data_PRDCC_001129
# 
_chem_comp.id                                    PRD_001129 
_chem_comp.name                                  "Microcin C7 analog" 
_chem_comp.formula                               "C28 H51 N12 O11 S" 
_chem_comp.formula_weight                        763.843 
_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_001129 N1  N1  N 0 1 N N N 3.872  -13.326 -10.109 10.231  -0.294 -1.739 MET 1 N    polymer 1 1 1   ? ? ? 
PRD_001129 C1  C1  C 0 1 N N S 2.433  -13.091 -10.425 8.948   -0.993 -1.591 MET 1 CA   polymer 1 1 2   ? ? ? 
PRD_001129 C2  C2  C 0 1 N N N 1.726  -14.264 -11.117 8.073   -0.237 -0.624 MET 1 C    polymer 1 1 3   ? ? ? 
PRD_001129 O1  O1  O 0 1 N N N 0.503  -14.230 -11.288 8.568   0.549  0.155  MET 1 O    polymer 1 1 4   ? ? ? 
PRD_001129 C3  C3  C 0 1 N N N 2.294  -11.852 -11.299 9.195   -2.406 -1.058 MET 1 CB   polymer 1 1 5   ? ? ? 
PRD_001129 C4  C4  C 0 1 N N N 2.407  -10.542 -10.560 9.979   -3.212 -2.096 MET 1 CG   polymer 1 1 6   ? ? ? 
PRD_001129 S1  S1  S 0 1 N N N 1.558  -9.263  -11.498 10.272  -4.887 -1.464 MET 1 SD   polymer 1 1 7   ? ? ? 
PRD_001129 C5  C5  C 0 1 N N N -0.130 -9.532  -10.956 11.196  -5.676 -2.811 MET 1 CE   polymer 1 1 8   ? ? ? 
PRD_001129 N2  N2  N 0 1 N N N 2.481  -15.286 -11.520 6.740   -0.435 -0.626 ARG 2 N    polymer 1 1 9   ? ? ? 
PRD_001129 C6  C6  C 0 1 N N S 1.919  -16.409 -12.281 5.889   0.299  0.314  ARG 2 CA   polymer 1 1 10  ? ? ? 
PRD_001129 C7  C7  C 0 1 N N N 2.078  -17.773 -11.605 4.623   -0.480 0.560  ARG 2 C    polymer 1 1 11  ? ? ? 
PRD_001129 O2  O2  O 0 1 N N N 1.228  -18.643 -11.772 4.449   -1.545 0.005  ARG 2 O    polymer 1 1 12  ? ? ? 
PRD_001129 C8  C8  C 0 1 N N N 2.538  -16.463 -13.683 5.539   1.666  -0.277 ARG 2 CB   polymer 1 1 13  ? ? ? 
PRD_001129 C9  C9  C 0 1 N N N 2.108  -15.342 -14.620 6.812   2.505  -0.411 ARG 2 CG   polymer 1 1 14  ? ? ? 
PRD_001129 C10 C10 C 0 1 N N N 3.331  -14.697 -15.250 6.462   3.872  -1.002 ARG 2 CD   polymer 1 1 15  ? ? ? 
PRD_001129 N3  N3  N 0 1 N N N 3.728  -15.310 -16.514 7.681   4.675  -1.130 ARG 2 NE   polymer 1 1 16  ? ? ? 
PRD_001129 C11 C11 C 0 1 N N N 4.963  -15.280 -17.014 7.614   5.943  -1.638 ARG 2 CZ   polymer 1 1 17  ? ? ? 
PRD_001129 N4  N4  N 0 1 N N N 5.952  -14.701 -16.339 6.440   6.448  -2.016 ARG 2 NH1  polymer 1 1 18  ? ? ? 
PRD_001129 N5  N5  N 1 1 N N N 5.216  -15.849 -18.188 8.722   6.673  -1.755 ARG 2 NH2  polymer 1 1 19  ? ? ? 
