRD_000554 C6  C6  C 0 1 N N N 10.456 -11.951 24.516 -0.909 4.406  -3.900 0MG 1 C6  polymer 1 1 9  ? ? ? 
PRD_000554 N3  N3  N 0 1 N N N 9.828  -12.981 25.176 -0.334 3.602  -4.793 0MG 1 N3  polymer 1 1 10 ? ? ? 
PRD_000554 N4  N4  N 1 1 N N N 10.091 -10.694 24.843 -1.885 5.231  -4.276 0MG 1 N4  polymer 1 1 11 ? ? ? 
PRD_000554 C7  C7  C 0 1 N N N 15.476 -11.428 17.414 -0.234 1.682  1.092  0MG 1 C   polymer 1 1 12 ? ? ? 
PRD_000554 O2  O2  O 0 1 N N N 16.663 -11.042 17.414 -0.141 1.651  -0.117 0MG 1 O   polymer 1 1 13 ? ? ? 
PRD_000554 N5  N5  N 0 1 N N N 15.163 -12.493 16.667 -1.363 1.226  1.713  DPN 2 N   polymer 1 1 14 ? ? ? 
PRD_000554 C8  C8  C 0 1 N N R 16.017 -13.178 15.690 -2.399 0.684  0.800  DPN 2 CA  polymer 1 1 15 ? ? ? 
PRD_000554 C9  C9  C 0 1 N N N 15.304 -14.557 15.735 -2.074 -0.761 0.525  DPN 2 C   polymer 1 1 16 ? ? ? 
PRD_000554 O3  O3  O 0 1 N N N 14.080 -14.573 15.529 -1.242 -1.342 1.190  DPN 2 O   polymer 1 1 17 ? ? ? 
PRD_000554 C10 C10 C 0 1 N N N 16.076 -12.618 14.303 -3.775 0.788  1.461  DPN 2 CB  polymer 1 1 18 ? ? ? 
PRD_000554 C11 C11 C 0 1 Y N N 14.757 -12.227 13.688 -4.134 2.239  1.650  DPN 2 CG  polymer 1 1 19 ? ? ? 
PRD_000554 C12 C12 C 0 1 Y N N 14.005 -13.135 12.943 -4.816 2.917  0.657  DPN 2 CD1 polymer 1 1 20 ? ? ? 
PRD_000554 C13 C13 C 0 1 Y N N 14.296 -10.903 13.842 -3.786 2.891  2.818  DPN 2 CD2 polymer 1 1 21 ? ? ? 
PRD_000554 C14 C14 C 0 1 Y N N 12.815 -12.721 12.340 -5.145 4.249  0.831  DPN 2 CE1 polymer 1 1 22 ? ? ? 
PRD_000554 C15 C15 C 0 1 Y N N 13.134 -10.466 13.220 -4.115 4.222  2.992  DPN 2 CE2 polymer 1 1 23 ? ? ? 
PRD_000554 C16 C16 C 0 1 Y N N 12.383 -11.399 12.456 -4.793 4.902  1.997  DPN 2 CZ  polymer 1 1 24 ? ? ? 
PRD_000554 N6  N6  N 0 1 N N N 16.098 -15.522 16.138 -2.728 -1.407 -0.480 VLT 3 N   polymer 1 1 25 ? ? ? 
PRD_000554 C17 C17 C 0 1 N N S 15.503 -16.844 16.396 -2.325 -2.810 -0.715 VLT 3 CA  polymer 1 1 26 ? ? ? 
PRD_000554 C18 C18 C 0 1 N N N 15.559 -16.774 17.919 -0.956 -2.808 -1.349 VLT 3 C2  polymer 1 1 27 ? ? ? 
PRD_000554 C19 C19 C 0 1 N N N 16.364 -17.938 15.691 -3.327 -3.484 -1.654 VLT 3 C3  polymer 1 1 28 ? ? ? 
PRD_000554 C20 C20 C 0 1 Y N N 16.309 -17.538 14.202 -4.671 -3.567 -0.978 VLT 3 C4  polymer 1 1 29 ? ? ? 
