data_PRDCC_000720
# 
_chem_comp.id                                    PRD_000720 
_chem_comp.name                                  "BACILLOMYCIN L-3" 
_chem_comp.formula                               "C35 H50 N10 O16" 
_chem_comp.formula_weight                        866.829 
_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_000720 N1  N1  N 0 1 N N N 0.226  1.341  2.613  3.825  5.203  0.920  BAL 1 N    polymer 1 1 1   ? ? ? 
PRD_000720 C1  C1  C 0 1 N N N 1.634  1.048  2.739  2.723  5.124  -0.042 BAL 1 CB   polymer 1 1 2   ? ? ? 
PRD_000720 C2  C2  C 0 1 N N N 2.613  2.219  2.416  1.389  5.242  0.699  BAL 1 CA   polymer 1 1 3   ? ? ? 
PRD_000720 C3  C3  C 0 1 N N N 2.749  2.502  0.950  0.265  4.851  -0.225 BAL 1 C    polymer 1 1 4   ? ? ? 
PRD_000720 O1  O1  O 0 1 N N N 3.856  2.741  0.472  0.485  4.203  -1.226 BAL 1 O    polymer 1 1 5   ? ? ? 
PRD_000720 N2  N2  N 0 1 N N N 1.617  2.490  0.208  -1.007 5.239  0.086  ASP 2 N    polymer 1 1 6   ? ? ? 
PRD_000720 C4  C4  C 0 1 N N S 1.518  2.623  -1.221 -2.054 4.815  -0.870 ASP 2 CA   polymer 1 1 7   ? ? ? 
PRD_000720 C5  C5  C 0 1 N N N 2.231  1.442  -1.836 -2.879 3.727  -0.231 ASP 2 C    polymer 1 1 8   ? ? ? 
PRD_000720 O2  O2  O 0 1 N N N 2.389  0.403  -1.188 -3.210 3.811  0.933  ASP 2 O    polymer 1 1 9   ? ? ? 
PRD_000720 C6  C6  C 0 1 N N N 1.936  4.030  -1.730 -1.399 4.280  -2.145 ASP 2 CB   polymer 1 1 10  ? ? ? 
PRD_000720 C7  C7  C 0 1 N N N 1.481  4.311  -3.164 -2.459 4.021  -3.184 ASP 2 CG   polymer 1 1 11  ? ? ? 
PRD_000720 O3  O3  O 0 1 N N N 0.255  4.199  -3.429 -3.620 4.242  -2.931 ASP 2 OD1  polymer 1 1 12  ? ? ? 
PRD_000720 O4  O4  O 0 1 N N N 2.355  4.627  -4.015 -2.114 3.545  -4.391 ASP 2 OD2  polymer 1 1 13  ? ? ? 
PRD_000720 N3  N3  N 0 1 N N N 2.623  1.501  -3.125 -3.247 2.651  -0.977 DTY 3 N    polymer 1 1 14  ? ? ? 
PRD_000720 C8  C8  C 0 1 N N R 3.406  0.451  -3.750 -4.052 1.617  -0.295 DTY 3 CA   polymer 1 1 15  ? ? ? 
PRD_000720 C9  C9  C 0 1 N N N 2.519  -0.659 -4.249 -3.697 0.269  -0.868 DTY 3 C    polymer 1 1 16  ? ? ? 
PRD_000720 O5  O5  O 0 1 N N N 2.855  -1.398 -5.169 -3.531 0.130  -2.061 DTY 3 O    polymer 1 1 17  ? ? ? 
PRD_000720 C10 C10 C 0 1 N N N 4.289  0.958  -4.915 -3.745 1.634  1.204  DTY 3 CB   polymer 1 1 18  ? ? ? 
PRD_000720 C11 C11 C 0 1 Y N N 5.214  2.039  -4.417 -4.474 0.501  1.879  DTY 3 CG   polymer 1 1 19  ? ? ? 
PRD_000720 C12 C12 C 0 1 Y N N 5.150  3.340  -4.946 -3.770 -0.423 2.628  DTY 3 CD1  polymer 1 1 20  ? ? ? 
PRD_000720 C13 C13 C 0 1 Y N N 6.138  1.771  -3.391 -5.846 0.391  1.752  DTY 3 CD2  polymer 1 1 21  ? ? ? 
