data_PRDCC_000183
# 
_chem_comp.id                                    PRD_000183 
_chem_comp.name                                  "Microcin C7" 
_chem_comp.formula                               "C28 H49 N12 O10 S" 
_chem_comp.formula_weight                        745.828 
_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_000183 N1  N1  N 0 1 N N N 3.845  -12.996 -10.076 10.214  -1.250 -0.944 MET 1 N    polymer 1 1 1   ? ? ? 
PRD_000183 C1  C1  C 0 1 N N S 2.454  -12.698 -10.515 8.862   -1.780 -0.726 MET 1 CA   polymer 1 1 2   ? ? ? 
PRD_000183 C2  C2  C 0 1 N N N 1.768  -13.876 -11.202 7.958   -0.671 -0.251 MET 1 C    polymer 1 1 3   ? ? ? 
PRD_000183 O1  O1  O 0 1 N N N 0.589  -14.127 -10.962 8.434   0.333  0.236  MET 1 O    polymer 1 1 4   ? ? ? 
PRD_000183 C3  C3  C 0 1 N N N 2.429  -11.483 -11.441 8.911   -2.886 0.330  MET 1 CB   polymer 1 1 5   ? ? ? 
PRD_000183 C4  C4  C 0 1 N N N 2.237  -10.169 -10.722 9.727   -4.065 -0.204 MET 1 CG   polymer 1 1 6   ? ? ? 
PRD_000183 S1  S1  S 0 1 N N N 1.023  -9.148  -11.572 9.785   -5.376 1.048  MET 1 SD   polymer 1 1 7   ? ? ? 
PRD_000183 C5  C5  C 0 1 N N N -0.505 -9.892  -11.007 10.778  -6.664 0.244  MET 1 CE   polymer 1 1 8   ? ? ? 
PRD_000183 N2  N2  N 0 1 N N N 2.501  -14.588 -12.055 6.621   -0.795 -0.367 ARG 2 N    polymer 1 1 9   ? ? ? 
PRD_000183 C6  C6  C 0 1 N N S 1.940  -15.713 -12.811 5.743   0.283  0.095  ARG 2 CA   polymer 1 1 10  ? ? ? 
PRD_000183 C7  C7  C 0 1 N N N 1.524  -16.903 -11.936 4.388   -0.284 0.435  ARG 2 C    polymer 1 1 11  ? ? ? 
PRD_000183 O2  O2  O 0 1 N N N 0.764  -17.768 -12.378 4.178   -1.471 0.304  ARG 2 O    polymer 1 1 12  ? ? ? 
PRD_000183 C8  C8  C 0 1 N N N 2.909  -16.159 -13.903 5.594   1.329  -1.011 ARG 2 CB   polymer 1 1 13  ? ? ? 
PRD_000183 C9  C9  C 0 1 N N N 2.897  -15.293 -15.149 6.948   1.993  -1.270 ARG 2 CG   polymer 1 1 14  ? ? ? 
PRD_000183 C10 C10 C 0 1 N N N 4.222  -15.398 -15.883 6.800   3.040  -2.376 ARG 2 CD   polymer 1 1 15  ? ? ? 
PRD_000183 N3  N3  N 0 1 N N N 4.076  -15.177 -17.320 8.096   3.676  -2.623 ARG 2 NE   polymer 1 1 16  ? ? ? 
PRD_000183 C11 C11 C 0 1 N N N 5.082  -14.911 -18.150 8.209   4.650  -3.576 ARG 2 CZ   polymer 1 1 17  ? ? ? 
PRD_000183 N4  N4  N 0 1 N N N 6.327  -14.818 -17.692 7.140   5.021  -4.280 ARG 2 NH1  polymer 1 1 18  ? ? ? 
PRD_000183 N5  N5  N 1 1 N N N 4.842  -14.731 -19.443 9.388   5.229  -3.802 ARG 2 NH2  polymer 1 1 19  ? ? ? 
PRD_000183 N6  N6  N 0 1 N N N 2.030  -16.944 -10.706 3.411   0.528  0.884  THR 3 N    polymer 1 1 20  ? ? ? 
PRD_000183 C12 C12 C 0 1 N N S 1.574  -17.909 -9.705  2.095   -0.023 1.215  THR 3 CA   polymer 1 1 21  ? ? ? 
PRD_000183 C13 C13 C 0 1 N N N 0.616  -17.233 -8.722  1.052   1.059  1.092  THR 3 C    polymer 1 1 22  ? ? ? 
