data_PRDCC_001212
# 
_chem_comp.id                                    PRD_001212 
_chem_comp.name                                  "LEDGF peptide" 
_chem_comp.formula                               "C28 H48 N9 O10 S2" 
_chem_comp.formula_weight                        734.865 
_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_001212 C1  C1  C 0 1 N N N -27.366 24.670 20.335 -3.449 1.655  3.397  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_001212 O1  O1  O 0 1 N N N -27.143 25.451 19.391 -4.566 1.188  3.471  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_001212 C2  C2  C 0 1 N N N -28.636 24.715 21.159 -2.579 1.725  4.626  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_001212 N1  N1  N 0 1 N N N -26.513 23.710 20.742 -2.984 2.106  2.216  CYS 2 N    polymer 1 1 4  ? ? ? 
PRD_001212 C3  C3  C 0 1 N N R -25.162 23.522 20.237 -3.827 2.033  1.020  CYS 2 CA   polymer 1 1 5  ? ? ? 
PRD_001212 C4  C4  C 0 1 N N N -25.068 22.748 18.922 -3.688 0.670  0.390  CYS 2 C    polymer 1 1 6  ? ? ? 
PRD_001212 O2  O2  O 0 1 N N N -25.036 21.512 18.819 -3.065 0.525  -0.640 CYS 2 O    polymer 1 1 7  ? ? ? 
PRD_001212 C5  C5  C 0 1 N N N -24.320 22.817 21.303 -3.389 3.105  0.020  CYS 2 CB   polymer 1 1 8  ? ? ? 
PRD_001212 S1  S1  S 0 1 N N N -22.600 22.692 20.878 -2.163 4.191  0.798  CYS 2 SG   polymer 1 1 9  ? ? ? 
PRD_001212 N2  N2  N 0 1 N N N -24.946 23.552 17.854 -4.279 -0.399 1.006  LYS 3 N    polymer 1 1 10 ? ? ? 
PRD_001212 C6  C6  C 0 1 N N S -24.793 22.953 16.521 -4.092 -1.699 0.321  LYS 3 CA   polymer 1 1 11 ? ? ? 
PRD_001212 C7  C7  C 0 1 N N N -23.350 22.960 16.202 -2.880 -2.379 0.904  LYS 3 C    polymer 1 1 12 ? ? ? 
PRD_001212 O3  O3  O 0 1 N N N -22.588 23.821 16.718 -2.552 -2.171 2.053  LYS 3 O    polymer 1 1 13 ? ? ? 
PRD_001212 C8  C8  C 0 1 N N N -25.605 23.834 15.592 -3.881 -1.467 -1.176 LYS 3 CB   polymer 1 1 14 ? ? ? 
PRD_001212 C9  C9  C 0 1 N N N -27.029 23.797 16.115 -5.021 -0.606 -1.725 LYS 3 CG   polymer 1 1 15 ? ? ? 
PRD_001212 C10 C10 C 0 1 N N N -28.082 24.208 15.100 -4.809 -0.373 -3.222 LYS 3 CD   polymer 1 1 16 ? ? ? 
PRD_001212 C11 C11 C 0 1 N N N -29.216 23.191 15.211 -5.949 0.487  -3.770 LYS 3 CE   polymer 1 1 17 ? ? ? 
PRD_001212 N3  N3  N 1 1 N N N -30.495 23.843 15.078 -5.746 0.710  -5.208 LYS 3 NZ   polymer 1 1 18 ? ? ? 
PRD_001212 N4  N4  N 0 1 N N N -22.985 22.086 15.331 -2.158 -3.229 0.123  ILE 4 N    polymer 1 1 19 ? ? ? 
PRD_001212 C12 C12 C 0 1 N N S -21.619 21.846 14.838 -0.980 -3.859 0.752  ILE 4 CA   polymer 1 1 20 ? ? ? 
PRD_001212 C13 C13 C 0 1 N N N -21.029 23.085 14.196 0.262  -3.383 0.045  ILE 4 C    polymer 1 1 21 ? ? ? 
PRD_001212 O4  O4  O 0 1 N N N -19.796 23.159 14.085 0.216  -3.029 -1.115 ILE 4 O    polymer 1 1 22 ? ? ? 
