data_PRDCC_001213
# 
_chem_comp.id                                    PRD_001213 
_chem_comp.name                                  "PK(NLE)DN(DVA) peptide" 
_chem_comp.formula                               "C30 H51 N8 O9" 
_chem_comp.formula_weight                        667.774 
_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_001213 N1  N1  N 0 1 N N N 27.169 -26.020 19.091 4.294  -0.271 -0.411 PRO 1 N    polymer 1 1 1  ? ? ? 
PRD_001213 C1  C1  C 0 1 N N S 27.453 -24.724 19.637 4.345  -1.382 -1.357 PRO 1 CA   polymer 1 1 2  ? ? ? 
PRD_001213 C2  C2  C 0 1 N N N 27.058 -23.609 18.668 3.194  -2.336 -1.206 PRO 1 C    polymer 1 1 3  ? ? ? 
PRD_001213 O1  O1  O 0 1 N N N 27.154 -22.442 18.984 3.435  -3.488 -0.908 PRO 1 O    polymer 1 1 4  ? ? ? 
PRD_001213 C3  C3  C 0 1 N N N 28.924 -24.581 19.850 5.662  -2.145 -1.158 PRO 1 CB   polymer 1 1 5  ? ? ? 
PRD_001213 C4  C4  C 0 1 N N N 29.519 -25.786 19.204 6.355  -1.493 0.049  PRO 1 CG   polymer 1 1 6  ? ? ? 
PRD_001213 C5  C5  C 0 1 N N N 28.401 -26.612 18.643 5.567  -0.206 0.322  PRO 1 CD   polymer 1 1 7  ? ? ? 
PRD_001213 N2  N2  N 0 1 N N N 26.619 -24.070 17.347 1.925  -1.934 -1.459 LYS 2 N    polymer 1 1 8  ? ? ? 
PRD_001213 C6  C6  C 0 1 N N S 26.241 -23.124 16.340 0.816  -2.776 -0.989 LYS 2 CA   polymer 1 1 9  ? ? ? 
PRD_001213 C7  C7  C 0 1 N N N 24.696 -23.044 16.332 -0.472 -1.985 -1.026 LYS 2 C    polymer 1 1 10 ? ? ? 
PRD_001213 O2  O2  O 0 1 N N N 23.977 -23.859 16.873 -0.591 -1.010 -0.317 LYS 2 O    polymer 1 1 11 ? ? ? 
PRD_001213 C8  C8  C 0 1 N N N 26.692 -23.486 14.930 1.046  -3.206 0.464  LYS 2 CB   polymer 1 1 12 ? ? ? 
PRD_001213 C9  C9  C 0 1 N N N 28.147 -23.997 14.779 -0.054 -4.182 0.887  LYS 2 CG   polymer 1 1 13 ? ? ? 
PRD_001213 C10 C10 C 0 1 N N N 29.058 -22.831 15.098 0.117  -4.533 2.366  LYS 2 CD   polymer 1 1 14 ? ? ? 
PRD_001213 C11 C11 C 0 1 N N N 30.485 -23.035 14.669 -0.983 -5.509 2.789  LYS 2 CE   polymer 1 1 15 ? ? ? 
PRD_001213 N3  N3  N 1 1 N N N 31.239 -22.037 15.384 -0.819 -5.846 4.210  LYS 2 NZ   polymer 1 1 16 ? ? ? 
PRD_001213 N4  N4  N 0 1 N N N 24.155 -21.970 15.625 -1.465 -2.409 -1.864 NLE 3 N    polymer 1 1 17 ? ? ? 
PRD_001213 C12 C12 C 0 1 N N S 22.732 -21.707 15.565 -2.757 -1.692 -1.766 NLE 3 CA   polymer 1 1 18 ? ? ? 
PRD_001213 C13 C13 C 0 1 N N N 21.845 -22.876 15.102 -2.527 -0.210 -1.742 NLE 3 C    polymer 1 1 19 ? ? ? 
PRD_001213 O3  O3  O 0 1 N N N 20.761 -23.164 15.520 -1.745 0.280  -2.543 NLE 3 O    polymer 1 1 20 ? ? ? 