PRD_000183 O3  O3  O 0 1 N N N 0.605  -16.003 -8.613  1.377   2.179  0.760  THR 3 O    polymer 1 1 23  ? ? ? 
PRD_000183 C14 C14 C 0 1 N N R 2.752  -18.557 -8.926  2.110   -0.555 2.649  THR 3 CB   polymer 1 1 24  ? ? ? 
PRD_000183 O4  O4  O 0 1 N N N 3.685  -17.546 -8.516  2.305   0.530  3.558  THR 3 OG1  polymer 1 1 25  ? ? ? 
PRD_000183 C15 C15 C 0 1 N N N 3.464  -19.602 -9.785  3.250   -1.563 2.807  THR 3 CG2  polymer 1 1 26  ? ? ? 
PRD_000183 N7  N7  N 0 1 N N N -0.182 -18.043 -8.014  -0.241  0.780  1.350  GLY 4 N    polymer 1 1 27  ? ? ? 
PRD_000183 C16 C16 C 0 1 N N N -1.136 -17.515 -7.033  -1.254  1.831  1.230  GLY 4 CA   polymer 1 1 28  ? ? ? 
PRD_000183 C17 C17 C 0 1 N N N -0.479 -16.857 -5.828  -2.609  1.265  1.570  GLY 4 C    polymer 1 1 29  ? ? ? 
PRD_000183 O5  O5  O 0 1 N N N 0.703  -17.087 -5.546  -2.717  0.098  1.882  GLY 4 O    polymer 1 1 30  ? ? ? 
PRD_000183 N8  N8  N 0 1 N N N -1.257 -16.035 -5.122  -3.700  2.055  1.528  ASN 5 N    polymer 1 1 31  ? ? ? 
PRD_000183 C18 C18 C 0 1 N N S -0.790 -15.321 -3.933  -5.029  1.481  1.753  ASN 5 CA   polymer 1 1 32  ? ? ? 
PRD_000183 C19 C19 C 0 1 N N N -0.500 -16.252 -2.768  -5.526  0.850  0.479  ASN 5 C    polymer 1 1 33  ? ? ? 
PRD_000183 O6  O6  O 0 1 N N N -1.243 -17.218 -2.522  -4.838  0.876  -0.520 ASN 5 O    polymer 1 1 34  ? ? ? 
PRD_000183 C20 C20 C 0 1 N N N -1.837 -14.300 -3.464  -5.995  2.586  2.186  ASN 5 CB   polymer 1 1 35  ? ? ? 
PRD_000183 C21 C21 C 0 1 N N N -2.100 -13.207 -4.483  -5.574  3.124  3.529  ASN 5 CG   polymer 1 1 36  ? ? ? 
PRD_000183 O7  O7  O 0 1 N N N -1.580 -13.234 -5.600  -4.659  2.602  4.132  ASN 5 OD1  polymer 1 1 37  ? ? ? 
PRD_000183 N9  N9  N 0 1 N N N -2.923 -12.235 -4.098  -6.213  4.184  4.061  ASN 5 ND2  polymer 1 1 38  ? ? ? 
PRD_000183 N10 N10 N 0 1 N N N 0.590  -15.919 -2.063  -6.735  0.255  0.448  ALA 6 N    polymer 1 1 39  ? ? ? 
PRD_000183 C22 C22 C 0 1 N N S 0.755  -16.402 -0.716  -7.219  -0.359 -0.791 ALA 6 CA   polymer 1 1 40  ? ? ? 
PRD_000183 C23 C23 C 0 1 N N N -0.090 -15.480 0.150   -8.726  -0.392 -0.780 ALA 6 C    polymer 1 1 41  ? ? ? 
PRD_000183 O8  O8  O 0 1 N N N 0.202  -14.280 0.290   -9.335  0.053  0.169  ALA 6 O    polymer 1 1 42  ? ? ? 
PRD_000183 C24 C24 C 0 1 N N N 2.218  -16.423 -0.311  -6.678  -1.786 -0.898 ALA 6 CB   polymer 1 1 43  ? ? ? 
PRD_000183 N11 N11 N 0 1 N N N -2.767 -13.211 1.027   -12.070 -2.930 -1.980 SNN 7 N1   polymer 1 1 44  ? ? ? 
PRD_000183 C25 C25 C 0 1 N N N -2.939 -14.414 0.494   -11.360 -2.194 -1.115 SNN 7 C    polymer 1 1 45  ? ? ? 