PRD_001212 C14 C14 C 0 1 N N S -21.760 20.630 13.884 -1.087 -5.381 0.632  ILE 4 CB   polymer 1 1 23 ? ? ? 
PRD_001212 C15 C15 C 0 1 N N N -22.212 19.424 14.704 0.069  -6.035 1.392  ILE 4 CG1  polymer 1 1 24 ? ? ? 
PRD_001212 C16 C16 C 0 1 N N N -20.455 20.370 13.117 -1.019 -5.782 -0.843 ILE 4 CG2  polymer 1 1 25 ? ? ? 
PRD_001212 C17 C17 C 0 1 N N N -21.331 19.250 15.942 -0.069 -5.736 2.886  ILE 4 CD1  polymer 1 1 26 ? ? ? 
PRD_001212 N5  N5  N 0 1 N N N -21.927 24.015 13.795 1.443  -3.356 0.735  ASP 5 N    polymer 1 1 27 ? ? ? 
PRD_001212 C18 C18 C 0 1 N N S -21.480 25.298 13.212 2.611  -2.872 -0.039 ASP 5 CA   polymer 1 1 28 ? ? ? 
PRD_001212 C19 C19 C 0 1 N N N -21.927 26.477 13.986 3.022  -1.527 0.504  ASP 5 C    polymer 1 1 29 ? ? ? 
PRD_001212 O5  O5  O 0 1 N N N -21.669 27.515 13.482 2.833  -1.251 1.670  ASP 5 O    polymer 1 1 30 ? ? ? 
PRD_001212 C20 C20 C 0 1 N N N -21.980 25.475 11.760 2.229  -2.736 -1.514 ASP 5 CB   polymer 1 1 31 ? ? ? 
PRD_001212 C21 C21 C 0 1 N N N -23.449 25.225 11.523 3.472  -2.509 -2.336 ASP 5 CG   polymer 1 1 32 ? ? ? 
PRD_001212 O6  O6  O 0 1 N N N -23.737 25.362 10.334 4.561  -2.589 -1.818 ASP 5 OD1  polymer 1 1 33 ? ? ? 
PRD_001212 O7  O7  O 0 1 N N N -24.198 24.947 12.485 3.370  -2.217 -3.642 ASP 5 OD2  polymer 1 1 34 ? ? ? 
PRD_001212 N6  N6  N 0 1 N N N -22.533 26.302 15.133 3.608  -0.626 -0.333 ASN 6 N    polymer 1 1 35 ? ? ? 
PRD_001212 C22 C22 C 0 1 N N S -22.939 27.436 15.912 3.984  0.673  0.261  ASN 6 CA   polymer 1 1 36 ? ? ? 
PRD_001212 C23 C23 C 0 1 N N N -23.269 26.936 17.282 3.123  1.752  -0.343 ASN 6 C    polymer 1 1 37 ? ? ? 
PRD_001212 O8  O8  O 0 1 N N N -24.443 26.576 17.505 2.580  1.582  -1.414 ASN 6 O    polymer 1 1 38 ? ? ? 
PRD_001212 C24 C24 C 0 1 N N N -24.169 28.182 15.369 5.457  0.965  -0.037 ASN 6 CB   polymer 1 1 39 ? ? ? 
PRD_001212 C25 C25 C 0 1 N N N -24.228 29.432 16.264 6.321  -0.056 0.657  ASN 6 CG   polymer 1 1 40 ? ? ? 
PRD_001212 O9  O9  O 0 1 N N N -23.754 29.444 17.420 5.811  -0.930 1.325  ASN 6 OD1  polymer 1 1 41 ? ? ? 
PRD_001212 N7  N7  N 0 1 N N N -24.802 30.501 15.734 7.662  0.004  0.536  ASN 6 ND2  polymer 1 1 42 ? ? ? 
PRD_001212 N8  N8  N 0 1 N N N -22.194 26.784 18.069 2.967  2.926  0.339  CYS 7 N    polymer 1 1 43 ? ? ? 
PRD_001212 C26 C26 C 0 1 N N R -22.370 26.345 19.483 2.104  3.929  -0.328 CYS 7 CA   polymer 1 1 44 ? ? ? 