PRD_000720 C14 C14 C 0 1 Y N N 5.970  4.356  -4.441 -4.435 -1.463 3.248  DTY 3 CE1  polymer 1 1 22  ? ? ? 
PRD_000720 C15 C15 C 0 1 Y N N 6.955  2.784  -2.880 -6.517 -0.647 2.371  DTY 3 CE2  polymer 1 1 23  ? ? ? 
PRD_000720 C16 C16 C 0 1 Y N N 6.869  4.082  -3.403 -5.812 -1.579 3.118  DTY 3 CZ   polymer 1 1 24  ? ? ? 
PRD_000720 O6  O6  O 0 1 N N N 7.677  5.121  -2.891 -6.469 -2.601 3.726  DTY 3 OH   polymer 1 1 25  ? ? ? 
PRD_000720 N4  N4  N 0 1 N N N 1.368  -0.818 -3.575 -3.565 -0.793 -0.020 DSG 4 N    polymer 1 1 26  ? ? ? 
PRD_000720 C17 C17 C 0 1 N N R 0.515  -1.969 -3.574 -3.210 -2.079 -0.660 DSG 4 CA   polymer 1 1 27  ? ? ? 
PRD_000720 C18 C18 C 0 1 N N N 1.127  -2.926 -2.591 -2.169 -2.767 0.184  DSG 4 C    polymer 1 1 28  ? ? ? 
PRD_000720 O7  O7  O 0 1 N N N 1.121  -4.133 -2.813 -2.258 -2.764 1.394  DSG 4 O    polymer 1 1 29  ? ? ? 
PRD_000720 C19 C19 C 0 1 N N N -0.917 -1.566 -3.116 -4.455 -2.963 -0.761 DSG 4 CB   polymer 1 1 30  ? ? ? 
PRD_000720 C20 C20 C 0 1 N N N -1.861 -2.731 -2.769 -5.454 -2.319 -1.689 DSG 4 CG   polymer 1 1 31  ? ? ? 
PRD_000720 O8  O8  O 0 1 N N N -2.525 -2.678 -1.725 -5.195 -1.259 -2.217 DSG 4 OD1  polymer 1 1 32  ? ? ? 
PRD_000720 N5  N5  N 0 1 N N N -1.948 -3.760 -3.653 -6.635 -2.923 -1.931 DSG 4 ND2  polymer 1 1 33  ? ? ? 
PRD_000720 N6  N6  N 0 1 N N N 1.685  -2.398 -1.482 -1.127 -3.394 -0.429 SER 5 N    polymer 1 1 34  ? ? ? 
PRD_000720 C21 C21 C 0 1 N N S 2.252  -3.219 -0.443 -0.144 -4.055 0.451  SER 5 CA   polymer 1 1 35  ? ? ? 
PRD_000720 C22 C22 C 0 1 N N N 1.130  -3.526 0.511  1.237  -3.848 -0.116 SER 5 C    polymer 1 1 36  ? ? ? 
PRD_000720 O9  O9  O 0 1 N N N 0.873  -4.676 0.859  1.411  -3.799 -1.315 SER 5 O    polymer 1 1 37  ? ? ? 
PRD_000720 C23 C23 C 0 1 N N N 3.465  -2.534 0.241  -0.448 -5.553 0.524  SER 5 CB   polymer 1 1 38  ? ? ? 
PRD_000720 O10 O10 O 0 1 N N N 3.180  -1.215 0.704  -1.714 -5.752 1.157  SER 5 OG   polymer 1 1 39  ? ? ? 
PRD_000720 N7  N7  N 0 1 N N N 0.398  -2.472 0.902  2.288  -3.715 0.746  GLN 6 N    polymer 1 1 40  ? ? ? 
PRD_000720 C24 C24 C 0 1 N N S -0.897 -2.518 1.493  3.612  -3.520 0.113  GLN 6 CA   polymer 1 1 41  ? ? ? 
PRD_000720 C25 C25 C 0 1 N N N -1.379 -1.237 0.904  4.205  -2.234 0.627  GLN 6 C    polymer 1 1 42  ? ? ? 
PRD_000720 O11 O11 O 0 1 N N N -0.548 -0.460 0.419  3.608  -1.567 1.446  GLN 6 O    polymer 1 1 43  ? ? ? 
