data_PRDCC_000483
# 
_chem_comp.id                                    PRD_000483 
_chem_comp.name                                  "Bacillomycin Lc" 
_chem_comp.formula                               "C47 H74 N10 O16" 
_chem_comp.formula_weight                        1035.148 
_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_000483 N1  N1  N 0 1 N N N 1.352  0.635  -1.182 -3.270  -1.028 -1.997 AFC 1 N    polymer 1 1 1   ? ? ? 
PRD_000483 C1  C1  C 0 1 N N R 0.427  1.191  -2.148 -3.219  0.364  -1.543 AFC 1 CA   polymer 1 1 2   ? ? ? 
PRD_000483 C2  C2  C 0 1 N N N 0.288  2.719  -1.944 -4.589  1.016  -1.741 AFC 1 CB   polymer 1 1 3   ? ? ? 
PRD_000483 C3  C3  C 0 1 N N N -1.126 -0.726 -2.628 -1.470  2.121  -1.459 AFC 1 C    polymer 1 1 4   ? ? ? 
PRD_000483 O1  O1  O 0 1 N N N -1.634 -0.907 -3.733 -1.317  1.889  -0.279 AFC 1 O    polymer 1 1 5   ? ? ? 
PRD_000483 C4  C4  C 0 1 N N N -0.147 3.485  -3.210 -5.615  0.332  -0.836 AFC 1 CD   polymer 1 1 6   ? ? ? 
PRD_000483 C5  C5  C 0 1 N N N -1.003 4.732  -2.927 -6.985  0.984  -1.035 AFC 1 CE   polymer 1 1 7   ? ? ? 
PRD_000483 C6  C6  C 0 1 N N N -2.484 4.417  -2.652 -8.012  0.301  -0.130 AFC 1 CF   polymer 1 1 8   ? ? ? 
PRD_000483 C7  C7  C 0 1 N N N -3.383 4.507  -3.899 -9.381  0.952  -0.329 AFC 1 CI   polymer 1 1 9   ? ? ? 
PRD_000483 C8  C8  C 0 1 N N N -3.934 5.921  -4.154 -10.408 0.269  0.576  AFC 1 CJ   polymer 1 1 10  ? ? ? 
PRD_000483 C9  C9  C 0 1 N N N -5.232 5.943  -4.982 -11.778 0.921  0.377  AFC 1 CK   polymer 1 1 11  ? ? ? 
PRD_000483 C10 C10 C 0 1 N N N -5.013 5.942  -6.508 -12.804 0.237  1.282  AFC 1 CL   polymer 1 1 12  ? ? ? 
PRD_000483 C11 C11 C 0 1 N N R -5.240 7.318  -7.184 -14.174 0.889  1.083  AFC 1 CM   polymer 1 1 13  ? ? ? 
PRD_000483 C12 C12 C 0 1 N N N -6.033 7.218  -8.503 -14.121 2.342  1.558  AFC 1 CN2  polymer 1 1 14  ? ? ? 
PRD_000483 C13 C13 C 0 1 N N N -3.880 8.043  -7.350 -15.224 0.126  1.893  AFC 1 CN1  polymer 1 1 15  ? ? ? 
PRD_000483 C14 C14 C 0 1 N N N -2.932 7.423  -8.386 -16.612 0.699  1.598  AFC 1 CO1  polymer 1 1 16  ? ? ? 
PRD_000483 C15 C15 C 0 1 N N N -1.023 0.643  -2.036 -2.168  1.128  -2.352 AFC 1 CG   polymer 1 1 17  ? ? ? 
PRD_000483 N2  N2  N 0 1 N N N -0.598 -1.718 -1.904 -1.015  3.287  -2.004 ASN 2 N    polymer 1 1 18  ? ? ? 
PRD_000483 C16 C16 C 0 1 N N S -0.537 -3.088 -2.280 -0.339  4.209  -1.062 ASN 2 CA   polymer 1 1 19  ? ? ? 
PRD_000483 C17 C17 C 0 1 N N N 0.191  -3.539 -1.060 1.131   4.244  -1.394 ASN 2 C    polymer 1 1 20  ? ? ? 
PRD_000483 O2  O2  O 0 1 N N N 0.323  -2.761 -0.112 1.501   4.225  -2.549 ASN 2 O    polymer 1 1 21  ? ? ? 
PRD_000483 C18 C18 C 0 1 N N N 0.221  -3.448 -3.601 -0.530  3.709  0.371  ASN 2 CB   polymer 1 1 22  ? ? ? 
PRD_000483 C19 C19 C 0 1 N N N 1.603  -2.788 -3.685 -0.047  4.759  1.338  ASN 2 CG   polymer 1 1 23  ? ? ? 