PRD_000183 C26 C26 C 0 1 N N S -2.285 -15.473 1.344   -10.860 -0.949 -1.815 SNN 7 CA   polymer 1 1 46  ? ? ? 
PRD_000183 N12 N12 N 0 1 N N N -1.132 -16.140 0.667   -9.396  -0.917 -1.826 SNN 7 N    polymer 1 1 47  ? ? ? 
PRD_000183 C27 C27 C 0 1 N N N -1.795 -14.702 2.564   -11.410 -1.095 -3.249 SNN 7 C4   polymer 1 1 48  ? ? ? 
PRD_000183 C28 C28 C 0 1 N N N -2.105 -13.275 2.182   -12.163 -2.407 -3.208 SNN 7 C5   polymer 1 1 49  ? ? ? 
PRD_000183 O9  O9  O 0 1 N N N -3.541 -14.650 -0.543  -11.151 -2.480 0.044  SNN 7 O    polymer 1 1 50  ? ? ? 
PRD_000183 O10 O10 O 0 1 N N N -1.769 -12.326 2.867   -12.756 -2.905 -4.141 SNN 7 O5   polymer 1 1 51  ? ? ? 
PRD_000183 H1  H1  H 0 1 N N N 4.236  -12.188 -9.636  10.219  -0.563 -1.683 MET 1 H    polymer 1 1 52  ? ? ? 
PRD_000183 H2  H2  H 0 1 N Y N 3.834  -13.757 -9.427  10.594  -0.866 -0.091 MET 1 H2   polymer 1 1 53  ? ? ? 
PRD_000183 H3  H3  H 0 1 N N N 1.863  -12.446 -9.622  8.476   -2.187 -1.661 MET 1 HA   polymer 1 1 54  ? ? ? 
PRD_000183 H4  H4  H 0 1 N N N 3.384  -11.443 -11.986 9.378   -2.501 1.237  MET 1 HB2  polymer 1 1 55  ? ? ? 
PRD_000183 H5  H5  H 0 1 N N N 1.603  -11.610 -12.157 7.898   -3.218 0.556  MET 1 HB3  polymer 1 1 56  ? ? ? 
PRD_000183 H6  H6  H 0 1 N N N 1.889  -10.366 -9.697  9.259   -4.449 -1.111 MET 1 HG2  polymer 1 1 57  ? ? ? 
PRD_000183 H7  H7  H 0 1 N N N 3.197  -9.634  -10.686 10.740  -3.733 -0.430 MET 1 HG3  polymer 1 1 58  ? ? ? 
PRD_000183 H8  H8  H 0 1 N N N -1.359 -9.362  -11.454 10.284  -6.983 -0.674 MET 1 HE1  polymer 1 1 59  ? ? ? 
PRD_000183 H9  H9  H 0 1 N N N -0.532 -10.949 -11.309 11.765  -6.267 0.007  MET 1 HE2  polymer 1 1 60  ? ? ? 
PRD_000183 H10 H10 H 0 1 N N N -0.563 -9.822  -9.911  10.881  -7.516 0.916  MET 1 HE3  polymer 1 1 61  ? ? ? 
PRD_000183 H11 H11 H 0 1 N N N 3.463  -14.349 -12.184 6.240   -1.598 -0.757 ARG 2 H    polymer 1 1 62  ? ? ? 
PRD_000183 H12 H12 H 0 1 N N N 1.031  -15.355 -13.316 6.174   0.749  0.981  ARG 2 HA   polymer 1 1 63  ? ? ? 
PRD_000183 H13 H13 H 0 1 N N N 3.927  -16.146 -13.485 5.246   0.846  -1.924 ARG 2 HB2  polymer 1 1 64  ? ? ? 
PRD_000183 H14 H14 H 0 1 N N N 2.647  -17.186 -14.196 4.872   2.085  -0.702 ARG 2 HB3  polymer 1 1 65  ? ? ? 
PRD_000183 H15 H15 H 0 1 N N N 2.087  -15.627 -15.814 7.296   2.476  -0.357 ARG 2 HG2  polymer 1 1 66  ? ? ? 
PRD_000183 H16 H16 H 0 1 N N N 2.725  -14.246 -14.860 7.670   1.238  -1.579 ARG 2 HG3  polymer 1 1 67  ? ? ? 
PRD_000183 H17 H17 H 0 1 N N N 4.913  -14.644 -15.477 6.452   2.557  -3.289 ARG 2 HD2  polymer 1 1 68  ? ? ? 