PRD_001129 N6  N6  N 0 1 N N N 3.170  -17.951 -10.858 3.685   0.005  1.397  THR 3 N    polymer 1 1 20  ? ? ? 
PRD_001129 C12 C12 C 0 1 N N S 3.560  -19.255 -10.279 2.454   -0.753 1.637  THR 3 CA   polymer 1 1 21  ? ? ? 
PRD_001129 C13 C13 C 0 1 N N N 2.686  -19.635 -9.077  1.358   0.190  2.061  THR 3 C    polymer 1 1 22  ? ? ? 
PRD_001129 O3  O3  O 0 1 N N N 3.068  -19.419 -7.922  1.637   1.290  2.490  THR 3 O    polymer 1 1 23  ? ? ? 
PRD_001129 C14 C14 C 0 1 N N R 5.072  -19.271 -9.869  2.697   -1.783 2.742  THR 3 CB   polymer 1 1 24  ? ? ? 
PRD_001129 O4  O4  O 0 1 N N N 5.864  -18.611 -10.868 3.102   -1.113 3.937  THR 3 OG1  polymer 1 1 25  ? ? ? 
PRD_001129 C15 C15 C 0 1 N N N 5.577  -20.697 -9.690  3.796   -2.753 2.302  THR 3 CG2  polymer 1 1 26  ? ? ? 
PRD_001129 N7  N7  N 0 1 N N N 1.513  -20.199 -9.355  0.068   -0.188 1.963  GLY 4 N    polymer 1 1 27  ? ? ? 
PRD_001129 C16 C16 C 0 1 N N N 0.513  -20.449 -8.317  -1.000  0.765  2.272  GLY 4 CA   polymer 1 1 28  ? ? ? 
PRD_001129 C17 C17 C 0 1 N N N -0.227 -19.179 -7.930  -2.339  0.097  2.086  GLY 4 C    polymer 1 1 29  ? ? ? 
PRD_001129 O5  O5  O 0 1 N N N -0.173 -18.163 -8.637  -2.394  -1.061 1.731  GLY 4 O    polymer 1 1 30  ? ? ? 
PRD_001129 N8  N8  N 0 1 N N N -0.920 -19.240 -6.798  -3.474  0.788  2.315  ASN 5 N    polymer 1 1 31  ? ? ? 
PRD_001129 C18 C18 C 0 1 N N S -1.666 -18.098 -6.283  -4.771  0.112  2.234  ASN 5 CA   polymer 1 1 32  ? ? ? 
PRD_001129 C19 C19 C 0 1 N N N -0.791 -17.164 -5.437  -5.261  0.135  0.809  ASN 5 C    polymer 1 1 33  ? ? ? 
PRD_001129 O6  O6  O 0 1 N N N 0.421  -17.370 -5.328  -4.593  0.665  -0.054 ASN 5 O    polymer 1 1 34  ? ? ? 
PRD_001129 C20 C20 C 0 1 N N N -2.893 -18.587 -5.504  -5.778  0.832  3.132  ASN 5 CB   polymer 1 1 35  ? ? ? 
PRD_001129 C21 C21 C 0 1 N N N -3.853 -19.397 -6.372  -5.337  0.724  4.569  ASN 5 CG   polymer 1 1 36  ? ? ? 
PRD_001129 O7  O7  O 0 1 N N N -4.071 -19.081 -7.544  -4.285  0.186  4.842  ASN 5 OD1  polymer 1 1 37  ? ? ? 
PRD_001129 N9  N9  N 0 1 N N N -4.445 -20.435 -5.789  -6.112  1.224  5.551  ASN 5 ND2  polymer 1 1 38  ? ? ? 
PRD_001129 N10 N10 N 0 1 N N N -1.401 -16.125 -4.868  -6.443  -0.432 0.494  ALA 6 N    polymer 1 1 39  ? ? ? 