PRD_000483 O3  O3  O 0 1 N N N 2.516  -3.185 -2.952 0.295   5.848  0.929  ASN 2 OD1  polymer 1 1 24  ? ? ? 
PRD_000483 N3  N3  N 0 1 N N N 1.737  -1.747 -4.552 0.005   4.488  2.657  ASN 2 ND2  polymer 1 1 25  ? ? ? 
PRD_000483 N4  N4  N 0 1 N N N 0.661  -4.799 -1.053 2.037   4.298  -0.380 DTY 3 N    polymer 1 1 26  ? ? ? 
PRD_000483 C20 C20 C 0 1 N N R 1.382  -5.408 0.046  3.461   4.333  -0.767 DTY 3 CA   polymer 1 1 27  ? ? ? 
PRD_000483 C21 C21 C 0 1 N N N 0.510  -5.495 1.264  4.254   3.511  0.216  DTY 3 C    polymer 1 1 28  ? ? ? 
PRD_000483 O4  O4  O 0 1 N N N 0.996  -5.460 2.393  3.976   3.522  1.397  DTY 3 O    polymer 1 1 29  ? ? ? 
PRD_000483 C22 C22 C 0 1 N N N 1.894  -6.832 -0.279 3.625   3.751  -2.172 DTY 3 CB   polymer 1 1 30  ? ? ? 
PRD_000483 C23 C23 C 0 1 Y N N 2.927  -6.769 -1.372 3.261   2.289  -2.155 DTY 3 CG   polymer 1 1 31  ? ? ? 
PRD_000483 C24 C24 C 0 1 Y N N 4.202  -6.234 -1.110 1.932   1.908  -2.160 DTY 3 CD1  polymer 1 1 32  ? ? ? 
PRD_000483 C25 C25 C 0 1 Y N N 2.643  -7.243 -2.664 4.257   1.330  -2.141 DTY 3 CD2  polymer 1 1 33  ? ? ? 
PRD_000483 C26 C26 C 0 1 Y N N 5.176  -6.183 -2.115 1.596   0.568  -2.145 DTY 3 CE1  polymer 1 1 34  ? ? ? 
PRD_000483 C27 C27 C 0 1 Y N N 3.615  -7.188 -3.672 3.926   -0.011 -2.126 DTY 3 CE2  polymer 1 1 35  ? ? ? 
PRD_000483 C28 C28 C 0 1 Y N N 4.885  -6.661 -3.399 2.593   -0.396 -2.125 DTY 3 CZ   polymer 1 1 36  ? ? ? 
PRD_000483 O5  O5  O 0 1 N N N 5.864  -6.633 -4.417 2.265   -1.714 -2.109 DTY 3 OH   polymer 1 1 37  ? ? ? 
PRD_000483 N5  N5  N 0 1 N N N -0.819 -5.544 1.056  5.291   2.753  -0.247 DSG 4 N    polymer 1 1 38  ? ? ? 
PRD_000483 C29 C29 C 0 1 N N R -1.747 -5.130 2.044  6.020   1.974  0.779  DSG 4 CA   polymer 1 1 39  ? ? ? 
PRD_000483 C30 C30 C 0 1 N N N -2.563 -4.294 1.127  6.241   0.578  0.257  DSG 4 C    polymer 1 1 40  ? ? ? 
PRD_000483 O6  O6  O 0 1 N N N -2.818 -4.714 -0.001 6.483   0.392  -0.917 DSG 4 O    polymer 1 1 41  ? ? ? 
PRD_000483 C31 C31 C 0 1 N N N -2.639 -6.246 2.641  7.371   2.635  1.063  DSG 4 CB   polymer 1 1 42  ? ? ? 
PRD_000483 C32 C32 C 0 1 N N N -3.604 -5.637 3.666  7.146   3.992  1.679  DSG 4 CG   polymer 1 1 43  ? ? ? 
PRD_000483 O7  O7  O 0 1 N N N -4.759 -5.332 3.340  6.017   4.391  1.873  DSG 4 OD1  polymer 1 1 44  ? ? ? 
PRD_000483 N6  N6  N 0 1 N N N -3.107 -5.417 4.916  8.200   4.762  2.016  DSG 4 ND2  polymer 1 1 45  ? ? ? 
PRD_000483 N7  N7  N 0 1 N N N -2.913 -3.096 1.589  6.164   -0.472 1.119  SER 5 N    polymer 1 1 46  ? ? ? 
PRD_000483 C33 C33 C 0 1 N N S -3.923 -2.252 1.015  6.379   -1.816 0.547  SER 5 CA   polymer 1 1 47  ? ? ? 
PRD_000483 C34 C34 C 0 1 N N N -3.403 -0.890 1.318  5.390   -2.771 1.165  SER 5 C    polymer 1 1 48  ? ? ? 