PRD_001212 C27 C27 C 0 1 N N N -22.163 27.605 20.392 2.852  5.231  -0.462 CYS 7 C    polymer 1 1 45 ? ? ? 
PRD_001212 O10 O10 O 0 1 N N N -22.746 27.658 21.454 3.812  5.454  0.245  CYS 7 O    polymer 1 1 46 ? ? ? 
PRD_001212 C28 C28 C 0 1 N N N -21.368 25.253 19.859 0.852  4.141  0.527  CYS 7 CB   polymer 1 1 47 ? ? ? 
PRD_001212 S2  S2  S 0 1 N N N -21.753 24.451 21.381 -0.612 4.170  -0.543 CYS 7 SG   polymer 1 1 48 ? ? ? 
PRD_001212 N9  N9  N 0 1 N N N -21.368 28.644 20.078 2.454  6.147  -1.367 NH2 8 N    polymer 1 1 49 ? ? ? 
PRD_001212 H1  H1  H 0 1 N N N -29.286 25.521 20.788 -3.119 1.312  5.478  ACE 1 H1   polymer 1 1 50 ? ? ? 
PRD_001212 H2  H2  H 0 1 N N N -29.161 23.752 21.075 -1.668 1.149  4.460  ACE 1 H2   polymer 1 1 51 ? ? ? 
PRD_001212 H3  H3  H 0 1 N N N -28.383 24.904 22.213 -2.320 2.764  4.829  ACE 1 H3   polymer 1 1 52 ? ? ? 
PRD_001212 H4  H4  H 0 1 N N N -26.834 23.077 21.447 -2.091 2.480  2.157  CYS 2 H    polymer 1 1 53 ? ? ? 
PRD_001212 H5  H5  H 0 1 N N N -24.715 24.513 20.068 -4.868 2.199  1.299  CYS 2 HA   polymer 1 1 54 ? ? ? 
PRD_001212 H6  H6  H 0 1 N N N -24.406 23.380 22.244 -2.948 2.627  -0.855 CYS 2 HB2  polymer 1 1 55 ? ? ? 
PRD_001212 H7  H7  H 0 1 N N N -24.718 21.802 21.446 -4.255 3.693  -0.284 CYS 2 HB3  polymer 1 1 56 ? ? ? 
PRD_001212 H8  H8  H 0 1 N N N -24.959 24.546 17.964 -4.783 -0.312 1.830  LYS 3 H    polymer 1 1 57 ? ? ? 
PRD_001212 H9  H9  H 0 1 N N N -25.187 21.926 16.508 -4.972 -2.324 0.476  LYS 3 HA   polymer 1 1 58 ? ? ? 
PRD_001212 H10 H10 H 0 1 N N N -25.219 24.864 15.608 -2.931 -0.955 -1.334 LYS 3 HB2  polymer 1 1 59 ? ? ? 
PRD_001212 H11 H11 H 0 1 N N N -25.565 23.444 14.564 -3.867 -2.425 -1.694 LYS 3 HB3  polymer 1 1 60 ? ? ? 
PRD_001212 H12 H12 H 0 1 N N N -27.249 22.770 16.442 -5.970 -1.118 -1.567 LYS 3 HG2  polymer 1 1 61 ? ? ? 
PRD_001212 H13 H13 H 0 1 N N N -27.097 24.478 16.976 -5.034 0.352  -1.206 LYS 3 HG3  polymer 1 1 62 ? ? ? 
PRD_001212 H14 H14 H 0 1 N N N -28.454 25.218 15.327 -3.860 0.138  -3.379 LYS 3 HD2  polymer 1 1 63 ? ? ? 
PRD_001212 H15 H15 H 0 1 N N N -27.657 24.193 14.085 -4.795 -1.332 -3.740 LYS 3 HD3  polymer 1 1 64 ? ? ? 
PRD_001212 H16 H16 H 0 1 N N N -29.108 22.440 14.414 -6.899 -0.025 -3.613 LYS 3 HE2  polymer 1 1 65 ? ? ? 
PRD_001212 H17 H17 H 0 1 N N N -29.163 22.695 16.192 -5.963 1.446  -3.252 LYS 3 HE3  polymer 1 1 66 ? ? ? 