PRD_001213 C14 C14 C 0 1 N N N 22.605 -20.553 14.580 -3.495 -2.162 -0.514 NLE 3 CB   polymer 1 1 21 ? ? ? 
PRD_001213 C15 C15 C 0 1 N N N 21.190 -20.081 14.543 -3.858 -3.641 -0.660 NLE 3 CG   polymer 1 1 22 ? ? ? 
PRD_001213 C16 C16 C 0 1 N N N 21.269 -18.652 14.055 -4.597 -4.112 0.594  NLE 3 CD   polymer 1 1 23 ? ? ? 
PRD_001213 C17 C17 C 0 1 N N N 19.852 -18.165 13.793 -4.959 -5.591 0.447  NLE 3 CE   polymer 1 1 24 ? ? ? 
PRD_001213 N5  N5  N 0 1 N N N 22.435 -23.600 14.018 -3.167 0.609  -0.869 ASP 4 N    polymer 1 1 25 ? ? ? 
PRD_001213 C18 C18 C 0 1 N N S 21.736 -24.697 13.396 -2.815 2.047  -0.932 ASP 4 CA   polymer 1 1 26 ? ? ? 
PRD_001213 C19 C19 C 0 1 N N N 22.044 -26.045 13.908 -1.544 2.264  -0.145 ASP 4 C    polymer 1 1 27 ? ? ? 
PRD_001213 O4  O4  O 0 1 N N N 21.374 -26.994 13.622 -1.025 1.326  0.422  ASP 4 O    polymer 1 1 28 ? ? ? 
PRD_001213 C20 C20 C 0 1 N N N 22.087 -24.712 11.898 -3.947 2.867  -0.304 ASP 4 CB   polymer 1 1 29 ? ? ? 
PRD_001213 C21 C21 C 0 1 N N N 23.530 -24.478 11.564 -5.195 2.721  -1.136 ASP 4 CG   polymer 1 1 30 ? ? ? 
PRD_001213 O5  O5  O 0 1 N N N 23.838 -24.543 10.363 -5.182 2.032  -2.128 ASP 4 OD1  polymer 1 1 31 ? ? ? 
PRD_001213 O6  O6  O 0 1 N N N 24.383 -24.230 12.458 -6.321 3.355  -0.775 ASP 4 OD2  polymer 1 1 32 ? ? ? 
PRD_001213 N6  N6  N 0 1 N N N 23.177 -26.116 14.728 -1.007 3.521  -0.112 ASN 5 N    polymer 1 1 33 ? ? ? 
PRD_001213 C22 C22 C 0 1 N N S 23.772 -27.437 15.137 0.187  3.716  0.740  ASN 5 CA   polymer 1 1 34 ? ? ? 
PRD_001213 C23 C23 C 0 1 N N N 24.797 -27.370 16.302 1.308  2.841  0.243  ASN 5 C    polymer 1 1 35 ? ? ? 
PRD_001213 O7  O7  O 0 1 N N N 25.645 -26.510 16.052 1.304  2.487  -0.925 ASN 5 O    polymer 1 1 36 ? ? ? 
PRD_001213 C24 C24 C 0 1 N N N 24.265 -28.125 13.772 -0.158 3.423  2.199  ASN 5 CB   polymer 1 1 37 ? ? ? 
PRD_001213 C25 C25 C 0 1 N N N 24.131 -29.601 13.594 -1.161 4.434  2.692  ASN 5 CG   polymer 1 1 38 ? ? ? 
PRD_001213 O8  O8  O 0 1 N N N 24.028 -30.048 12.417 -1.560 5.305  1.947  ASN 5 OD1  polymer 1 1 39 ? ? ? 
PRD_001213 N7  N7  N 0 1 N N N 24.132 -30.395 14.799 -1.614 4.372  3.959  ASN 5 ND2  polymer 1 1 40 ? ? ? 
PRD_001213 N8  N8  N 0 1 N N N 24.747 -28.234 17.467 2.304  2.457  1.081  DVA 6 N    polymer 1 1 41 ? ? ? 
PRD_001213 C26 C26 C 0 1 N N R 25.900 -28.033 18.359 3.543  1.886  0.524  DVA 6 CA   polymer 1 1 42 ? ? ? 