PRD_000483 O8  O8  O 0 1 N N N -3.145 -0.091 0.423  5.077   -2.665 2.332  SER 5 O    polymer 1 1 49  ? ? ? 
PRD_000483 C35 C35 C 0 1 N N N -5.317 -2.451 1.665  7.803   -2.283 0.855  SER 5 CB   polymer 1 1 50  ? ? ? 
PRD_000483 O9  O9  O 0 1 N N N -5.770 -3.790 1.486  8.738   -1.434 0.185  SER 5 OG   polymer 1 1 51  ? ? ? 
PRD_000483 N8  N8  N 0 1 N N N -3.132 -0.643 2.617  4.852   -3.757 0.388  GLU 6 N    polymer 1 1 52  ? ? ? 
PRD_000483 C36 C36 C 0 1 N N S -2.101 0.269  3.019  3.886   -4.647 1.070  GLU 6 CA   polymer 1 1 53  ? ? ? 
PRD_000483 C37 C37 C 0 1 N N N -0.985 -0.708 3.239  2.778   -4.987 0.107  GLU 6 C    polymer 1 1 54  ? ? ? 
PRD_000483 O10 O10 O 0 1 N N N -1.249 -1.885 3.508  3.032   -5.274 -1.044 GLU 6 O    polymer 1 1 55  ? ? ? 
PRD_000483 C38 C38 C 0 1 N N N -2.407 1.083  4.301  3.303   -3.933 2.291  GLU 6 CB   polymer 1 1 56  ? ? ? 
PRD_000483 C39 C39 C 0 1 N N N -2.986 0.263  5.471  2.723   -2.583 1.864  GLU 6 CG   polymer 1 1 57  ? ? ? 
PRD_000483 C40 C40 C 0 1 N N N -3.146 1.174  6.689  2.269   -1.823 3.083  GLU 6 CD   polymer 1 1 58  ? ? ? 
PRD_000483 O11 O11 O 0 1 N N N -3.953 2.138  6.606  2.396   -2.310 4.181  GLU 6 OE1  polymer 1 1 59  ? ? ? 
PRD_000483 O12 O12 O 0 1 N N N -2.464 0.917  7.717  1.724   -0.604 2.949  GLU 6 OE2  polymer 1 1 60  ? ? ? 
PRD_000483 N9  N9  N 0 1 N N N 0.267  -0.287 3.027  1.490   -4.967 0.545  DSN 7 N    polymer 1 1 61  ? ? ? 
PRD_000483 C41 C41 C 0 1 N N R 1.318  -1.204 2.729  0.450   -5.319 -0.442 DSN 7 CA   polymer 1 1 62  ? ? ? 
PRD_000483 C42 C42 C 0 1 N N N 1.954  -0.381 1.657  -0.718  -4.382 -0.278 DSN 7 C    polymer 1 1 63  ? ? ? 
PRD_000483 O13 O13 O 0 1 N N N 1.755  0.837  1.638  -0.911  -3.814 0.776  DSN 7 O    polymer 1 1 64  ? ? ? 
PRD_000483 C43 C43 C 0 1 N N N 2.262  -1.526 3.915  1.020   -5.185 -1.856 DSN 7 CB   polymer 1 1 65  ? ? ? 
PRD_000483 O14 O14 O 0 1 N N N 2.589  -0.363 4.673  -0.023  -5.390 -2.811 DSN 7 OG   polymer 1 1 66  ? ? ? 
PRD_000483 N10 N10 N 0 1 N N N 2.638  -1.023 0.700  -1.555  -4.184 -1.339 THR 8 N    polymer 1 1 67  ? ? ? 
PRD_000483 C44 C44 C 0 1 N N S 3.399  -0.462 -0.380 -2.689  -3.253 -1.089 THR 8 CA   polymer 1 1 68  ? ? ? 
PRD_000483 C45 C45 C 0 1 N N N 2.534  0.068  -1.507 -2.310  -1.895 -1.620 THR 8 C    polymer 1 1 69  ? ? ? 
PRD_000483 O15 O15 O 0 1 N N N 2.929  0.024  -2.671 -1.141  -1.582 -1.707 THR 8 O    polymer 1 1 70  ? ? ? 
PRD_000483 C46 C46 C 0 1 N N R 4.322  -1.578 -0.857 -2.964  -3.171 0.414  THR 8 CB   polymer 1 1 71  ? ? ? 
PRD_000483 O16 O16 O 0 1 N N N 3.676  -2.847 -0.695 -3.125  -4.489 0.942  THR 8 OG1  polymer 1 1 72  ? ? ? 
PRD_000483 C47 C47 C 0 1 N N N 5.575  -1.564 0.039  -4.242  -2.366 0.655  THR 8 CG2  polymer 1 1 73  ? ? ? 