PRD_001129 C22 C22 C 0 1 N N S -0.685 -15.206 -3.985  -6.919  -0.409 -0.891 ALA 6 CA   polymer 1 1 40  ? ? ? 
PRD_001129 C23 C23 C 0 1 N N N -0.619 -15.745 -2.554  -8.422  -0.517 -0.907 ALA 6 C    polymer 1 1 41  ? ? ? 
PRD_001129 O8  O8  O 0 1 N N N -1.531 -16.431 -2.080  -9.035  -0.604 0.136  ALA 6 O    polymer 1 1 42  ? ? ? 
PRD_001129 C24 C24 C 0 1 N N N -1.316 -13.802 -4.017  -6.315  -1.587 -1.658 ALA 6 CB   polymer 1 1 43  ? ? ? 
PRD_001129 C25 C25 C 0 1 N N N 0.421  -14.716 0.461   -10.947 -2.072 -2.035 XSN 7 C    polymer 1 1 44  ? ? ? 
PRD_001129 N11 N11 N 0 1 N N N 0.471  -15.419 -1.873  -9.086  -0.516 -2.080 XSN 7 N    polymer 1 1 45  ? ? ? 
PRD_001129 O9  O9  O 0 1 N N N 0.064  -13.622 0.021   -10.096 -2.934 -1.985 XSN 7 O    polymer 1 1 46  ? ? ? 
PRD_001129 C26 C26 C 0 1 N N S 0.684  -15.856 -0.504  -10.547 -0.621 -2.095 XSN 7 CA   polymer 1 1 47  ? ? ? 
PRD_001129 C27 C27 C 0 1 N N N 2.102  -16.394 -0.351  -11.090 0.005  -3.382 XSN 7 CB   polymer 1 1 48  ? ? ? 
PRD_001129 C28 C28 C 0 1 N N N 2.389  -17.516 -1.324  -10.796 1.483  -3.384 XSN 7 CG   polymer 1 1 49  ? ? ? 
PRD_001129 O10 O10 O 0 1 N N N 1.977  -18.664 -1.039  -11.183 2.243  -4.421 XSN 7 OD1  polymer 1 1 50  ? ? ? 
PRD_001129 O11 O11 O 0 1 N N N 3.002  -17.244 -2.381  -10.213 1.985  -2.452 XSN 7 OD2  polymer 1 1 51  ? ? ? 
PRD_001129 N12 N12 N 0 1 N N N 0.579  -14.945 1.767   -12.251 -2.412 -2.038 XSN 7 N1   polymer 1 1 52  ? ? ? 
PRD_001129 H1  H1  H 0 1 N N N 4.252  -12.516 -9.662  10.710  -0.226 -0.854 MET 1 H    polymer 1 1 53  ? ? ? 
PRD_001129 H2  H2  H 0 1 N Y N 3.955  -14.113 -9.498  10.811  -0.745 -2.431 MET 1 H2   polymer 1 1 54  ? ? ? 
PRD_001129 H3  H3  H 0 1 N N N 1.904  -12.895 -9.481  8.452   -1.052 -2.560 MET 1 HA   polymer 1 1 55  ? ? ? 
PRD_001129 H4  H4  H 0 1 N N N 3.083  -11.883 -12.064 9.769   -2.349 -0.133 MET 1 HB2  polymer 1 1 56  ? ? ? 
PRD_001129 H5  H5  H 0 1 N N N 1.309  -11.886 -11.787 8.240   -2.893 -0.864 MET 1 HB3  polymer 1 1 57  ? ? ? 
PRD_001129 H6  H6  H 0 1 N N N 1.945  -10.638 -9.566  9.405   -3.269 -3.021 MET 1 HG2  polymer 1 1 58  ? ? ? 
PRD_001129 H7  H7  H 0 1 N N N 3.468  -10.273 -10.447 10.934  -2.725 -2.290 MET 1 HG3  polymer 1 1 59  ? ? ? 