PRD_001212 H18 H18 H 0 1 N N N -31.225 23.164 15.153 -6.498 1.278  -5.570 LYS 3 HZ1  polymer 1 1 67 ? ? ? 
PRD_001212 H19 H19 H 0 1 N N N -30.598 24.525 15.802 -4.867 1.184  -5.354 LYS 3 HZ2  polymer 1 1 68 ? ? ? 
PRD_001212 H20 H20 H 0 1 N N N -30.549 24.293 14.187 -5.733 -0.177 -5.688 LYS 3 HZ3  polymer 1 1 69 ? ? ? 
PRD_001212 H21 H21 H 0 1 N N N -23.706 21.508 14.948 -2.404 -3.411 -0.797 ILE 4 H    polymer 1 1 70 ? ? ? 
PRD_001212 H22 H22 H 0 1 N N N -20.978 21.548 15.681 -0.932 -3.576 1.804  ILE 4 HA   polymer 1 1 71 ? ? ? 
PRD_001212 H23 H23 H 0 1 N N N -22.547 20.863 13.152 -2.034 -5.713 1.056  ILE 4 HB   polymer 1 1 72 ? ? ? 
PRD_001212 H24 H24 H 0 0 N N N -23.255 19.573 15.021 0.045  -7.113 1.233  ILE 4 HG12 polymer 1 1 73 ? ? ? 
PRD_001212 H25 H25 H 0 0 N N N -22.144 18.519 14.082 1.016  -5.635 1.028  ILE 4 HG13 polymer 1 1 74 ? ? ? 
PRD_001212 H26 H26 H 0 0 N N N -20.587 19.504 12.451 -0.071 -5.449 -1.267 ILE 4 HG21 polymer 1 1 75 ? ? ? 
PRD_001212 H27 H27 H 0 0 N N N -20.198 21.257 12.519 -1.095 -6.866 -0.928 ILE 4 HG22 polymer 1 1 76 ? ? ? 
PRD_001212 H28 H28 H 0 0 N N N -19.645 20.163 13.832 -1.842 -5.316 -1.384 ILE 4 HG23 polymer 1 1 77 ? ? ? 
PRD_001212 H29 H29 H 0 0 N N N -21.674 18.377 16.517 0.754  -6.202 3.428  ILE 4 HD11 polymer 1 1 78 ? ? ? 
PRD_001212 H30 H30 H 0 0 N N N -20.287 19.097 15.630 -0.044 -4.658 3.045  ILE 4 HD12 polymer 1 1 79 ? ? ? 
PRD_001212 H31 H31 H 0 0 N N N -21.398 20.151 16.569 -1.015 -6.135 3.250  ILE 4 HD13 polymer 1 1 80 ? ? ? 
PRD_001212 H32 H32 H 0 1 N N N -22.905 23.832 13.894 1.511  -3.633 1.662  ASP 5 H    polymer 1 1 81 ? ? ? 
PRD_001212 H33 H33 H 0 1 N N N -20.380 25.300 13.185 3.436  -3.576 0.065  ASP 5 HA   polymer 1 1 82 ? ? ? 
PRD_001212 H34 H34 H 0 1 N N N -21.763 26.509 11.455 1.735  -3.648 -1.847 ASP 5 HB2  polymer 1 1 83 ? ? ? 
PRD_001212 H35 H35 H 0 1 N N N -21.415 24.778 11.124 1.553  -1.890 -1.638 ASP 5 HB3  polymer 1 1 84 ? ? ? 
PRD_001212 H36 H36 H 0 1 N N N -25.089 24.844 12.173 4.195  -2.080 -4.127 ASP 5 HD2  polymer 1 1 85 ? ? ? 
PRD_001212 H37 H37 H 0 1 N N N -22.713 25.377 15.467 3.769  -0.827 -1.268 ASN 6 H    polymer 1 1 86 ? ? ? 
PRD_001212 H38 H38 H 0 1 N N N -22.106 28.151 15.986 3.827  0.641  1.339  ASN 6 HA   polymer 1 1 87 ? ? ? 
PRD_001212 H39 H39 H 0 1 N N N -24.032 28.456 14.313 5.627  0.913  -1.112 ASN 6 HB2  polymer 1 1 88 ? ? ? 