PRD_000554 C21 C21 C 0 1 Y N N 15.050 -17.678 13.579 -5.581 -2.536 -1.122 VLT 3 C5  polymer 1 1 30 ? ? ? 
PRD_000554 C22 C22 C 0 1 Y N N 17.368 -17.004 13.476 -4.995 -4.676 -0.219 VLT 3 C6  polymer 1 1 31 ? ? ? 
PRD_000554 C23 C23 C 0 1 Y N N 14.842 -17.313 12.253 -6.814 -2.609 -0.504 VLT 3 C7  polymer 1 1 32 ? ? ? 
PRD_000554 C24 C24 C 0 1 Y N N 17.166 -16.611 12.151 -6.227 -4.754 0.402  VLT 3 C8  polymer 1 1 33 ? ? ? 
PRD_000554 C25 C25 C 0 1 Y N N 15.921 -16.772 11.554 -7.139 -3.718 0.263  VLT 3 C9  polymer 1 1 34 ? ? ? 
PRD_000554 O4  O4  O 0 1 N N N 15.716 -16.395 10.237 -8.351 -3.792 0.873  VLT 3 O1  polymer 1 1 35 ? ? ? 
PRD_000554 C26 C26 C 0 1 N N N 15.559 -17.829 18.680 0.127  -2.990 -0.600 VLT 3 C10 polymer 1 1 36 ? ? ? 
PRD_000554 C27 C27 C 0 1 N N N 15.581 -17.734 20.147 1.458  -2.960 -1.225 VLT 3 C   polymer 1 1 37 ? ? ? 
PRD_000554 O5  O5  O 0 1 N N N 15.552 -18.855 20.642 1.576  -2.779 -2.422 VLT 3 O   polymer 1 1 38 ? ? ? 
PRD_000554 C28 C28 C 0 1 N N N 17.623 -16.854 25.164 5.616  -4.703 0.866  0FL 4 C1  polymer 1 1 39 ? ? ? 
PRD_000554 O6  O6  O 0 1 N N N 17.513 -18.082 24.811 6.246  -4.924 -0.147 0FL 4 O1  polymer 1 1 40 ? ? ? 
PRD_000554 N7  N7  N 0 1 N N N 16.858 -16.056 24.418 4.915  -3.558 0.987  0FL 4 N2  polymer 1 1 41 ? ? ? 
PRD_000554 C29 C29 C 0 1 N N S 16.887 -16.118 22.980 4.914  -2.581 -0.104 0FL 4 CA  polymer 1 1 42 ? ? ? 
PRD_000554 C30 C30 C 0 1 N N N 16.771 -14.665 22.486 4.621  -1.212 0.453  0FL 4 C   polymer 1 1 43 ? ? ? 
PRD_000554 O7  O7  O 0 1 N N N 15.764 -14.039 22.857 3.494  -0.919 0.791  0FL 4 O   polymer 1 1 44 ? ? ? 
PRD_000554 C31 C31 C 0 1 N N N 15.672 -16.872 22.421 3.856  -2.974 -1.134 0FL 4 CB  polymer 1 1 45 ? ? ? 
PRD_000554 N8  N8  N 0 1 N N N 15.609 -16.680 20.913 2.559  -3.139 -0.436 0FL 4 N   polymer 1 1 46 ? ? ? 
PRD_000554 N9  N9  N 0 1 N N N 17.708 -14.250 21.682 5.627  -0.308 0.572  PRO 5 N   polymer 1 1 47 ? ? ? 
PRD_000554 C32 C32 C 0 1 N N S 17.646 -12.865 21.150 5.521  1.012  1.195  PRO 5 CA  polymer 1 1 48 ? ? ? 
PRD_000554 C33 C33 C 0 1 N N N 16.319 -12.779 20.384 4.252  1.700  0.768  PRO 5 C   polymer 1 1 49 ? ? ? 
PRD_000554 O8  O8  O 0 1 N N N 15.931 -13.821 19.811 4.100  2.015  -0.393 PRO 5 O   polymer 1 1 50 ? ? ? 