PRD_000483 H1  H1  H 0 1 N N N 1.100  0.673  -0.215 -3.997  -1.326 -2.567 AFC 1 H    polymer 1 1 74  ? ? ? 
PRD_000483 H2  H2  H 0 1 N N N 0.793  1.005  -3.168 -2.953  0.392  -0.486 AFC 1 HA   polymer 1 1 75  ? ? ? 
PRD_000483 H3  H3  H 0 1 N N N -1.310 0.599  -0.975 -1.439  0.425  -2.754 AFC 1 HG1  polymer 1 1 76  ? ? ? 
PRD_000483 H4  H4  H 0 1 N N N -1.705 1.319  -2.572 -2.655  1.655  -3.173 AFC 1 HG2  polymer 1 1 77  ? ? ? 
PRD_000483 H5  H5  H 0 1 N N N -0.461 2.896  -1.158 -4.528  2.075  -1.487 AFC 1 HB2  polymer 1 1 78  ? ? ? 
PRD_000483 H6  H6  H 0 1 N N N 1.261  3.114  -1.618 -4.894  0.910  -2.782 AFC 1 HB3  polymer 1 1 79  ? ? ? 
PRD_000483 H7  H7  H 0 1 N N N 0.758  3.802  -3.750 -5.676  -0.726 -1.091 AFC 1 HD1  polymer 1 1 80  ? ? ? 
PRD_000483 H8  H8  H 0 1 N N N -0.731 2.801  -3.844 -5.310  0.439  0.205  AFC 1 HD2  polymer 1 1 81  ? ? ? 
PRD_000483 H9  H9  H 0 1 N N N -0.588 5.246  -2.047 -6.924  2.043  -0.781 AFC 1 HE1  polymer 1 1 82  ? ? ? 
PRD_000483 H10 H10 H 0 1 N N N -0.946 5.398  -3.801 -7.290  0.878  -2.076 AFC 1 HE2  polymer 1 1 83  ? ? ? 
PRD_000483 H11 H11 H 0 1 N N N -2.552 3.396  -2.249 -8.072  -0.758 -0.385 AFC 1 HF1  polymer 1 1 84  ? ? ? 
PRD_000483 H12 H12 H 0 1 N N N -2.857 5.132  -1.904 -7.706  0.407  0.911  AFC 1 HF2  polymer 1 1 85  ? ? ? 
PRD_000483 H13 H13 H 0 1 N N N -2.795 4.199  -4.776 -9.320  2.011  -0.074 AFC 1 HI1  polymer 1 1 86  ? ? ? 
PRD_000483 H14 H14 H 0 1 N N N -4.232 3.820  -3.767 -9.687  0.846  -1.370 AFC 1 HI2  polymer 1 1 87  ? ? ? 
PRD_000483 H15 H15 H 0 1 N N N -4.135 6.395  -3.182 -10.469 -0.790 0.321  AFC 1 HJ1  polymer 1 1 88  ? ? ? 
PRD_000483 H16 H16 H 0 1 N N N -3.169 6.499  -4.693 -10.103 0.375  1.617  AFC 1 HJ2  polymer 1 1 89  ? ? ? 
PRD_000483 H17 H17 H 0 1 N N N -5.823 5.054  -4.719 -11.717 1.979  0.632  AFC 1 HK1  polymer 1 1 90  ? ? ? 
PRD_000483 H18 H18 H 0 1 N N N -5.795 6.850  -4.716 -12.083 0.814  -0.664 AFC 1 HK2  polymer 1 1 91  ? ? ? 
PRD_000483 H19 H19 H 0 1 N N N -3.978 5.626  -6.708 -12.865 -0.822 1.028  AFC 1 HL1  polymer 1 1 92  ? ? ? 
PRD_000483 H20 H20 H 0 1 N N N -5.710 5.219  -6.956 -12.499 0.343  2.323  AFC 1 HL2  polymer 1 1 93  ? ? ? 
PRD_000483 H21 H21 H 0 1 N N N -5.843 7.921  -6.490 -14.440 0.861  0.027  AFC 1 HM   polymer 1 1 94  ? ? ? 
PRD_000483 H22 H22 H 0 0 N N N -6.160 8.223  -8.932 -13.855 2.370  2.615  AFC 1 HN21 polymer 1 1 95  ? ? ? 
PRD_000483 H23 H23 H 0 0 N N N -5.484 6.583  -9.214 -13.372 2.886  0.981  AFC 1 HN22 polymer 1 1 96  ? ? ? 
PRD_000483 H24 H24 H 0 0 N N N -7.021 6.776  -8.304 -15.097 2.807  1.417  AFC 1 HN23 polymer 1 1 97  ? ? ? 