PRD_001212 H40 H40 H 0 1 N N N -25.080 27.575 15.475 5.709  1.961  0.324  ASN 6 HB3  polymer 1 1 89 ? ? ? 
PRD_001212 H41 H41 H 0 0 N N N -24.865 31.348 16.262 8.071  0.703  0.003  ASN 6 HD21 polymer 1 1 90 ? ? ? 
PRD_001212 H42 H42 H 0 0 N N N -25.173 30.461 14.806 8.219  -0.653 0.983  ASN 6 HD22 polymer 1 1 91 ? ? ? 
PRD_001212 H43 H43 H 0 1 N N N -21.279 26.964 17.709 3.389  3.090  1.197  CYS 7 H    polymer 1 1 92 ? ? ? 
PRD_001212 H44 H44 H 0 1 N N N -23.392 25.966 19.631 1.819  3.568  -1.316 CYS 7 HA   polymer 1 1 93 ? ? ? 
PRD_001212 H45 H45 H 0 1 N N N -21.357 24.498 19.059 0.761  3.328  1.246  CYS 7 HB2  polymer 1 1 94 ? ? ? 
PRD_001212 H46 H46 H 0 1 N N N -20.371 25.709 19.947 0.932  5.089  1.059  CYS 7 HB3  polymer 1 1 95 ? ? ? 
PRD_001212 H47 H47 H 0 1 N N N -21.279 29.414 20.710 1.686  5.969  -1.932 NH2 8 HN1  polymer 1 1 96 ? ? ? 
PRD_001212 H48 H48 H 0 1 N N N -20.866 28.646 19.213 2.935  6.984  -1.453 NH2 8 HN2  polymer 1 1 97 ? ? ? 
# 
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_001212 C1  O1  DOUB N N 1  
PRD_001212 C1  C2  SING N N 2  
PRD_001212 C2  H1  SING N N 3  
PRD_001212 C2  H2  SING N N 4  
PRD_001212 C2  H3  SING N N 5  
PRD_001212 N1  C3  SING N N 6  
PRD_001212 N1  H4  SING N N 7  
PRD_001212 C3  C4  SING N N 8  
PRD_001212 C3  C5  SING N N 9  
PRD_001212 C3  H5  SING N N 10 
PRD_001212 C4  O2  DOUB N N 11 
PRD_001212 C5  S1  SING N N 12 
PRD_001212 C5  H6  SING N N 13 
PRD_001212 C5  H7  SING N N 14 
PRD_001212 N2  C6  SING N N 15 
PRD_001212 N2  H8  SING N N 16 
PRD_001212 C6  C7  SING N N 17 
PRD_001212 C6  C8  SING N N 18 
PRD_001212 C6  H9  SING N N 19 
PRD_001212 C7  O3  DOUB N N 20 
PRD_001212 C8  C9  SING N N 21 
PRD_001212 C8  H10 SING N N 22 
PRD_001212 C8  H11 SING N N 23 
PRD_001212 C9  C10 SING N N 24 
PRD_001212 C9  H12 SING N N 25 
PRD_001212 C9  H13 SING N N 26 
PRD_001212 C10 C11 SING N N 27 
PRD_001212 C10 H14 SING N N 28 
PRD_001212 C10 H15 SING N N 29 
PRD_001212 C11 N3  SING N N 30 
PRD_001212 C11 H16 SING N N 31 
PRD_001212 C11 H17 SING N N 32 
PRD_001212 N3  H18 SING N N 33 
PRD_001212 N3  H19 SING N N 34 
PRD_001212 N3  H20 SING N N 35 
PRD_001212 N4  C12 SING N N 36 
PRD_001212 N4  H21 SING N N 37 
PRD_001212 C12 C13 SING N N 38 
PRD_001212 C12 C14 SING N N 39 
PRD_001212 C12 H22 SING N N 40 
PRD_001212 C13 O4  DOUB N N 41 
PRD_001212 C14 C15 SING N N 42 
PRD_001212 C14 C16 SING N N 43 
PRD_001212 C14 H23 SING N N 44 
PRD_001212 C15 C17 SING N N 45 
PRD_001212 C15 H24 SING N N 46 
PRD_001212 C15 H25 SING N N 47 
PRD_001212 C16 H26 SING N N 48 
PRD_001212 C16 H27 SING N N 49 
PRD_001212 C16 H28 SING N N 50 
PRD_001212 C17 H29 SING N N 51 
PRD_001212 C17 H30 SING N N 52 
PRD_001212 C17 H31 SING N N 53 
PRD_001212 N5  C18 SING N N 54 
PRD_001212 N5  H32 SING N N 55 
PRD_001212 C18 C19 SING N N 56 
PRD_001212 C18 C20 SING N N 57 
PRD_001212 C18 H33 SING N N 58 
PRD_001212 C19 O5  DOUB N N 59 
PRD_001212 C20 C21 SING N N 60 
PRD_001212 C20 H34 SING N N 61 
PRD_001212 C20 H35 SING N N 62 
PRD_001212 C21 O6  DOUB N N 63 
PRD_001212 C21 O7  SING N N 64 
PRD_001212 O7  H36 SING N N 65 
PRD_001212 N6  C22 SING N N 66 
PRD_001212 N6  H37 SING N N 67 
PRD_001212 C22 C23 SING N N 68 
PRD_001212 C22 C24 SING N N 69 
PRD_001212 C22 H38 SING N N 70 
PRD_001212 C23 O8  DOUB N N 71 
PRD_001212 C24 C25 SING N N 72 
PRD_001212 C24 H39 SING N N 73 
PRD_001212 C24 H40 SING N N 74 
PRD_001212 C25 O9  DOUB N N 75 
PRD_001212 C25 N7  SING N N 76 
PRD_001212 N7  H41 SING N N 77 