PRD_000720 C26 C26 C 0 1 N N N -0.929 -2.370 3.036  3.448  -3.439 -1.406 GLN 6 CB   polymer 1 1 44  ? ? ? 
PRD_000720 C27 C27 C 0 1 N N N -0.375 -3.595 3.784  4.815  -3.219 -2.055 GLN 6 CG   polymer 1 1 45  ? ? ? 
PRD_000720 C28 C28 C 0 1 N N N -0.365 -3.295 5.284  4.680  -3.304 -3.553 GLN 6 CD   polymer 1 1 46  ? ? ? 
PRD_000720 O12 O12 O 0 1 N N N -1.306 -3.642 6.004  3.596  -3.520 -4.053 GLN 6 OE1  polymer 1 1 47  ? ? ? 
PRD_000720 N8  N8  N 0 1 N N N 0.718  -2.614 5.757  5.763  -3.140 -4.339 GLN 6 NE2  polymer 1 1 48  ? ? ? 
PRD_000720 N9  N9  N 0 1 N N N -2.703 -0.964 0.965  5.418  -1.829 0.162  DSN 7 N    polymer 1 1 49  ? ? ? 
PRD_000720 C29 C29 C 0 1 N N R -3.327 0.278  0.546  5.937  -0.554 0.696  DSN 7 CA   polymer 1 1 50  ? ? ? 
PRD_000720 C30 C30 C 0 1 N N N -2.621 1.468  1.138  4.906  0.521  0.468  DSN 7 C    polymer 1 1 51  ? ? ? 
PRD_000720 O13 O13 O 0 1 N N N -2.208 2.397  0.451  3.919  0.295  -0.200 DSN 7 O    polymer 1 1 52  ? ? ? 
PRD_000720 C31 C31 C 0 1 N N N -3.460 0.419  -0.982 6.206  -0.697 2.196  DSN 7 CB   polymer 1 1 53  ? ? ? 
PRD_000720 O14 O14 O 0 1 N N N -4.179 -0.696 -1.503 7.253  -1.646 2.404  DSN 7 OG   polymer 1 1 54  ? ? ? 
PRD_000720 N10 N10 N 0 1 N N N -2.439 1.413  2.467  5.099  1.753  1.023  THR 8 N    polymer 1 1 55  ? ? ? 
PRD_000720 C32 C32 C 0 1 N N S -1.864 2.436  3.277  4.036  2.746  0.750  THR 8 CA   polymer 1 1 56  ? ? ? 
PRD_000720 C33 C33 C 0 1 N N N -0.384 2.213  3.438  4.466  4.080  1.302  THR 8 C    polymer 1 1 57  ? ? ? 
PRD_000720 O15 O15 O 0 1 N N N 0.236  2.819  4.307  5.382  4.143  2.094  THR 8 O    polymer 1 1 58  ? ? ? 
PRD_000720 C34 C34 C 0 1 N N R -2.538 2.339  4.631  2.735  2.303  1.424  THR 8 CB   polymer 1 1 59  ? ? ? 
PRD_000720 O16 O16 O 0 1 N N N -2.713 0.963  4.993  2.977  2.057  2.811  THR 8 OG1  polymer 1 1 60  ? ? ? 
PRD_000720 C35 C35 C 0 1 N N N -3.929 2.983  4.480  2.228  1.021  0.760  THR 8 CG2  polymer 1 1 61  ? ? ? 
PRD_000720 H1  H1  H 0 1 N N N -0.307 0.887  1.899  4.096  6.063  1.278  BAL 1 H    polymer 1 1 62  ? ? ? 
PRD_000720 H2  H2  H 0 1 N N N 1.819  0.732  3.776  2.810  5.937  -0.763 BAL 1 HB3  polymer 1 1 63  ? ? ? 
PRD_000720 H3  H3  H 0 1 N N N 1.867  0.218  2.056  2.765  4.169  -0.565 BAL 1 HB2  polymer 1 1 64  ? ? ? 
PRD_000720 H4  H4  H 0 1 N N N 2.243  3.128  2.913  1.395  4.579  1.565  BAL 1 HA1  polymer 1 1 65  ? ? ? 