PRD_001213 C27 C27 C 0 1 N N N 26.283 -29.205 19.329 4.201  2.891  -0.424 DVA 6 CB   polymer 1 1 43 ? ? ? 
PRD_001213 C28 C28 C 0 1 N N N 25.929 -29.040 20.806 4.431  4.212  0.314  DVA 6 CG1  polymer 1 1 44 ? ? ? 
PRD_001213 C29 C29 C 0 1 N N N 25.776 -30.514 18.763 5.542  2.335  -0.906 DVA 6 CG2  polymer 1 1 45 ? ? ? 
PRD_001213 C30 C30 C 0 1 N N N 25.872 -26.656 18.995 3.275  0.595  -0.200 DVA 6 C    polymer 1 1 46 ? ? ? 
PRD_001213 O9  O9  O 0 1 N N N 24.863 -26.047 19.356 2.155  0.325  -0.573 DVA 6 O    polymer 1 1 47 ? ? ? 
PRD_001213 H1  H1  H 0 1 N N N 26.923 -24.581 20.590 4.339  -0.980 -2.380 PRO 1 HA   polymer 1 1 48 ? ? ? 
PRD_001213 H2  H2  H 0 1 N N N 29.297 -23.662 19.375 5.475  -3.197 -0.948 PRO 1 HB2  polymer 1 1 49 ? ? ? 
PRD_001213 H3  H3  H 0 1 N N N 29.160 -24.560 20.924 6.289  -2.054 -2.043 PRO 1 HB3  polymer 1 1 50 ? ? ? 
PRD_001213 H4  H4  H 0 1 N N N 30.198 -25.479 18.395 6.316  -2.155 0.912  PRO 1 HG2  polymer 1 1 51 ? ? ? 
PRD_001213 H5  H5  H 0 1 N N N 30.078 -26.371 19.949 7.391  -1.259 -0.197 PRO 1 HG3  polymer 1 1 52 ? ? ? 
PRD_001213 H6  H6  H 0 1 N N N 28.477 -27.647 19.008 6.143  0.652  -0.019 PRO 1 HD2  polymer 1 1 53 ? ? ? 
PRD_001213 H7  H7  H 0 1 N N N 28.444 -26.607 17.544 5.372  -0.118 1.389  PRO 1 HD3  polymer 1 1 54 ? ? ? 
PRD_001213 H8  H8  H 0 1 N N N 26.583 -25.049 17.148 1.752  -1.118 -1.969 LYS 2 H    polymer 1 1 55 ? ? ? 
PRD_001213 H9  H9  H 0 1 N N N 26.638 -22.130 16.592 0.719  -3.656 -1.618 LYS 2 HA   polymer 1 1 56 ? ? ? 
PRD_001213 H10 H10 H 0 1 N N N 26.021 -24.273 14.556 2.017  -3.693 0.549  LYS 2 HB2  polymer 1 1 57 ? ? ? 
PRD_001213 H11 H11 H 0 1 N N N 26.587 -22.587 14.304 1.021  -2.329 1.110  LYS 2 HB3  polymer 1 1 58 ? ? ? 
PRD_001213 H12 H12 H 0 1 N N N 28.332 -24.824 15.480 -1.029 -3.721 0.733  LYS 2 HG2  polymer 1 1 59 ? ? ? 
PRD_001213 H13 H13 H 0 1 N N N 28.322 -24.343 13.749 0.017  -5.091 0.288  LYS 2 HG3  polymer 1 1 60 ? ? ? 
PRD_001213 H14 H14 H 0 1 N N N 28.668 -21.938 14.588 1.092  -4.995 2.520  LYS 2 HD2  polymer 1 1 61 ? ? ? 
PRD_001213 H15 H15 H 0 1 N N N 29.044 -22.668 16.186 0.046  -3.625 2.965  LYS 2 HD3  polymer 1 1 62 ? ? ? 
PRD_001213 H16 H16 H 0 1 N N N 30.828 -24.045 14.938 -1.958 -5.047 2.635  LYS 2 HE2  polymer 1 1 63 ? ? ? 
PRD_001213 H17 H17 H 0 1 N N N 30.586 -22.891 13.583 -0.912 -6.417 2.190  LYS 2 HE3  polymer 1 1 64 ? ? ? 