PRD_001129 H8  H8  H 0 1 N N N -0.795 -8.809  -11.452 10.592  -5.670 -3.718 MET 1 HE1  polymer 1 1 60  ? ? ? 
PRD_001129 H9  H9  H 0 1 N N N -0.440 -10.554 -11.217 12.121  -5.126 -2.987 MET 1 HE2  polymer 1 1 61  ? ? ? 
PRD_001129 H10 H10 H 0 1 N N N -0.191 -9.398  -9.866  11.431  -6.704 -2.537 MET 1 HE3  polymer 1 1 62  ? ? ? 
PRD_001129 H11 H11 H 0 1 N N N 3.456  -15.288 -11.298 6.343   -1.064 -1.250 ARG 2 H    polymer 1 1 63  ? ? ? 
PRD_001129 H12 H12 H 0 1 N N N 0.841  -16.230 -12.407 6.421   0.435  1.255  ARG 2 HA   polymer 1 1 64  ? ? ? 
PRD_001129 H13 H13 H 0 1 N N N 3.632  -16.417 -13.575 5.087   1.533  -1.260 ARG 2 HB2  polymer 1 1 65  ? ? ? 
PRD_001129 H14 H14 H 0 1 N N N 2.255  -17.421 -14.144 4.835   2.177  0.381  ARG 2 HB3  polymer 1 1 66  ? ? ? 
PRD_001129 H15 H15 H 0 1 N N N 1.465  -15.755 -15.411 7.264   2.639  0.572  ARG 2 HG2  polymer 1 1 67  ? ? ? 
PRD_001129 H16 H16 H 0 1 N N N 1.549  -14.585 -14.051 7.515   1.995  -1.069 ARG 2 HG3  polymer 1 1 68  ? ? ? 
PRD_001129 H17 H17 H 0 1 N N N 3.109  -13.635 -15.433 6.009   3.739  -1.984 ARG 2 HD2  polymer 1 1 69  ? ? ? 
PRD_001129 H18 H18 H 0 1 N N N 4.171  -14.780 -14.544 5.758   4.383  -0.344 ARG 2 HD3  polymer 1 1 70  ? ? ? 
PRD_001129 H19 H19 H 0 1 N N N 3.024  -15.786 -17.042 8.535   4.307  -0.855 ARG 2 HE   polymer 1 1 71  ? ? ? 
PRD_001129 H20 H20 H 0 0 N N N 6.878  -14.696 -16.716 5.634   5.917  -1.931 ARG 2 HH11 polymer 1 1 72  ? ? ? 
PRD_001129 H21 H21 H 0 0 N N N 5.769  -14.271 -15.455 6.393   7.348  -2.377 ARG 2 HH12 polymer 1 1 73  ? ? ? 
PRD_001129 H22 H22 H 0 0 N N N 6.145  -15.840 -18.558 9.576   6.306  -1.480 ARG 2 HH21 polymer 1 1 74  ? ? ? 
PRD_001129 H23 H23 H 0 0 N N N 4.477  -16.286 -18.701 8.674   7.573  -2.116 ARG 2 HH22 polymer 1 1 75  ? ? ? 
PRD_001129 H24 H24 H 0 1 N N N 3.756  -17.160 -10.680 3.824   0.856  1.841  THR 3 H    polymer 1 1 76  ? ? ? 
PRD_001129 H25 H25 H 0 1 N N N 3.423  -20.029 -11.048 2.159   -1.265 0.721  THR 3 HA   polymer 1 1 77  ? ? ? 
PRD_001129 H26 H26 H 0 1 N N N 5.170  -18.742 -8.909  1.777   -2.337 2.930  THR 3 HB   polymer 1 1 78  ? ? ? 
PRD_001129 H27 H27 H 0 1 N N N 6.778  -18.627 -10.609 2.453   -0.481 4.273  THR 3 HG1  polymer 1 1 79  ? ? ? 