PRD_001212 N7  H42 SING N N 78 
PRD_001212 N8  C26 SING N N 79 
PRD_001212 N8  H43 SING N N 80 
PRD_001212 C26 C27 SING N N 81 
PRD_001212 C26 C28 SING N N 82 
PRD_001212 C26 H44 SING N N 83 
PRD_001212 C27 O10 DOUB N N 84 
PRD_001212 C28 S2  SING N N 85 
PRD_001212 C28 H45 SING N N 86 
PRD_001212 C28 H46 SING N N 87 
PRD_001212 N9  H47 SING N N 88 
PRD_001212 N9  H48 SING N N 89 
PRD_001212 C1  N1  SING N N 90 
PRD_001212 C4  N2  SING N N 91 
PRD_001212 S1  S2  SING N N 92 
PRD_001212 C7  N4  SING N N 93 
PRD_001212 C13 N5  SING N N 94 
PRD_001212 C19 N6  SING N N 95 
PRD_001212 C23 N8  SING N N 96 
PRD_001212 C27 N9  SING N N 97 
# 
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_001212 SMILES           ACDLabs              12.01 "O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N)CSSCC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CC(=O)N"                                                                                                                                                                                                                               
PRD_001212 InChI            InChI                1.03  "InChI=1S/C28H47N9O10S2/c1-4-13(2)22-28(47)35-17(10-21(40)41)26(45)34-16(9-20(30)39)25(44)36-18(23(31)42)11-48-49-12-19(32-14(3)38)27(46)33-15(24(43)37-22)7-5-6-8-29/h13,15-19,22H,4-12,29H2,1-3H3,(H2,30,39)(H2,31,42)(H,32,38)(H,33,46)(H,34,45)(H,35,47)(H,36,44)(H,37,43)(H,40,41)/p+1/t13?,15-,16-,17-,18?,19-,22-/m0/s1" 
PRD_001212 InChIKey         InChI                1.03  IVIICVAAUCJYCJ-BFZHBIDGSA-O                                                                                                                                                                                                                                                                                                     
PRD_001212 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(N)=O)NC(C)=O"                                                                                                                                                                                                    
PRD_001212 SMILES           CACTVS               3.385 "CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CSSC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(N)=O)NC(C)=O"                                                                                                                                                                                                            
PRD_001212 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)O"                                                                                                                                                                                                 
PRD_001212 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)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_001212 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(4S,7R,10S,13S,16S,19S)-19-(acetylamino)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-4-carbamoyl-10-(carboxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-16-yl]butan-1-aminium"                             
PRD_001212 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(4R,7S,10S,13S,16S,19R)-19-acetamido-4-aminocarbonyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-(2-hydroxy-2-oxoethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]butylazanium" 
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