PRD_000720 H5  H5  H 0 1 N N N 3.606  1.962  2.814  1.247  6.270  1.030  BAL 1 HA2  polymer 1 1 66  ? ? ? 
PRD_000720 H6  H6  H 0 1 N N N 0.758  2.377  0.706  -1.211 5.758  0.880  ASP 2 H    polymer 1 1 67  ? ? ? 
PRD_000720 H7  H7  H 0 1 N N N 0.456  2.513  -1.484 -2.694 5.664  -1.113 ASP 2 HA   polymer 1 1 68  ? ? ? 
PRD_000720 H8  H8  H 0 1 N N N 1.492  4.788  -1.067 -0.689 5.015  -2.525 ASP 2 HB2  polymer 1 1 69  ? ? ? 
PRD_000720 H9  H9  H 0 1 N N N 3.033  4.105  -1.690 -0.875 3.350  -1.922 ASP 2 HB3  polymer 1 1 70  ? ? ? 
PRD_000720 H10 H10 H 0 1 N N N 1.941  4.761  -4.860 -2.829 3.395  -5.025 ASP 2 HD2  polymer 1 1 71  ? ? ? 
PRD_000720 H11 H11 H 0 1 N N N 2.364  2.298  -3.671 -2.995 2.566  -1.910 DTY 3 H    polymer 1 1 72  ? ? ? 
PRD_000720 H12 H12 H 0 1 N N N 4.080  0.025  -2.993 -5.112 1.814  -0.456 DTY 3 HA   polymer 1 1 73  ? ? ? 
PRD_000720 H13 H13 H 0 1 N N N 4.884  0.123  -5.314 -2.672 1.518  1.356  DTY 3 HB2  polymer 1 1 74  ? ? ? 
PRD_000720 H14 H14 H 0 1 N N N 3.647  1.364  -5.711 -4.072 2.582  1.630  DTY 3 HB3  polymer 1 1 75  ? ? ? 
PRD_000720 H15 H15 H 0 1 N N N 4.462  3.558  -5.749 -2.698 -0.332 2.728  DTY 3 HD1  polymer 1 1 76  ? ? ? 
PRD_000720 H16 H16 H 0 1 N N N 6.217  0.770  -2.993 -6.395 1.117  1.170  DTY 3 HD2  polymer 1 1 77  ? ? ? 
PRD_000720 H17 H17 H 0 1 N N N 5.909  5.353  -4.853 -3.885 -2.185 3.833  DTY 3 HE1  polymer 1 1 78  ? ? ? 
PRD_000720 H18 H18 H 0 1 N N N 7.651  2.567  -2.084 -7.589 -0.732 2.272  DTY 3 HE2  polymer 1 1 79  ? ? ? 
PRD_000720 H19 H19 H 0 1 N N N 8.229  4.781  -2.197 -6.769 -2.398 4.623  DTY 3 HH   polymer 1 1 80  ? ? ? 
PRD_000720 H20 H20 H 0 1 N N N 1.074  -0.047 -3.011 -3.694 -0.710 0.938  DSG 4 H    polymer 1 1 81  ? ? ? 
PRD_000720 H21 H21 H 0 1 N N N 0.465  -2.429 -4.572 -2.809 -1.893 -1.656 DSG 4 HA   polymer 1 1 82  ? ? ? 
PRD_000720 H22 H22 H 0 1 N N N -0.820 -0.932 -2.222 -4.176 -3.942 -1.151 DSG 4 HB2  polymer 1 1 83  ? ? ? 
PRD_000720 H23 H23 H 0 1 N N N -1.380 -0.986 -3.928 -4.900 -3.079 0.227  DSG 4 HB3  polymer 1 1 84  ? ? ? 
PRD_000720 H24 H24 H 0 0 N N N -2.571 -4.522 -3.474 -6.841 -3.771 -1.509 DSG 4 HD21 polymer 1 1 85  ? ? ? 
PRD_000720 H25 H25 H 0 0 N N N -1.389 -3.755 -4.482 -7.277 -2.509 -2.528 DSG 4 HD22 polymer 1 1 86  ? ? ? 
PRD_000720 H26 H26 H 0 1 N N N 1.706  -1.404 -1.378 -1.036 -3.405 -1.394 SER 5 H    polymer 1 1 87  ? ? ? 