PRD_001129 H28 H28 H 0 0 N N N 6.639  -20.677 -9.403  4.743   -2.219 2.229  THR 3 HG21 polymer 1 1 80  ? ? ? 
PRD_001129 H29 H29 H 0 0 N N N 4.994  -21.196 -8.902  3.886   -3.555 3.035  THR 3 HG22 polymer 1 1 81  ? ? ? 
PRD_001129 H30 H30 H 0 0 N N N 5.463  -21.248 -10.635 3.540   -3.175 1.331  THR 3 HG23 polymer 1 1 82  ? ? ? 
PRD_001129 H31 H31 H 0 1 N N N 1.310  -20.459 -10.299 -0.153  -1.092 1.689  GLY 4 H    polymer 1 1 83  ? ? ? 
PRD_001129 H32 H32 H 0 1 N N N -0.214 -21.184 -8.692  -0.901  1.100  3.305  GLY 4 HA2  polymer 1 1 84  ? ? ? 
PRD_001129 H33 H33 H 0 1 N N N 1.017  -20.853 -7.427  -0.926  1.623  1.603  GLY 4 HA3  polymer 1 1 85  ? ? ? 
PRD_001129 H34 H34 H 0 1 N N N -0.930 -20.097 -6.283  -3.431  1.732  2.533  ASN 5 H    polymer 1 1 86  ? ? ? 
PRD_001129 H35 H35 H 0 1 N N N -2.034 -17.514 -7.139  -4.663  -0.922 2.564  ASN 5 HA   polymer 1 1 87  ? ? ? 
PRD_001129 H36 H36 H 0 1 N N N -2.553 -19.219 -4.670  -5.833  1.882  2.847  ASN 5 HB2  polymer 1 1 88  ? ? ? 
PRD_001129 H37 H37 H 0 1 N N N -3.429 -17.713 -5.106  -6.760  0.373  3.018  ASN 5 HB3  polymer 1 1 89  ? ? ? 
PRD_001129 H38 H38 H 0 0 N N N -5.095 -20.994 -6.304  -6.954  1.655  5.334  ASN 5 HD21 polymer 1 1 90  ? ? ? 
PRD_001129 H39 H39 H 0 0 N N N -4.240 -20.657 -4.836  -5.828  1.155  6.476  ASN 5 HD22 polymer 1 1 91  ? ? ? 
PRD_001129 H40 H40 H 0 1 N N N -2.372 -15.970 -5.049  -6.977  -0.855 1.184  ALA 6 H    polymer 1 1 92  ? ? ? 
PRD_001129 H41 H41 H 0 1 N N N 0.348  -15.110 -4.350  -6.617  0.526  -1.364 ALA 6 HA   polymer 1 1 93  ? ? ? 
PRD_001129 H42 H42 H 0 1 N N N -0.758 -13.133 -3.345  -6.670  -1.570 -2.689 ALA 6 HB1  polymer 1 1 94  ? ? ? 
PRD_001129 H43 H43 H 0 1 N N N -1.278 -13.406 -5.043  -5.228  -1.509 -1.647 ALA 6 HB2  polymer 1 1 95  ? ? ? 
PRD_001129 H44 H44 H 0 1 N N N -2.363 -13.863 -3.687  -6.618  -2.521 -1.186 ALA 6 HB3  polymer 1 1 96  ? ? ? 
PRD_001129 H45 H45 H 0 1 N N N 1.168  -14.855 -2.315  -8.596  -0.446 -2.914 XSN 7 HN   polymer 1 1 97  ? ? ? 
PRD_001129 H46 H46 H 0 1 N N N -0.018 -16.671 -0.274  -10.958 -0.095 -1.234 XSN 7 HA   polymer 1 1 98  ? ? ? 
PRD_001129 H47 H47 H 0 1 N N N 2.814  -15.575 -0.532  -10.612 -0.461 -4.243 XSN 7 HB   polymer 1 1 99  ? ? ? 