PRD_000183 H18 H18 H 0 1 N N N 4.639  -16.403 -15.720 6.078   3.796  -2.067 ARG 2 HD3  polymer 1 1 69  ? ? ? 
PRD_000183 H19 H19 H 0 1 N N N 3.155  -15.229 -17.707 8.875   3.406  -2.111 ARG 2 HE   polymer 1 1 70  ? ? ? 
PRD_000183 H20 H20 H 0 0 N N N 7.077  -14.613 -18.321 6.282   4.600  -4.116 ARG 2 HH11 polymer 1 1 71  ? ? ? 
PRD_000183 H21 H21 H 0 0 N N N 6.513  -14.953 -16.719 7.220   5.713  -4.956 ARG 2 HH12 polymer 1 1 72  ? ? ? 
PRD_000183 H22 H22 H 0 0 N N N 5.596  -14.527 -20.068 10.166  4.959  -3.290 ARG 2 HH21 polymer 1 1 73  ? ? ? 
PRD_000183 H23 H23 H 0 0 N N N 3.908  -14.800 -19.792 9.468   5.920  -4.477 ARG 2 HH22 polymer 1 1 74  ? ? ? 
PRD_000183 H24 H24 H 0 1 N N N 2.747  -16.293 -10.457 3.580   1.478  0.989  THR 3 H    polymer 1 1 75  ? ? ? 
PRD_000183 H25 H25 H 0 1 N N N 1.025  -18.716 -10.213 1.858   -0.836 0.528  THR 3 HA   polymer 1 1 76  ? ? ? 
PRD_000183 H26 H26 H 0 1 N N N 2.339  -19.060 -8.039  1.161   -1.044 2.866  THR 3 HB   polymer 1 1 77  ? ? ? 
PRD_000183 H27 H27 H 0 1 N N N 4.402  -17.950 -8.041  2.325   0.266  4.488  THR 3 HG1  polymer 1 1 78  ? ? ? 
PRD_000183 H28 H28 H 0 0 N N N 4.292  -20.045 -9.213  3.102   -2.391 2.114  THR 3 HG21 polymer 1 1 79  ? ? ? 
PRD_000183 H29 H29 H 0 0 N N N 2.751  -20.390 -10.069 4.200   -1.074 2.591  THR 3 HG22 polymer 1 1 80  ? ? ? 
PRD_000183 H30 H30 H 0 0 N N N 3.861  -19.122 -10.692 3.262   -1.942 3.829  THR 3 HG23 polymer 1 1 81  ? ? ? 
PRD_000183 H31 H31 H 0 1 N N N -0.126 -19.031 -8.158  -0.501  -0.116 1.615  GLY 4 H    polymer 1 1 82  ? ? ? 
PRD_000183 H32 H32 H 0 1 N N N -1.770 -16.768 -7.533  -1.018  2.644  1.916  GLY 4 HA2  polymer 1 1 83  ? ? ? 
PRD_000183 H33 H33 H 0 1 N N N -1.762 -18.346 -6.676  -1.265  2.211  0.208  GLY 4 HA3  polymer 1 1 84  ? ? ? 
PRD_000183 H34 H34 H 0 1 N N N -2.202 -15.901 -5.419  -3.605  3.003  1.348  ASN 5 H    polymer 1 1 85  ? ? ? 
PRD_000183 H35 H35 H 0 1 N N N 0.133  -14.777 -4.180  -4.970  0.724  2.535  ASN 5 HA   polymer 1 1 86  ? ? ? 
PRD_000183 H36 H36 H 0 1 N N N -2.780 -14.831 -3.268  -5.978  3.391  1.451  ASN 5 HB2  polymer 1 1 87  ? ? ? 
PRD_000183 H37 H37 H 0 1 N N N -1.479 -13.833 -2.534  -7.003  2.179  2.257  ASN 5 HB3  polymer 1 1 88  ? ? ? 
PRD_000183 H38 H38 H 0 0 N N N -3.141 -11.487 -4.725  -6.944  4.601  3.579  ASN 5 HD21 polymer 1 1 89  ? ? ? 
PRD_000183 H39 H39 H 0 0 N N N -3.323 -12.252 -3.182  -5.942  4.530  4.926  ASN 5 HD22 polymer 1 1 90  ? ? ? 
PRD_000183 H40 H40 H 0 1 N N N 1.290  -15.334 -2.473  -7.286  0.234  1.247  ALA 6 H    polymer 1 1 91  ? ? ? 