PRD_000720 H27 H27 H 0 1 N N N 2.603  -4.165 -0.881 -0.197 -3.621 1.450  SER 5 HA   polymer 1 1 88  ? ? ? 
PRD_000720 H28 H28 H 0 1 N N N 3.773  -3.147 1.101  -0.476 -5.968 -0.484 SER 5 HB2  polymer 1 1 89  ? ? ? 
PRD_000720 H29 H29 H 0 1 N N N 4.290  -2.479 -0.485 0.329  -6.054 1.101  SER 5 HB3  polymer 1 1 90  ? ? ? 
PRD_000720 H30 H30 H 0 1 N N N 2.899  -0.676 -0.026 -1.972 -6.681 1.237  SER 5 HG   polymer 1 1 91  ? ? ? 
PRD_000720 H31 H31 H 0 1 N N N 0.800  -1.567 0.765  2.174  -3.748 1.709  GLN 6 H    polymer 1 1 92  ? ? ? 
PRD_000720 H32 H32 H 0 1 N N N -1.496 -3.379 1.162  4.266  -4.353 0.370  GLN 6 HA   polymer 1 1 93  ? ? ? 
PRD_000720 H33 H33 H 0 1 N N N -0.328 -1.492 3.314  3.016  -4.370 -1.775 GLN 6 HB2  polymer 1 1 94  ? ? ? 
PRD_000720 H34 H34 H 0 1 N N N -1.972 -2.214 3.349  2.788  -2.609 -1.656 GLN 6 HB3  polymer 1 1 95  ? ? ? 
PRD_000720 H35 H35 H 0 1 N N N -1.013 -4.469 3.586  5.194  -2.234 -1.780 GLN 6 HG2  polymer 1 1 96  ? ? ? 
PRD_000720 H36 H36 H 0 1 N N N 0.649  -3.805 3.442  5.510  -3.984 -1.709 GLN 6 HG3  polymer 1 1 97  ? ? ? 
PRD_000720 H37 H37 H 0 0 N N N 0.774  -2.374 6.726  6.630  -2.967 -3.939 GLN 6 HE21 polymer 1 1 98  ? ? ? 
PRD_000720 H38 H38 H 0 0 N N N 1.456  -2.354 5.134  5.675  -3.195 -5.303 GLN 6 HE22 polymer 1 1 99  ? ? ? 
PRD_000720 H39 H39 H 0 1 N N N -3.302 -1.677 1.329  5.916  -2.351 -0.486 DSN 7 H    polymer 1 1 100 ? ? ? 
PRD_000720 H40 H40 H 0 1 N N N -4.351 0.284  0.948  6.860  -0.290 0.180  DSN 7 HA   polymer 1 1 101 ? ? ? 
PRD_000720 H41 H41 H 0 1 N N N -4.001 1.347  -1.219 6.504  0.269  2.605  DSN 7 HB2  polymer 1 1 102 ? ? ? 
PRD_000720 H42 H42 H 0 1 N N N -2.458 0.453  -1.435 5.300  -1.039 2.696  DSN 7 HB3  polymer 1 1 103 ? ? ? 
PRD_000720 H43 H43 H 0 1 N N N -3.592 -1.437 -1.594 7.477  -1.788 3.334  DSN 7 HG   polymer 1 1 104 ? ? ? 
PRD_000720 H44 H44 H 0 1 N N N -2.734 0.578  2.932  5.879  1.963  1.560  THR 8 H    polymer 1 1 105 ? ? ? 
PRD_000720 H45 H45 H 0 1 N N N -2.046 3.430  2.843  3.882  2.830  -0.326 THR 8 HA   polymer 1 1 106 ? ? ? 
PRD_000720 H46 H46 H 0 1 N N N -1.953 2.883  5.387  1.986  3.088  1.319  THR 8 HB   polymer 1 1 107 ? ? ? 
PRD_000720 H47 H47 H 0 1 N N N -3.136 0.910  5.842  3.635  1.368  2.979  THR 8 HG1  polymer 1 1 108 ? ? ? 
PRD_000720 H48 H48 H 0 0 N N N -4.461 2.937  5.442  2.817  0.173  1.109  THR 8 HG21 polymer 1 1 109 ? ? ? 
PRD_000720 H49 H49 H 0 0 N N N -3.815 4.033  4.174  1.180  0.868  1.019  THR 8 HG22 polymer 1 1 110 ? ? ? 