PRD_001129 H48 H48 H 0 1 N N N 2.230  -16.771 0.674   -12.167 -0.151 -3.435 XSN 7 HBA  polymer 1 1 100 ? ? ? 
PRD_001129 H49 H49 H 0 0 N N N 2.204  -19.265 -1.739  -10.972 3.186  -4.377 XSN 7 HOD1 polymer 1 1 101 ? ? ? 
PRD_001129 H50 H50 H 0 1 N N N 0.406  -14.214 2.427   -12.509 -3.347 -1.999 XSN 7 HN1  polymer 1 1 102 ? ? ? 
PRD_001129 H51 H51 H 0 0 N N N 0.870  -15.847 2.085   -12.932 -1.723 -2.078 XSN 7 HN1A polymer 1 1 103 ? ? ? 
# 
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_001129 N1  C1  SING N N 1   
PRD_001129 N1  H1  SING N N 2   
PRD_001129 N1  H2  SING N N 3   
PRD_001129 C1  C2  SING N N 4   
PRD_001129 C1  C3  SING N N 5   
PRD_001129 C1  H3  SING N N 6   
PRD_001129 C2  O1  DOUB N N 7   
PRD_001129 C3  C4  SING N N 8   
PRD_001129 C3  H4  SING N N 9   
PRD_001129 C3  H5  SING N N 10  
PRD_001129 C4  S1  SING N N 11  
PRD_001129 C4  H6  SING N N 12  
PRD_001129 C4  H7  SING N N 13  
PRD_001129 S1  C5  SING N N 14  
PRD_001129 C5  H8  SING N N 15  
PRD_001129 C5  H9  SING N N 16  
PRD_001129 C5  H10 SING N N 17  
PRD_001129 N2  C6  SING N N 18  
PRD_001129 N2  H11 SING N N 19  
PRD_001129 C6  C7  SING N N 20  
PRD_001129 C6  C8  SING N N 21  
PRD_001129 C6  H12 SING N N 22  
PRD_001129 C7  O2  DOUB N N 23  
PRD_001129 C8  C9  SING N N 24  
PRD_001129 C8  H13 SING N N 25  
PRD_001129 C8  H14 SING N N 26  
PRD_001129 C9  C10 SING N N 27  
PRD_001129 C9  H15 SING N N 28  
PRD_001129 C9  H16 SING N N 29  
PRD_001129 C10 N3  SING N N 30  
PRD_001129 C10 H17 SING N N 31  
PRD_001129 C10 H18 SING N N 32  
PRD_001129 N3  C11 SING N N 33  
PRD_001129 N3  H19 SING N N 34  
PRD_001129 C11 N4  SING N N 35  
PRD_001129 C11 N5  DOUB N N 36  
PRD_001129 N4  H20 SING N N 37  
PRD_001129 N4  H21 SING N N 38  
PRD_001129 N5  H22 SING N N 39  
PRD_001129 N5  H23 SING N N 40  
PRD_001129 N6  C12 SING N N 41  
PRD_001129 N6  H24 SING N N 42  
PRD_001129 C12 C13 SING N N 43  
PRD_001129 C12 C14 SING N N 44  
PRD_001129 C12 H25 SING N N 45  
PRD_001129 C13 O3  DOUB N N 46  
PRD_001129 C14 O4  SING N N 47  
PRD_001129 C14 C15 SING N N 48  
PRD_001129 C14 H26 SING N N 49  
PRD_001129 O4  H27 SING N N 50  
PRD_001129 C15 H28 SING N N 51  
PRD_001129 C15 H29 SING N N 52  
PRD_001129 C15 H30 SING N N 53  
PRD_001129 N7  C16 SING N N 54  
PRD_001129 N7  H31 SING N N 55  
PRD_001129 C16 C17 SING N N 56  
PRD_001129 C16 H32 SING N N 57  
PRD_001129 C16 H33 SING N N 58  
PRD_001129 C17 O5  DOUB N N 59  
PRD_001129 N8  C18 SING N N 60  
PRD_001129 N8  H34 SING N N 61  
PRD_001129 C18 C19 SING N N 62  
PRD_001129 C18 C20 SING N N 63  
PRD_001129 C18 H35 SING N N 64  
PRD_001129 C19 O6  DOUB N N 65  
PRD_001129 C20 C21 SING N N 66  
PRD_001129 C20 H36 SING N N 67  
PRD_001129 C20 H37 SING N N 68  
PRD_001129 C21 O7  DOUB N N 69  
PRD_001129 C21 N9  SING N N 70  
PRD_001129 N9  H38 SING N N 71  
PRD_001129 N9  H39 SING N N 72  
PRD_001129 N10 C22 SING N N 73  
PRD_001129 N10 H40 SING N N 74  
PRD_001129 C22 C23 SING N N 75  
PRD_001129 C22 C24 SING N N 76  
PRD_001129 C22 H41 SING N N 77  
PRD_001129 C23 O8  DOUB N N 78  
PRD_001129 C24 H42 SING N N 79  
PRD_001129 C24 H43 SING N N 80  
PRD_001129 C24 H44 SING N N 81  
PRD_001129 C26 C25 SING N N 82  
PRD_001129 O9  C25 DOUB N N 83  
PRD_001129 C25 N12 SING N N 84  
PRD_001129 N11 C26 SING N N 85  
PRD_001129 N11 H45 SING N N 86  