PRD_001213 H18 H18 H 0 1 N N N 32.207 -22.115 15.145 -0.884 -5.005 4.764  LYS 2 HZ1  polymer 1 1 65 ? ? ? 
PRD_001213 H19 H19 H 0 1 N N N 30.907 -21.127 15.136 -1.544 -6.490 4.489  LYS 2 HZ2  polymer 1 1 66 ? ? ? 
PRD_001213 H20 H20 H 0 1 N N N 31.127 -22.176 16.368 0.084  -6.273 4.352  LYS 2 HZ3  polymer 1 1 67 ? ? ? 
PRD_001213 H21 H21 H 0 1 N N N 24.776 -21.355 15.139 -1.335 -3.139 -2.494 NLE 3 H    polymer 1 1 68 ? ? ? 
PRD_001213 H22 H22 H 0 1 N N N 22.377 -21.369 16.550 -3.360 -1.943 -2.647 NLE 3 HA   polymer 1 1 69 ? ? ? 
PRD_001213 H23 H23 H 0 1 N N N 23.258 -19.727 14.897 -2.853 -2.030 0.357  NLE 3 HB2  polymer 1 1 70 ? ? ? 
PRD_001213 H24 H24 H 0 1 N N N 22.904 -20.893 13.577 -4.405 -1.576 -0.387 NLE 3 HB3  polymer 1 1 71 ? ? ? 
PRD_001213 H25 H25 H 0 1 N N N 20.595 -20.694 13.850 -4.499 -3.773 -1.531 NLE 3 HG2  polymer 1 1 72 ? ? ? 
PRD_001213 H26 H26 H 0 1 N N N 20.742 -20.123 15.547 -2.947 -4.227 -0.788 NLE 3 HG3  polymer 1 1 73 ? ? ? 
PRD_001213 H27 H27 H 0 1 N N N 21.745 -18.022 14.821 -3.955 -3.980 1.465  NLE 3 HD2  polymer 1 1 74 ? ? ? 
PRD_001213 H28 H28 H 0 1 N N N 21.857 -18.607 13.126 -5.507 -3.526 0.721  NLE 3 HD3  polymer 1 1 75 ? ? ? 
PRD_001213 H29 H29 H 0 1 N N N 19.881 -17.125 13.436 -5.486 -5.926 1.341  NLE 3 HE1  polymer 1 1 76 ? ? ? 
PRD_001213 H30 H30 H 0 1 N N N 19.381 -18.802 13.029 -5.601 -5.723 -0.424 NLE 3 HE2  polymer 1 1 77 ? ? ? 
PRD_001213 H31 H31 H 0 1 N N N 19.269 -18.217 14.724 -4.049 -6.177 0.320  NLE 3 HE3  polymer 1 1 78 ? ? ? 
PRD_001213 H32 H32 H 0 1 N N N 23.343 -23.342 13.688 -3.830 0.309  -0.227 ASP 4 H    polymer 1 1 79 ? ? ? 
PRD_001213 H33 H33 H 0 1 N N N 20.653 -24.528 13.485 -2.671 2.347  -1.965 ASP 4 HA   polymer 1 1 80 ? ? ? 
PRD_001213 H34 H34 H 0 1 N N N 21.802 -25.695 11.494 -4.140 2.507  0.706  ASP 4 HB2  polymer 1 1 81 ? ? ? 
PRD_001213 H35 H35 H 0 1 N N N 21.495 -23.927 11.405 -3.657 3.917  -0.266 ASP 4 HB3  polymer 1 1 82 ? ? ? 
PRD_001213 H36 H36 H 0 1 N N N 25.237 -24.113 12.058 -7.096 3.231  -1.340 ASP 4 HD2  polymer 1 1 83 ? ? ? 
PRD_001213 H37 H37 H 0 1 N N N 23.601 -25.269 15.049 -1.385 4.256  -0.632 ASN 5 H    polymer 1 1 84 ? ? ? 
PRD_001213 H38 H38 H 0 1 N N N 22.940 -28.059 15.498 0.507  4.766  0.663  ASN 5 HA   polymer 1 1 85 ? ? ? 