PRD_000554 C34 C34 C 0 1 N N N 18.940 -12.676 20.426 6.735  1.840  0.757  PRO 5 CB  polymer 1 1 51 ? ? ? 
PRD_000554 C35 C35 C 0 1 N N N 19.729 -13.954 20.524 7.664  0.879  0.003  PRO 5 CG  polymer 1 1 52 ? ? ? 
PRD_000554 C36 C36 C 0 1 N N N 18.909 -14.986 21.267 7.002  -0.502 0.100  PRO 5 CD  polymer 1 1 53 ? ? ? 
PRD_000554 H1  H1  H 0 1 N N N 15.953 -10.885 20.876 3.360  1.637  2.576  0MG 1 H   polymer 1 1 54 ? ? ? 
PRD_000554 H2  H2  H 0 1 N N N 13.916 -12.562 19.590 2.269  3.797  1.576  0MG 1 HB  polymer 1 1 55 ? ? ? 
PRD_000554 H3  H3  H 0 1 N N N 13.615 -9.986  21.115 2.896  3.004  -0.727 0MG 1 H3  polymer 1 1 56 ? ? ? 
PRD_000554 H4  H4  H 0 1 N N N 12.386 -10.454 19.891 1.714  1.685  -0.553 0MG 1 H4  polymer 1 1 57 ? ? ? 
PRD_000554 H5  H5  H 0 1 N N N 11.890 -12.509 20.990 -0.065 3.419  -0.126 0MG 1 H5  polymer 1 1 58 ? ? ? 
PRD_000554 H6  H6  H 0 1 N N N 13.447 -12.515 21.885 1.139  4.680  -0.485 0MG 1 H6  polymer 1 1 59 ? ? ? 
PRD_000554 H7  H7  H 0 1 N N N 12.724 -10.639 23.212 1.483  3.708  -2.740 0MG 1 H7  polymer 1 1 60 ? ? ? 
PRD_000554 H8  H8  H 0 1 N N N 11.192 -10.543 22.279 0.279  2.447  -2.381 0MG 1 H8  polymer 1 1 61 ? ? ? 
PRD_000554 H9  H9  H 0 1 N N N 11.655 -13.100 23.496 -0.915 4.969  -1.945 0MG 1 H9  polymer 1 1 62 ? ? ? 
PRD_000554 H10 H10 H 0 1 N N N 9.132  -12.782 25.866 0.377  3.002  -4.519 0MG 1 H10 polymer 1 1 63 ? ? ? 
PRD_000554 H11 H11 H 0 1 N N N 10.067 -13.929 24.966 -0.626 3.618  -5.718 0MG 1 H11 polymer 1 1 64 ? ? ? 
PRD_000554 H12 H12 H 0 1 N N N 9.390  -10.542 25.540 -2.303 5.816  -3.625 0MG 1 H12 polymer 1 1 65 ? ? ? 
PRD_000554 H13 H13 H 0 1 N N N 10.521 -9.914  24.388 -2.177 5.246  -5.201 0MG 1 H13 polymer 1 1 66 ? ? ? 
PRD_000554 H14 H14 H 0 1 N N N 14.242 -12.864 16.788 -1.479 1.255  2.676  DPN 2 H   polymer 1 1 67 ? ? ? 
PRD_000554 H15 H15 H 0 1 N N N 17.036 -13.289 16.089 -2.396 1.246  -0.134 DPN 2 HA  polymer 1 1 68 ? ? ? 
PRD_000554 H16 H16 H 0 1 N N N 16.713 -11.722 14.330 -4.520 0.309  0.825  DPN 2 HB2 polymer 1 1 69 ? ? ? 
PRD_000554 H17 H17 H 0 1 N N N 16.537 -13.377 13.654 -3.751 0.290  2.430  DPN 2 HB3 polymer 1 1 70 ? ? ? 
PRD_000554 H18 H18 H 0 1 N N N 14.342 -14.155 12.833 -5.092 2.407  -0.254 DPN 2 HD1 polymer 1 1 71 ? ? ? 