PRD_001129 C26 C27 SING N N 87  
PRD_001129 C26 H46 SING N N 88  
PRD_001129 C28 C27 SING N N 89  
PRD_001129 C27 H47 SING N N 90  
PRD_001129 C27 H48 SING N N 91  
PRD_001129 O11 C28 DOUB N N 92  
PRD_001129 C28 O10 SING N N 93  
PRD_001129 O10 H49 SING N N 94  
PRD_001129 N12 H50 SING N N 95  
PRD_001129 N12 H51 SING N N 96  
PRD_001129 C2  N2  SING N N 97  
PRD_001129 C7  N6  SING N N 98  
PRD_001129 C13 N7  SING N N 99  
PRD_001129 C17 N8  SING N N 100 
PRD_001129 C19 N10 SING N N 101 
PRD_001129 C23 N11 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_001129 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)C)CC(=O)N)C(O)C)CCCNC(=[NH2+])\N)C(N)CCSC"                                                                                                                                                                                                                                           
PRD_001129 InChI            InChI                1.03  "InChI=1S/C28H50N12O11S/c1-12(23(47)39-16(22(31)46)10-20(44)45)36-26(50)17(9-18(30)42)37-19(43)11-35-27(51)21(13(2)41)40-25(49)15(5-4-7-34-28(32)33)38-24(48)14(29)6-8-52-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H2,31,46)(H,35,51)(H,36,50)(H,37,43)(H,38,48)(H,39,47)(H,40,49)(H,44,45)(H4,32,33,34)/p+1/t12-,13+,14-,15-,16+,17-,21+/m0/s1" 
PRD_001129 InChIKey         InChI                1.03  BNFKGRSSNOJISL-FJHXPREYSA-O                                                                                                                                                                                                                                                                                                                        
PRD_001129 SMILES_CANONICAL CACTVS               3.385 "CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(N)=O"                                                                                                                                                                                                          
PRD_001129 SMILES           CACTVS               3.385 "CSCC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)O)C(=O)NCC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(N)=O"                                                                                                                                                                                                                       
PRD_001129 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCSC)N)O"                                                                                                                                                                                                            
PRD_001129 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCSC)N)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_001129 "SYSTEMATIC NAME" ACDLabs              12.01 "L-methionyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-threonylglycyl-L-asparaginyl-L-alanyl-L-alpha-asparagine"                                                                                                                                                                                                                                                                            
PRD_001129 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium" 
# 