PRD_001213 H39 H39 H 0 1 N N N 23.699 -27.653 12.955 -0.582 2.422  2.278  ASN 5 HB2  polymer 1 1 86 ? ? ? 
PRD_001213 H40 H40 H 0 1 N N N 25.333 -27.887 13.663 0.746  3.483  2.805  ASN 5 HB3  polymer 1 1 87 ? ? ? 
PRD_001213 H41 H41 H 0 0 N N N 24.046 -31.390 14.742 -1.294 3.676  4.555  ASN 5 HD21 polymer 1 1 88 ? ? ? 
PRD_001213 H42 H42 H 0 0 N N N 24.219 -29.951 15.691 -2.259 5.023  4.276  ASN 5 HD22 polymer 1 1 89 ? ? ? 
PRD_001213 H43 H43 H 0 1 N N N 24.013 -28.890 17.643 2.227  2.553  2.052  DVA 6 H    polymer 1 1 90 ? ? ? 
PRD_001213 H44 H44 H 0 1 N N N 26.760 -27.984 17.675 4.229  1.691  1.357  DVA 6 HA   polymer 1 1 91 ? ? ? 
PRD_001213 H45 H45 H 0 1 N N N 27.381 -29.266 19.291 3.550  3.063  -1.281 DVA 6 HB   polymer 1 1 92 ? ? ? 
PRD_001213 H46 H46 H 0 0 N N N 26.254 -29.931 21.363 5.082  4.040  1.171  DVA 6 HG11 polymer 1 1 93 ? ? ? 
PRD_001213 H47 H47 H 0 0 N N N 26.437 -28.151 21.208 4.900  4.928  -0.361 DVA 6 HG12 polymer 1 1 94 ? ? ? 
PRD_001213 H48 H48 H 0 0 N N N 24.841 -28.919 20.911 3.476  4.608  0.657  DVA 6 HG13 polymer 1 1 95 ? ? ? 
PRD_001213 H49 H49 H 0 0 N N N 26.044 -31.336 19.443 5.392  1.344  -1.333 DVA 6 HG21 polymer 1 1 96 ? ? ? 
PRD_001213 H50 H50 H 0 0 N N N 24.682 -30.468 18.657 5.959  2.999  -1.663 DVA 6 HG22 polymer 1 1 97 ? ? ? 
PRD_001213 H51 H51 H 0 0 N N N 26.233 -30.689 17.778 6.231  2.267  -0.063 DVA 6 HG23 polymer 1 1 98 ? ? ? 
# 
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_001213 N1  C1  SING N N 1  
PRD_001213 N1  C5  SING N N 2  
PRD_001213 C1  C2  SING N N 3  
PRD_001213 C1  C3  SING N N 4  
PRD_001213 C1  H1  SING N N 5  
PRD_001213 C2  O1  DOUB N N 6  
PRD_001213 C3  C4  SING N N 7  
PRD_001213 C3  H2  SING N N 8  
PRD_001213 C3  H3  SING N N 9  
PRD_001213 C4  C5  SING N N 10 
PRD_001213 C4  H4  SING N N 11 
PRD_001213 C4  H5  SING N N 12 
PRD_001213 C5  H6  SING N N 13 
PRD_001213 C5  H7  SING N N 14 
PRD_001213 N2  C6  SING N N 15 
PRD_001213 N2  H8  SING N N 16 
PRD_001213 C6  C7  SING N N 17 
PRD_001213 C6  C8  SING N N 18 
PRD_001213 C6  H9  SING N N 19 
PRD_001213 C7  O2  DOUB N N 20 
PRD_001213 C8  C9  SING N N 21 
PRD_001213 C8  H10 SING N N 22 
PRD_001213 C8  H11 SING N N 23 
PRD_001213 C9  C10 SING N N 24 
PRD_001213 C9  H12 SING N N 25 
PRD_001213 C9  H13 SING N N 26 
PRD_001213 C10 C11 SING N N 27 
PRD_001213 C10 H14 SING N N 28 
PRD_001213 C10 H15 SING N N 29 
PRD_001213 C11 N3  SING N N 30 
PRD_001213 C11 H16 SING N N 31 
PRD_001213 C11 H17 SING N N 32 
PRD_001213 N3  H18 SING N N 33 
PRD_001213 N3  H19 SING N N 34 
PRD_001213 N3  H20 SING N N 35 
PRD_001213 N4  C12 SING N N 36 
PRD_001213 N4  H21 SING N N 37 
PRD_001213 C12 C13 SING N N 38 