PRD_000720 H50 H50 H 0 0 N N N -4.504 2.439  3.717  2.325  1.110  -0.322 THR 8 HG23 polymer 1 1 111 ? ? ? 
# 
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_000720 N1  C1  SING N N 1   
PRD_000720 N1  H1  SING N N 2   
PRD_000720 C1  C2  SING N N 3   
PRD_000720 C1  H2  SING N N 4   
PRD_000720 C1  H3  SING N N 5   
PRD_000720 C2  C3  SING N N 6   
PRD_000720 C2  H4  SING N N 7   
PRD_000720 C2  H5  SING N N 8   
PRD_000720 C3  O1  DOUB N N 9   
PRD_000720 N2  C4  SING N N 10  
PRD_000720 N2  H6  SING N N 11  
PRD_000720 C4  C5  SING N N 12  
PRD_000720 C4  C6  SING N N 13  
PRD_000720 C4  H7  SING N N 14  
PRD_000720 C5  O2  DOUB N N 15  
PRD_000720 C6  C7  SING N N 16  
PRD_000720 C6  H8  SING N N 17  
PRD_000720 C6  H9  SING N N 18  
PRD_000720 C7  O3  DOUB N N 19  
PRD_000720 C7  O4  SING N N 20  
PRD_000720 O4  H10 SING N N 21  
PRD_000720 N3  C8  SING N N 22  
PRD_000720 N3  H11 SING N N 23  
PRD_000720 C8  C9  SING N N 24  
PRD_000720 C8  C10 SING N N 25  
PRD_000720 C8  H12 SING N N 26  
PRD_000720 C9  O5  DOUB N N 27  
PRD_000720 C10 C11 SING N N 28  
PRD_000720 C10 H13 SING N N 29  
PRD_000720 C10 H14 SING N N 30  
PRD_000720 C11 C12 DOUB Y N 31  
PRD_000720 C11 C13 SING Y N 32  
PRD_000720 C12 C14 SING Y N 33  
PRD_000720 C12 H15 SING N N 34  
PRD_000720 C13 C15 DOUB Y N 35  
PRD_000720 C13 H16 SING N N 36  
PRD_000720 C14 C16 DOUB Y N 37  
PRD_000720 C14 H17 SING N N 38  
PRD_000720 C15 C16 SING Y N 39  
PRD_000720 C15 H18 SING N N 40  
PRD_000720 C16 O6  SING N N 41  
PRD_000720 O6  H19 SING N N 42  
PRD_000720 N4  C17 SING N N 43  
PRD_000720 N4  H20 SING N N 44  
PRD_000720 C17 C18 SING N N 45  
PRD_000720 C17 C19 SING N N 46  
PRD_000720 C17 H21 SING N N 47  
PRD_000720 C18 O7  DOUB N N 48  
PRD_000720 C19 C20 SING N N 49  
PRD_000720 C19 H22 SING N N 50  
PRD_000720 C19 H23 SING N N 51  
PRD_000720 C20 O8  DOUB N N 52  
PRD_000720 C20 N5  SING N N 53  
PRD_000720 N5  H24 SING N N 54  
PRD_000720 N5  H25 SING N N 55  
PRD_000720 N6  C21 SING N N 56  
PRD_000720 N6  H26 SING N N 57  
PRD_000720 C21 C22 SING N N 58  
PRD_000720 C21 C23 SING N N 59  
PRD_000720 C21 H27 SING N N 60  
PRD_000720 C22 O9  DOUB N N 61  
PRD_000720 C23 O10 SING N N 62  
PRD_000720 C23 H28 SING N N 63  
PRD_000720 C23 H29 SING N N 64  
PRD_000720 O10 H30 SING N N 65  
PRD_000720 N7  C24 SING N N 66  
PRD_000720 N7  H31 SING N N 67  
PRD_000720 C24 C25 SING N N 68  
PRD_000720 C24 C26 SING N N 69  
PRD_000720 C24 H32 SING N N 70  
PRD_000720 C25 O11 DOUB N N 71  
PRD_000720 C26 C27 SING N N 72  
PRD_000720 C26 H33 SING N N 73  
PRD_000720 C26 H34 SING N N 74  
PRD_000720 C27 C28 SING N N 75  
PRD_000720 C27 H35 SING N N 76  
PRD_000720 C27 H36 SING N N 77  
PRD_000720 C28 O12 DOUB N N 78  
PRD_000720 C28 N8  SING N N 79  
PRD_000720 N8  H37 SING N N 80  
PRD_000720 N8  H38 SING N N 81  
PRD_000720 N9  C29 SING N N 82  
PRD_000720 N9  H39 SING N N 83  
PRD_000720 C29 C30 SING N N 84  
PRD_000720 C29 C31 SING N N 85  
PRD_000720 C29 H40 SING N N 86  
PRD_000720 C30 O13 DOUB N N 87  
PRD_000720 C31 O14 SING N N 88  
PRD_000720 C31 H41 SING N N 89  
PRD_000720 C31 H42 SING N N 90  
PRD_000720 O14 H43 SING N N 91  
PRD_000720 N10 C32 SING N N 92  
PRD_000720 N10 H44 SING N N 93  
PRD_000720 C32 C33 SING N N 94  
PRD_000720 C32 C34 SING N N 95  
PRD_000720 C32 H45 SING N N 96  
PRD_000720 C33 O15 DOUB N N 97  
PRD_000720 C34 O16 SING N N 98  
PRD_000720 C34 C35 SING N N 99  
PRD_000720 C34 H46 SING N N 100 
PRD_000720 O16 H47 SING N N 101 
PRD_000720 C35 H48 SING N N 102 
PRD_000720 C35 H49 SING N N 103 
PRD_000720 C35 H50 SING N N 104 
PRD_000720 N1  C33 SING N N 105 