PRD_000554 H19 H19 H 0 1 N N N 14.858 -10.215 14.456 -3.257 2.359  3.596  DPN 2 HD2 polymer 1 1 72 ? ? ? 
PRD_000554 H20 H20 H 0 1 N N N 12.224 -13.430 11.779 -5.677 4.779  0.055  DPN 2 HE1 polymer 1 1 73 ? ? ? 
PRD_000554 H21 H21 H 0 1 N N N 12.809 -9.441  13.315 -3.843 4.731  3.905  DPN 2 HE2 polymer 1 1 74 ? ? ? 
PRD_000554 H22 H22 H 0 1 N N N 11.475 -11.084 11.963 -5.049 5.942  2.132  DPN 2 HZ  polymer 1 1 75 ? ? ? 
PRD_000554 H23 H23 H 0 1 N N N 17.077 -15.364 16.266 -3.416 -0.973 -1.009 VLT 3 H   polymer 1 1 76 ? ? ? 
PRD_000554 H24 H24 H 0 1 N N N 14.461 -16.894 16.046 -2.290 -3.346 0.233  VLT 3 HA  polymer 1 1 77 ? ? ? 
PRD_000554 H25 H25 H 0 1 N N N 15.601 -15.802 18.388 -0.855 -2.658 -2.412 VLT 3 H3  polymer 1 1 78 ? ? ? 
PRD_000554 H26 H26 H 0 1 N N N 17.399 -17.924 16.064 -3.416 -2.901 -2.570 VLT 3 H4  polymer 1 1 79 ? ? ? 
PRD_000554 H27 H27 H 0 1 N N N 15.932 -18.938 15.845 -2.979 -4.489 -1.895 VLT 3 H5  polymer 1 1 80 ? ? ? 
PRD_000554 H28 H28 H 0 1 N N N 14.225 -18.080 14.148 -5.327 -1.672 -1.719 VLT 3 H6  polymer 1 1 81 ? ? ? 
PRD_000554 H29 H29 H 0 1 N N N 18.340 -16.894 13.934 -4.285 -5.482 -0.111 VLT 3 H7  polymer 1 1 82 ? ? ? 
PRD_000554 H30 H30 H 0 1 N N N 13.879 -17.444 11.781 -7.524 -1.803 -0.617 VLT 3 H8  polymer 1 1 83 ? ? ? 
PRD_000554 H31 H31 H 0 1 N N N 17.981 -16.180 11.588 -6.480 -5.621 0.994  VLT 3 H9  polymer 1 1 84 ? ? ? 
PRD_000554 H32 H32 H 0 1 N N N 16.523 -16.045 9.878  -9.038 -4.210 0.335  VLT 3 H10 polymer 1 1 85 ? ? ? 
PRD_000554 H33 H33 H 0 1 N N N 15.542 -18.806 18.220 0.032  -3.173 0.462  VLT 3 H11 polymer 1 1 86 ? ? ? 
PRD_000554 H34 H34 H 0 1 N N N 18.257 -16.508 25.967 5.617  -5.424 1.670  0FL 4 H1  polymer 1 1 87 ? ? ? 
PRD_000554 H35 H35 H 0 1 N Y N 16.251 -15.400 24.867 4.411  -3.382 1.797  0FL 4 H21 polymer 1 1 88 ? ? ? 
PRD_000554 H36 H36 H 0 1 N N N 17.819 -16.571 22.612 5.892  -2.573 -0.585 0FL 4 HA  polymer 1 1 89 ? ? ? 
PRD_000554 H37 H37 H 0 1 N N N 15.767 -17.943 22.651 3.770  -2.191 -1.887 0FL 4 HB1 polymer 1 1 90 ? ? ? 
PRD_000554 H38 H38 H 0 1 N N N 14.753 -16.479 22.880 4.139  -3.913 -1.609 0FL 4 HB2 polymer 1 1 91 ? ? ? 
PRD_000554 H39 H39 H 0 1 N N N 15.589 -15.762 20.517 2.497  -3.356 0.508  0FL 4 H   polymer 1 1 92 ? ? ? 