PRD_000183 H41 H41 H 0 1 N N N 0.354  -17.423 -0.637  -6.875  0.226  -1.644 ALA 6 HA   polymer 1 1 92  ? ? ? 
PRD_000183 H42 H42 H 0 1 N N N 2.308  -16.796 0.720   -7.022  -2.370 -0.045 ALA 6 HB1  polymer 1 1 93  ? ? ? 
PRD_000183 H43 H43 H 0 1 N N N 2.777  -17.084 -0.990  -7.038  -2.242 -1.820 ALA 6 HB2  polymer 1 1 94  ? ? ? 
PRD_000183 H44 H44 H 0 1 N N N 2.629  -15.404 -0.370  -5.588  -1.762 -0.906 ALA 6 HB3  polymer 1 1 95  ? ? ? 
PRD_000183 H45 H45 H 0 1 N N N -3.094 -12.361 0.613   -12.480 -3.775 -1.737 SNN 7 HN   polymer 1 1 96  ? ? ? 
PRD_000183 H46 H46 H 0 1 N N N -3.030 -16.222 1.651   -11.259 -0.054 -1.337 SNN 7 HA   polymer 1 1 97  ? ? ? 
PRD_000183 H47 H47 H 0 0 N N N -1.140 -17.137 0.596   -8.908  -1.273 -2.585 SNN 7 H2   polymer 1 1 98  ? ? ? 
PRD_000183 H48 H48 H 0 1 N N N -2.342 -15.000 3.471   -12.085 -0.272 -3.486 SNN 7 H41  polymer 1 1 99  ? ? ? 
PRD_000183 H49 H49 H 0 1 N N N -0.716 -14.848 2.722   -10.594 -1.143 -3.969 SNN 7 H42  polymer 1 1 100 ? ? ? 
# 
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_000183 N1  C1  SING N N 1   
PRD_000183 N1  H1  SING N N 2   
PRD_000183 N1  H2  SING N N 3   
PRD_000183 C1  C2  SING N N 4   
PRD_000183 C1  C3  SING N N 5   
PRD_000183 C1  H3  SING N N 6   
PRD_000183 C2  O1  DOUB N N 7   
PRD_000183 C3  C4  SING N N 8   
PRD_000183 C3  H4  SING N N 9   
PRD_000183 C3  H5  SING N N 10  
PRD_000183 C4  S1  SING N N 11  
PRD_000183 C4  H6  SING N N 12  
PRD_000183 C4  H7  SING N N 13  
PRD_000183 S1  C5  SING N N 14  
PRD_000183 C5  H8  SING N N 15  
PRD_000183 C5  H9  SING N N 16  
PRD_000183 C5  H10 SING N N 17  
PRD_000183 N2  C6  SING N N 18  
PRD_000183 N2  H11 SING N N 19  
PRD_000183 C6  C7  SING N N 20  
PRD_000183 C6  C8  SING N N 21  
PRD_000183 C6  H12 SING N N 22  
PRD_000183 C7  O2  DOUB N N 23  
PRD_000183 C8  C9  SING N N 24  
PRD_000183 C8  H13 SING N N 25  
PRD_000183 C8  H14 SING N N 26  
PRD_000183 C9  C10 SING N N 27  
PRD_000183 C9  H15 SING N N 28  
PRD_000183 C9  H16 SING N N 29  
PRD_000183 C10 N3  SING N N 30  
PRD_000183 C10 H17 SING N N 31  
PRD_000183 C10 H18 SING N N 32  
PRD_000183 N3  C11 SING N N 33  
PRD_000183 N3  H19 SING N N 34  
PRD_000183 C11 N4  SING N N 35  
PRD_000183 C11 N5  DOUB N N 36  
PRD_000183 N4  H20 SING N N 37  
PRD_000183 N4  H21 SING N N 38  
PRD_000183 N5  H22 SING N N 39  
PRD_000183 N5  H23 SING N N 40  
PRD_000183 N6  C12 SING N N 41  
PRD_000183 N6  H24 SING N N 42  
PRD_000183 C12 C13 SING N N 43  
PRD_000183 C12 C14 SING N N 44  
PRD_000183 C12 H25 SING N N 45  
PRD_000183 C13 O3  DOUB N N 46  
PRD_000183 C14 O4  SING N N 47  
PRD_000183 C14 C15 SING N N 48  
PRD_000183 C14 H26 SING N N 49  
PRD_000183 O4  H27 SING N N 50  
PRD_000183 C15 H28 SING N N 51  
PRD_000183 C15 H29 SING N N 52  
PRD_000183 C15 H30 SING N N 53  
PRD_000183 N7  C16 SING N N 54  
PRD_000183 N7  H31 SING N N 55  
PRD_000183 C16 C17 SING N N 56  
PRD_000183 C16 H32 SING N N 57  
PRD_000183 C16 H33 SING N N 58  
PRD_000183 C17 O5  DOUB N N 59  
PRD_000183 N8  C18 SING N N 60  
PRD_000183 N8  H34 SING N N 61  
PRD_000183 C18 C19 SING N N 62  
PRD_000183 C18 C20 SING N N 63  
PRD_000183 C18 H35 SING N N 64  
PRD_000183 C19 O6  DOUB N N 65  
PRD_000183 C20 C21 SING N N 66  
PRD_000183 C20 H36 SING N N 67  
PRD_000183 C20 H37 SING N N 68  
PRD_000183 C21 O7  DOUB N N 69  
PRD_000183 C21 N9  SING N N 70  
PRD_000183 N9  H38 SING N N 71  
PRD_000183 N9  H39 SING N N 72  
PRD_000183 N10 C22 SING N N 73  
PRD_000183 N10 H40 SING N N 74  
PRD_000183 C22 C23 SING N N 75  
PRD_000183 C22 C24 SING N N 76  
PRD_000183 C22 H41 SING N N 77  
PRD_000183 C23 O8  DOUB N N 78  
PRD_000183 C24 H42 SING N N 79  