PRD_000483 H25 H25 H 0 0 N N N -4.082 9.081  -7.652 -15.201 -0.928 1.617  AFC 1 HN11 polymer 1 1 98  ? ? ? 
PRD_000483 H26 H26 H 0 0 N N N -3.370 8.037  -6.375 -15.008 0.228  2.957  AFC 1 HN12 polymer 1 1 99  ? ? ? 
PRD_000483 H27 H27 H 0 0 N N N -2.001 8.007  -8.428 -16.635 1.754  1.874  AFC 1 HO11 polymer 1 1 100 ? ? ? 
PRD_000483 H28 H28 H 0 0 N N N -2.702 6.387  -8.098 -16.828 0.597  0.534  AFC 1 HO12 polymer 1 1 101 ? ? ? 
PRD_000483 H29 H29 H 0 0 N N N -3.414 7.430  -9.375 -17.360 0.156  2.175  AFC 1 HO13 polymer 1 1 102 ? ? ? 
PRD_000483 H30 H30 H 0 1 N N N -0.210 -1.474 -1.015 -1.126  3.498  -2.944 ASN 2 H    polymer 1 1 103 ? ? ? 
PRD_000483 H31 H31 H 0 1 N N N -1.541 -3.536 -2.308 -0.761  5.209  -1.163 ASN 2 HA   polymer 1 1 104 ? ? ? 
PRD_000483 H32 H32 H 0 1 N N N 0.348  -4.540 -3.648 -1.587  3.510  0.549  ASN 2 HB2  polymer 1 1 105 ? ? ? 
PRD_000483 H33 H33 H 0 1 N N N -0.383 -3.112 -4.457 0.042   2.792  0.515  ASN 2 HB3  polymer 1 1 106 ? ? ? 
PRD_000483 H34 H34 H 0 0 N N N 2.608  -1.261 -4.619 -0.269  3.617  2.984  ASN 2 HD21 polymer 1 1 107 ? ? ? 
PRD_000483 H35 H35 H 0 0 N N N 0.964  -1.468 -5.122 0.316   5.164  3.279  ASN 2 HD22 polymer 1 1 108 ? ? ? 
PRD_000483 H36 H36 H 0 1 N N N 0.501  -5.357 -1.867 1.761   4.313  0.550  DTY 3 H    polymer 1 1 109 ? ? ? 
PRD_000483 H37 H37 H 0 1 N N N 2.255  -4.785 0.290  3.818   5.363  -0.752 DTY 3 HA   polymer 1 1 110 ? ? ? 
PRD_000483 H38 H38 H 0 1 N N N 2.344  -7.272 0.623  2.970   4.281  -2.864 DTY 3 HB2  polymer 1 1 111 ? ? ? 
PRD_000483 H39 H39 H 0 1 N N N 1.051  -7.456 -0.610 4.661   3.864  -2.494 DTY 3 HB3  polymer 1 1 112 ? ? ? 
PRD_000483 H40 H40 H 0 1 N N N 4.432  -5.859 -0.124 1.156   2.659  -2.176 DTY 3 HD1  polymer 1 1 113 ? ? ? 
PRD_000483 H41 H41 H 0 1 N N N 1.668  -7.653 -2.882 5.295   1.629  -2.141 DTY 3 HD2  polymer 1 1 114 ? ? ? 
PRD_000483 H42 H42 H 0 1 N N N 6.152  -5.775 -1.900 0.557   0.272  -2.148 DTY 3 HE1  polymer 1 1 115 ? ? ? 
PRD_000483 H43 H43 H 0 1 N N N 3.385  -7.553 -4.662 4.704   -0.760 -2.115 DTY 3 HE2  polymer 1 1 116 ? ? ? 
PRD_000483 H44 H44 H 0 1 N N N 5.500  -6.992 -5.217 2.176   -2.108 -2.988 DTY 3 HH   polymer 1 1 117 ? ? ? 
PRD_000483 H45 H45 H 0 1 N N N -1.161 -5.882 0.179  5.534   2.726  -1.186 DSG 4 H    polymer 1 1 118 ? ? ? 
PRD_000483 H46 H46 H 0 1 N N N -1.284 -4.530 2.841  5.431   1.933  1.695  DSG 4 HA   polymer 1 1 119 ? ? ? 
PRD_000483 H47 H47 H 0 1 N N N -3.215 -6.725 1.835  7.942   2.013  1.752  DSG 4 HB2  polymer 1 1 120 ? ? ? 
PRD_000483 H48 H48 H 0 1 N N N -2.005 -6.997 3.135  7.924   2.747  0.130  DSG 4 HB3  polymer 1 1 121 ? ? ? 
PRD_000483 H49 H49 H 0 0 N N N -3.682 -4.992 5.615  9.102   4.443  1.861  DSG 4 HD21 polymer 1 1 122 ? ? ? 