PRD_000554 H40 H40 H 0 1 N N N 17.605 -12.160 21.993 5.525  0.905  2.283  PRO 5 HA  polymer 1 1 93 ? ? ? 
PRD_000554 H41 H41 H 0 1 N N N 18.744 -12.440 19.370 6.419  2.649  0.099  PRO 5 HB2 polymer 1 1 94 ? ? ? 
PRD_000554 H42 H42 H 0 1 N N N 19.507 -11.853 20.886 7.246  2.247  1.630  PRO 5 HB3 polymer 1 1 95 ? ? ? 
PRD_000554 H43 H43 H 0 1 N N N 19.959 -14.324 19.514 7.752  1.181  -1.041 PRO 5 HG2 polymer 1 1 96 ? ? ? 
PRD_000554 H44 H44 H 0 1 N N N 20.667 -13.767 21.068 8.647  0.858  0.474  PRO 5 HG3 polymer 1 1 97 ? ? ? 
PRD_000554 H45 H45 H 0 1 N N N 19.457 -15.366 22.142 7.550  -1.126 0.806  PRO 5 HD2 polymer 1 1 98 ? ? ? 
PRD_000554 H46 H46 H 0 1 N N N 18.645 -15.825 20.607 6.992  -0.977 -0.882 PRO 5 HD3 polymer 1 1 99 ? ? ? 
# 
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_000554 N1  C1  SING N N 1   
PRD_000554 N1  H1  SING N N 2   
PRD_000554 C1  C2  SING N N 3   
PRD_000554 C1  C3  SING N N 4   
PRD_000554 C1  H2  SING N N 5   
PRD_000554 C2  O1  DOUB N N 6   
PRD_000554 C2  C7  SING N N 7   
PRD_000554 C3  C4  SING N N 8   
PRD_000554 C3  H3  SING N N 9   
PRD_000554 C3  H4  SING N N 10  
PRD_000554 C4  C5  SING N N 11  
PRD_000554 C4  H5  SING N N 12  
PRD_000554 C4  H6  SING N N 13  
PRD_000554 C5  N2  SING N N 14  
PRD_000554 C5  H7  SING N N 15  
PRD_000554 C5  H8  SING N N 16  
PRD_000554 N2  C6  SING N N 17  
PRD_000554 N2  H9  SING N N 18  
PRD_000554 C6  N3  SING N N 19  
PRD_000554 C6  N4  DOUB N N 20  
PRD_000554 N3  H10 SING N N 21  
PRD_000554 N3  H11 SING N N 22  
PRD_000554 N4  H12 SING N N 23  
PRD_000554 N4  H13 SING N N 24  
PRD_000554 C7  O2  DOUB N N 25  
PRD_000554 N5  C8  SING N N 26  
PRD_000554 N5  H14 SING N N 27  
PRD_000554 C8  C9  SING N N 28  
PRD_000554 C8  C10 SING N N 29  
PRD_000554 C8  H15 SING N N 30  
PRD_000554 C9  O3  DOUB N N 31  
PRD_000554 C10 C11 SING N N 32  
PRD_000554 C10 H16 SING N N 33  
PRD_000554 C10 H17 SING N N 34  
PRD_000554 C11 C12 DOUB Y N 35  
PRD_000554 C11 C13 SING Y N 36  
PRD_000554 C12 C14 SING Y N 37  
PRD_000554 C12 H18 SING N N 38  
PRD_000554 C13 C15 DOUB Y N 39  
PRD_000554 C13 H19 SING N N 40  
PRD_000554 C14 C16 DOUB Y N 41  
PRD_000554 C14 H20 SING N N 42  
PRD_000554 C15 C16 SING Y N 43  
PRD_000554 C15 H21 SING N N 44  
PRD_000554 C16 H22 SING N N 45  
PRD_000554 N6  C17 SING N N 46  
PRD_000554 N6  H23 SING N N 47  
PRD_000554 C17 C18 SING N N 48  
PRD_000554 C17 C19 SING N N 49  
PRD_000554 C17 H24 SING N N 50  
PRD_000554 C18 C26 DOUB N N 51  
PRD_000554 C18 H25 SING N E 52  
PRD_000554 C19 C20 SING N N 53  
PRD_000554 C19 H26 SING N N 54  
PRD_000554 C19 H27 SING N N 55  
PRD_000554 C20 C21 DOUB Y N 56  
PRD_000554 C20 C22 SING Y N 57  
PRD_000554 C21 C23 SING Y N 58  
PRD_000554 C21 H28 SING N N 59  
PRD_000554 C22 C24 DOUB Y N 60  
PRD_000554 C22 H29 SING N N 61  
PRD_000554 C23 C25 DOUB Y N 62  
PRD_000554 C23 H30 SING N N 63  
PRD_000554 C24 C25 SING Y N 64  
PRD_000554 C24 H31 SING N N 65  
PRD_000554 C25 O4  SING N N 66  
PRD_000554 O4  H32 SING N N 67  
PRD_000554 C26 C27 SING N N 68  
PRD_000554 C26 H33 SING N N 69  
PRD_000554 C27 O5  DOUB N N 70  
PRD_000554 C28 O6  DOUB N N 71  
PRD_000554 C28 H34 SING N N 72  
PRD_000554 C28 N7  SING N N 73  
PRD_000554 N7  C29 SING N N 74  
PRD_000554 N7  H35 SING N N 75  
PRD_000554 C29 C30 SING N N 76  
PRD_000554 C29 C31 SING N N 77  
PRD_000554 C29 H36 SING N N 78  
PRD_000554 C30 O7  DOUB N N 79  
PRD_000554 C31 H37 SING N N 80  
PRD_000554 C31 H38 SING N N 81  