PRD_000183 C24 H43 SING N N 80  
PRD_000183 C24 H44 SING N N 81  
PRD_000183 N11 C25 SING N N 82  
PRD_000183 N11 C28 SING N N 83  
PRD_000183 N11 H45 SING N N 84  
PRD_000183 C25 C26 SING N N 85  
PRD_000183 C25 O9  DOUB N N 86  
PRD_000183 C26 N12 SING N N 87  
PRD_000183 C26 C27 SING N N 88  
PRD_000183 C26 H46 SING N N 89  
PRD_000183 N12 H47 SING N N 90  
PRD_000183 C27 C28 SING N N 91  
PRD_000183 C27 H48 SING N N 92  
PRD_000183 C27 H49 SING N N 93  
PRD_000183 C28 O10 DOUB N N 94  
PRD_000183 C2  N2  SING N N 95  
PRD_000183 C7  N6  SING N N 96  
PRD_000183 C13 N7  SING N N 97  
PRD_000183 C17 N8  SING N N 98  
PRD_000183 C19 N10 SING N N 99  
PRD_000183 C23 N12 SING N N 100 
# 
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_000183 SMILES           ACDLabs              12.01 "O=C(NC1C(=O)NC(=O)C1)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CCSC)CCCNC(=[NH2+])/N)C(O)C)CC(=O)N)C"                                                                                                                                                                                                                                     
PRD_000183 InChI            InChI                1.03  "InChI=1S/C28H48N12O10S/c1-12(22(45)38-17-10-19(43)39-26(17)49)35-25(48)16(9-18(30)42)36-20(44)11-34-27(50)21(13(2)41)40-24(47)15(5-4-7-33-28(31)32)37-23(46)14(29)6-8-51-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H,34,50)(H,35,48)(H,36,44)(H,37,46)(H,38,45)(H,40,47)(H4,31,32,33)(H,39,43,49)/p+1/t12-,13-,14+,15+,16+,17-,21-/m1/s1" 
PRD_000183 InChIKey         InChI                1.03  KPKKQARZOGEEIH-CCGXNSOESA-O                                                                                                                                                                                                                                                                                                                 
PRD_000183 SMILES_CANONICAL CACTVS               3.370 "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]1CC(=O)NC1=O"                                                                                                                                                                                                       
PRD_000183 SMILES           CACTVS               3.370 "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]1CC(=O)NC1=O"                                                                                                                                                                                                                   
PRD_000183 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]1CC(=O)NC1=O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCSC)N)O"                                                                                                                                                                                                         
PRD_000183 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC1CC(=O)NC1=O)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_000183 "SYSTEMATIC NAME" ACDLabs              12.01 "L-methionyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-threonylglycyl-L-asparaginyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-L-alaninamide"                                                                                                                                                                                                                                         
PRD_000183 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(3S)-2,5-bis(oxidanylidene)pyrrolidin-3-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" 
# 