PRD_000483 H50 H50 H 0 0 N N N -2.167 -5.680 5.134  8.055   5.635  2.413  DSG 4 HD22 polymer 1 1 123 ? ? ? 
PRD_000483 H51 H51 H 0 1 N N N -2.435 -2.757 2.399  5.979   -0.344 2.063  SER 5 H    polymer 1 1 124 ? ? ? 
PRD_000483 H52 H52 H 0 1 N N N -3.998 -2.402 -0.072 6.229   -1.782 -0.532 SER 5 HA   polymer 1 1 125 ? ? ? 
PRD_000483 H53 H53 H 0 1 N N N -5.248 -2.234 2.741  7.977   -2.237 1.930  SER 5 HB2  polymer 1 1 126 ? ? ? 
PRD_000483 H54 H54 H 0 1 N N N -6.035 -1.761 1.197  7.932   -3.309 0.510  SER 5 HB3  polymer 1 1 127 ? ? ? 
PRD_000483 H55 H55 H 0 1 N N N -5.399 -4.344 2.163  9.663   -1.672 0.335  SER 5 HG   polymer 1 1 128 ? ? ? 
PRD_000483 H56 H56 H 0 1 N N N -3.667 -1.110 3.321  5.087   -3.866 -0.546 GLU 6 H    polymer 1 1 129 ? ? ? 
PRD_000483 H57 H57 H 0 1 N N N -1.843 0.958  2.201  4.390   -5.561 1.385  GLU 6 HA   polymer 1 1 130 ? ? ? 
PRD_000483 H58 H58 H 0 1 N N N -1.470 1.549  4.641  2.514   -4.545 2.728  GLU 6 HB2  polymer 1 1 131 ? ? ? 
PRD_000483 H59 H59 H 0 1 N N N -3.133 1.867  4.042  4.089   -3.773 3.029  GLU 6 HB3  polymer 1 1 132 ? ? ? 
PRD_000483 H60 H60 H 0 1 N N N -3.967 -0.145 5.185  3.488   -2.008 1.341  GLU 6 HG2  polymer 1 1 133 ? ? ? 
PRD_000483 H61 H61 H 0 1 N N N -2.302 -0.563 5.716  1.874   -2.746 1.200  GLU 6 HG3  polymer 1 1 134 ? ? ? 
PRD_000483 H62 H62 H 0 1 N N N -2.658 1.555  8.394  1.447   -0.155 3.760  GLU 6 HE2  polymer 1 1 135 ? ? ? 
PRD_000483 H63 H63 H 0 1 N N N 0.470  0.691  3.079  1.266   -4.733 1.459  DSN 7 H    polymer 1 1 136 ? ? ? 
PRD_000483 H64 H64 H 0 1 N N N 0.924  -2.141 2.308  0.122   -6.345 -0.275 DSN 7 HA   polymer 1 1 137 ? ? ? 
PRD_000483 H65 H65 H 0 1 N N N 1.766  -2.252 4.576  1.440   -4.188 -1.985 DSN 7 HB2  polymer 1 1 138 ? ? ? 
PRD_000483 H66 H66 H 0 1 N N N 3.190  -1.964 3.520  1.801   -5.931 -2.005 DSN 7 HB3  polymer 1 1 139 ? ? ? 
PRD_000483 H67 H67 H 0 1 N N N 3.167  -0.603 5.388  0.266   -5.319 -3.731 DSN 7 HG   polymer 1 1 140 ? ? ? 
PRD_000483 H68 H68 H 0 1 N N N 2.615  -2.022 0.744  -1.420  -4.622 -2.193 THR 8 H    polymer 1 1 141 ? ? ? 
PRD_000483 H69 H69 H 0 1 N N N 4.021  0.363  -0.002 -3.578  -3.613 -1.607 THR 8 HA   polymer 1 1 142 ? ? ? 
PRD_000483 H70 H70 H 0 1 N N N 4.611  -1.406 -1.904 -2.127  -2.681 0.910  THR 8 HB   polymer 1 1 143 ? ? ? 
PRD_000483 H71 H71 H 0 1 N N N 3.209  -3.069 -1.492 -2.351  -5.057 0.824  THR 8 HG1  polymer 1 1 144 ? ? ? 
PRD_000483 H72 H72 H 0 0 N N N 6.264  -2.360 -0.280 -5.080  -2.857 0.159  THR 8 HG21 polymer 1 1 145 ? ? ? 
PRD_000483 H73 H73 H 0 0 N N N 6.077  -0.589 -0.048 -4.438  -2.307 1.726  THR 8 HG22 polymer 1 1 146 ? ? ? 