PRD_000554 C31 N8  SING N N 82  
PRD_000554 N8  H39 SING N N 83  
PRD_000554 N9  C32 SING N N 84  
PRD_000554 N9  C36 SING N N 85  
PRD_000554 C32 C33 SING N N 86  
PRD_000554 C32 C34 SING N N 87  
PRD_000554 C32 H40 SING N N 88  
PRD_000554 C33 O8  DOUB N N 89  
PRD_000554 C34 C35 SING N N 90  
PRD_000554 C34 H41 SING N N 91  
PRD_000554 C34 H42 SING N N 92  
PRD_000554 C35 C36 SING N N 93  
PRD_000554 C35 H43 SING N N 94  
PRD_000554 C35 H44 SING N N 95  
PRD_000554 C36 H45 SING N N 96  
PRD_000554 C36 H46 SING N N 97  
PRD_000554 C7  N5  SING N N 98  
PRD_000554 C9  N6  SING N N 99  
PRD_000554 C27 N8  SING N N 100 
PRD_000554 C30 N9  SING N N 101 
PRD_000554 N1  C33 SING N N 102 
# 
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_000554 SMILES           ACDLabs              12.01 "O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[NH2+])/N)CCC4"                                                                                                                                                                                                                              
PRD_000554 InChI            InChI                1.03  "InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/p+1/t24-,26+,27+,28?,29+/m1/s1" 
PRD_000554 InChIKey         InChI                1.03  CDWXSPKJKIUEQF-BBCFQETOSA-O                                                                                                                                                                                                                                                                                                       
PRD_000554 SMILES_CANONICAL CACTVS               3.370 "NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C/[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O"                                                                                                                                                                                                        
PRD_000554 SMILES           CACTVS               3.370 "NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O"                                                                                                                                                                                                                  
PRD_000554 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H]2C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O"                                                                                                                                                                                                     
PRD_000554 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O"                                                                                                                                                                                                                             
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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_000554 "SYSTEMATIC NAME" ACDLabs              12.01 "amino({3-[(3R,7S,10S,11E,16R,21aR)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}amino)methaniminium" 
PRD_000554 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[3-[(3S,7E,9S,12R,16S,19S)-3-formamido-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-16-yl]propylamino]methylidene]azanium"                                   
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