PRD_000720 C3  N2  SING N N 106 
PRD_000720 C5  N3  SING N N 107 
PRD_000720 C9  N4  SING N N 108 
PRD_000720 C18 N6  SING N N 109 
PRD_000720 C25 N9  SING N N 110 
PRD_000720 C30 N10 SING N N 111 
PRD_000720 C22 N7  SING N N 112 
# 
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_000720 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)NCCC(=O)N1)C(O)C)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(O)cc2"                                                                                                                                                                                                                                                                         
PRD_000720 InChI            InChI                1.03  "InChI=1S/C35H50N10O16/c1-15(48)28-35(61)38-9-8-26(52)39-21(12-27(53)54)32(58)41-19(10-16-2-4-17(49)5-3-16)30(56)42-20(11-25(37)51)31(57)44-22(13-46)33(59)40-18(6-7-24(36)50)29(55)43-23(14-47)34(60)45-28/h2-5,15,18-23,28,46-49H,6-14H2,1H3,(H2,36,50)(H2,37,51)(H,38,61)(H,39,52)(H,40,59)(H,41,58)(H,42,56)(H,43,55)(H,44,57)(H,45,60)(H,53,54)/t15-,18+,19-,20-,21+,22+,23-,28+/m1/s1" 
PRD_000720 InChIKey         InChI                1.03  HBHOERVMAWJIDP-QKTARDBHSA-N                                                                                                                                                                                                                                                                                                                                                                  
PRD_000720 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)CCNC1=O"                                                                                                                                                                                                                                      
PRD_000720 SMILES           CACTVS               3.370 "C[CH](O)[CH]1NC(=O)[CH](CO)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CC(O)=O)NC(=O)CCNC1=O"                                                                                                                                                                                                                                                   
PRD_000720 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H]1C(=O)NCCC(=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)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)O)O"                                                                                                                                                                                                                                      
PRD_000720 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C1C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCC(=O)N)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)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_000720 "SYSTEMATIC NAME" ACDLabs              12.01 "[(2S,5R,8R,11S,14S,17R,20S)-8-(2-amino-2-oxoethyl)-14-(3-amino-3-oxopropyl)-5-(4-hydroxybenzyl)-20-[(1R)-1-hydroxyethyl]-11,17-bis(hydroxymethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-2-yl]acetic acid"                                                  
PRD_000720 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S,5R,8R,11S,14S,17R,20S)-8-(2-azanyl-2-oxidanylidene-ethyl)-14-(3-azanyl-3-oxidanylidene-propyl)-11,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-20-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,25-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclopentacos-2-yl]ethanoic acid" 
# 