PRD_000483 H74 H74 H 0 0 N N N 5.279  -1.733 1.085  -4.120  -1.360 0.253  THR 8 HG23 polymer 1 1 147 ? ? ? 
# 
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_000483 N1  H1  SING N N 1   
PRD_000483 N1  C1  SING N N 2   
PRD_000483 C1  H2  SING N N 3   
PRD_000483 C1  C15 SING N N 4   
PRD_000483 C1  C2  SING N N 5   
PRD_000483 C2  H5  SING N N 6   
PRD_000483 C2  H6  SING N N 7   
PRD_000483 C2  C4  SING N N 8   
PRD_000483 C3  C15 SING N N 9   
PRD_000483 C3  O1  DOUB N N 10  
PRD_000483 C4  H7  SING N N 11  
PRD_000483 C4  H8  SING N N 12  
PRD_000483 C4  C5  SING N N 13  
PRD_000483 C5  H9  SING N N 14  
PRD_000483 C5  H10 SING N N 15  
PRD_000483 C5  C6  SING N N 16  
PRD_000483 C6  H11 SING N N 17  
PRD_000483 C6  H12 SING N N 18  
PRD_000483 C6  C7  SING N N 19  
PRD_000483 C7  H13 SING N N 20  
PRD_000483 C7  H14 SING N N 21  
PRD_000483 C7  C8  SING N N 22  
PRD_000483 C8  H15 SING N N 23  
PRD_000483 C8  H16 SING N N 24  
PRD_000483 C8  C9  SING N N 25  
PRD_000483 C9  H17 SING N N 26  
PRD_000483 C9  H18 SING N N 27  
PRD_000483 C9  C10 SING N N 28  
PRD_000483 C10 H19 SING N N 29  
PRD_000483 C10 H20 SING N N 30  
PRD_000483 C10 C11 SING N N 31  
PRD_000483 C11 H21 SING N N 32  
PRD_000483 C11 C12 SING N N 33  
PRD_000483 C11 C13 SING N N 34  
PRD_000483 C12 H22 SING N N 35  
PRD_000483 C12 H23 SING N N 36  
PRD_000483 C12 H24 SING N N 37  
PRD_000483 C13 H25 SING N N 38  
PRD_000483 C13 H26 SING N N 39  
PRD_000483 C13 C14 SING N N 40  
PRD_000483 C14 H27 SING N N 41  
PRD_000483 C14 H28 SING N N 42  
PRD_000483 C14 H29 SING N N 43  
PRD_000483 C15 H3  SING N N 44  
PRD_000483 C15 H4  SING N N 45  
PRD_000483 N2  C16 SING N N 46  
PRD_000483 N2  H30 SING N N 47  
PRD_000483 C16 C17 SING N N 48  
PRD_000483 C16 C18 SING N N 49  
PRD_000483 C16 H31 SING N N 50  
PRD_000483 C17 O2  DOUB N N 51  
PRD_000483 C18 C19 SING N N 52  
PRD_000483 C18 H32 SING N N 53  
PRD_000483 C18 H33 SING N N 54  
PRD_000483 C19 O3  DOUB N N 55  
PRD_000483 C19 N3  SING N N 56  
PRD_000483 N3  H34 SING N N 57  
PRD_000483 N3  H35 SING N N 58  
PRD_000483 N4  C20 SING N N 59  
PRD_000483 N4  H36 SING N N 60  
PRD_000483 C20 C21 SING N N 61  
PRD_000483 C20 C22 SING N N 62  
PRD_000483 C20 H37 SING N N 63  
PRD_000483 C21 O4  DOUB N N 64  
PRD_000483 C22 C23 SING N N 65  
PRD_000483 C22 H38 SING N N 66  
PRD_000483 C22 H39 SING N N 67  
PRD_000483 C23 C24 DOUB Y N 68  
PRD_000483 C23 C25 SING Y N 69  
PRD_000483 C24 C26 SING Y N 70  
PRD_000483 C24 H40 SING N N 71  
PRD_000483 C25 C27 DOUB Y N 72  
PRD_000483 C25 H41 SING N N 73  
PRD_000483 C26 C28 DOUB Y N 74  
PRD_000483 C26 H42 SING N N 75  
PRD_000483 C27 C28 SING Y N 76  
PRD_000483 C27 H43 SING N N 77  
PRD_000483 C28 O5  SING N N 78  
PRD_000483 O5  H44 SING N N 79  
PRD_000483 N5  C29 SING N N 80  
PRD_000483 N5  H45 SING N N 81  
PRD_000483 C29 C30 SING N N 82  
PRD_000483 C29 C31 SING N N 83  
PRD_000483 C29 H46 SING N N 84  
PRD_000483 C30 O6  DOUB N N 85  
PRD_000483 C31 C32 SING N N 86  
PRD_000483 C31 H47 SING N N 87  
PRD_000483 C31 H48 SING N N 88  
PRD_000483 C32 O7  DOUB N N 89  
PRD_000483 C32 N6  SING N N 90  
PRD_000483 N6  H49 SING N N 91  
PRD_000483 N6  H50 SING N N 92  
PRD_000483 N7  C33 SING N N 93  
PRD_000483 N7  H51 SING N N 94  
PRD_000483 C33 C34 SING N N 95  
PRD_000483 C33 C35 SING N N 96  
PRD_000483 C33 H52 SING N N 97  
PRD_000483 C34 O8  DOUB N N 98  
PRD_000483 C35 O9  SING N N 99  
PRD_000483 C35 H53 SING N N 100 
PRD_000483 C35 H54 SING N N 101 
PRD_000483 O9  H55 SING N N 102 
PRD_000483 N8  C36 SING N N 103 
PRD_000483 N8  H56 SING N N 104 
PRD_000483 C36 C37 SING N N 105 
PRD_000483 C36 C38 SING N N 106 
PRD_000483 C36 H57 SING N N 107 
PRD_000483 C37 O10 DOUB N N 108 
PRD_000483 C38 C39 SING N N 109 
PRD_000483 C38 H58 SING N N 110 
PRD_000483 C38 H59 SING N N 111 
PRD_000483 C39 C40 SING N N 112 
PRD_000483 C39 H60 SING N N 113 
PRD_000483 C39 H61 SING N N 114 
PRD_000483 C40 O11 DOUB N N 115 
PRD_000483 C40 O12 SING N N 116 
PRD_000483 O12 H62 SING N N 117 
PRD_000483 N9  C41 SING N N 118 
PRD_000483 N9  H63 SING N N 119 
PRD_000483 C41 C42 SING N N 120 
PRD_000483 C41 C43 SING N N 121 
PRD_000483 C41 H64 SING N N 122 
PRD_000483 C42 O13 DOUB N N 123 
PRD_000483 C43 O14 SING N N 124 
PRD_000483 C43 H65 SING N N 125 
PRD_000483 C43 H66 SING N N 126 
PRD_000483 O14 H67 SING N N 127 
PRD_000483 N10 C44 SING N N 128 
PRD_000483 N10 H68 SING N N 129 
PRD_000483 C44 C45 SING N N 130 
PRD_000483 C44 C46 SING N N 131 
PRD_000483 C44 H69 SING N N 132 
PRD_000483 C45 O15 DOUB N N 133 
PRD_000483 C46 O16 SING N N 134 
PRD_000483 C46 C47 SING N N 135 
PRD_000483 C46 H70 SING N N 136 
PRD_000483 O16 H71 SING N N 137 
PRD_000483 C47 H72 SING N N 138 
PRD_000483 C47 H73 SING N N 139 
PRD_000483 C47 H74 SING N N 140 
PRD_000483 N1  C45 SING N N 141 
PRD_000483 C3  N2  SING N N 142 
PRD_000483 C17 N4  SING N N 143 
PRD_000483 C21 N5  SING N N 144 
PRD_000483 C30 N7  SING N N 145 
PRD_000483 C37 N9  SING N N 146 
PRD_000483 C42 N10 SING N N 147 
PRD_000483 C34 N8  SING N N 148 
# 
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_000483 SMILES           ACDLabs              12.01 "O=C(O)CCC1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)Cc2ccc(O)cc2)CC(=O)N)CCCCCCCCC(C)CC)C(O)C)CO"                                                                                                                                                                                                                                                                                                                     
PRD_000483 InChI            InChI                1.03  "InChI=1S/C47H74N10O16/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t25-,26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1" 
PRD_000483 InChIKey         InChI                1.03  NQVXMDQIMLSRNG-XKRGSJKJSA-N                                                                                                                                                                                                                                                                                                                                                                                                                              
PRD_000483 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H](C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1"                                                                                                                                                                                                                                                                      
PRD_000483 SMILES           CACTVS               3.370 "CC[CH](C)CCCCCCCC[CH]1CC(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CO)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O)C(=O)N1"                                                                                                                                                                                                                                                                                       
PRD_000483 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](C)CCCCCCCC[C@@H]1CC(=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)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)N"                                                                                                                                                                                                                                                                       
PRD_000483 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CCC(=O)O)CO)CC(=O)N)Cc2ccc(cc2)O)CC(=O)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_000483 "SYSTEMATIC NAME" ACDLabs              12.01 "3-{(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-18-(4-hydroxybenzyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-25-[(9R)-9-methylundecyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl}propanoic acid"                                  
PRD_000483 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-azanyl-2-oxidanylidene-ethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-[(9R)-9-methylundecyl]-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid" 
# 