PRD_001213 C12 C14 SING N N 39 
PRD_001213 C12 H22 SING N N 40 
PRD_001213 C13 O3  DOUB N N 41 
PRD_001213 C14 C15 SING N N 42 
PRD_001213 C14 H23 SING N N 43 
PRD_001213 C14 H24 SING N N 44 
PRD_001213 C15 C16 SING N N 45 
PRD_001213 C15 H25 SING N N 46 
PRD_001213 C15 H26 SING N N 47 
PRD_001213 C16 C17 SING N N 48 
PRD_001213 C16 H27 SING N N 49 
PRD_001213 C16 H28 SING N N 50 
PRD_001213 C17 H29 SING N N 51 
PRD_001213 C17 H30 SING N N 52 
PRD_001213 C17 H31 SING N N 53 
PRD_001213 N5  C18 SING N N 54 
PRD_001213 N5  H32 SING N N 55 
PRD_001213 C18 C19 SING N N 56 
PRD_001213 C18 C20 SING N N 57 
PRD_001213 C18 H33 SING N N 58 
PRD_001213 C19 O4  DOUB N N 59 
PRD_001213 C20 C21 SING N N 60 
PRD_001213 C20 H34 SING N N 61 
PRD_001213 C20 H35 SING N N 62 
PRD_001213 C21 O5  DOUB N N 63 
PRD_001213 C21 O6  SING N N 64 
PRD_001213 O6  H36 SING N N 65 
PRD_001213 N6  C22 SING N N 66 
PRD_001213 N6  H37 SING N N 67 
PRD_001213 C22 C23 SING N N 68 
PRD_001213 C22 C24 SING N N 69 
PRD_001213 C22 H38 SING N N 70 
PRD_001213 C23 O7  DOUB N N 71 
PRD_001213 C24 C25 SING N N 72 
PRD_001213 C24 H39 SING N N 73 
PRD_001213 C24 H40 SING N N 74 
PRD_001213 C25 O8  DOUB N N 75 
PRD_001213 C25 N7  SING N N 76 
PRD_001213 N7  H41 SING N N 77 
PRD_001213 N7  H42 SING N N 78 
PRD_001213 N8  C26 SING N N 79 
PRD_001213 N8  H43 SING N N 80 
PRD_001213 C26 C27 SING N N 81 
PRD_001213 C26 C30 SING N N 82 
PRD_001213 C26 H44 SING N N 83 
PRD_001213 C27 C28 SING N N 84 
PRD_001213 C27 C29 SING N N 85 
PRD_001213 C27 H45 SING N N 86 
PRD_001213 C28 H46 SING N N 87 
PRD_001213 C28 H47 SING N N 88 
PRD_001213 C28 H48 SING N N 89 
PRD_001213 C29 H49 SING N N 90 
PRD_001213 C29 H50 SING N N 91 
PRD_001213 C29 H51 SING N N 92 
PRD_001213 C30 O9  DOUB N N 93 
PRD_001213 N1  C30 SING N N 94 
PRD_001213 C2  N2  SING N N 95 
PRD_001213 C7  N4  SING N N 96 
PRD_001213 C13 N5  SING N N 97 
PRD_001213 C19 N6  SING N N 98 
PRD_001213 C23 N8  SING N N 99 
# 
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_001213 SMILES           ACDLabs              12.01 "O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)CCCC)CCCC[NH3+])CCC2)C(C)C)CC(=O)N"                                                                                                                                                                                                  
PRD_001213 InChI            InChI                1.03  "InChI=1S/C30H50N8O9/c1-4-5-9-17-26(43)36-20(15-23(40)41)27(44)35-19(14-22(32)39)28(45)37-24(16(2)3)30(47)38-13-8-11-21(38)29(46)34-18(25(42)33-17)10-6-7-12-31/h16-21,24H,4-15,31H2,1-3H3,(H2,32,39)(H,33,42)(H,34,46)(H,35,44)(H,36,43)(H,37,45)(H,40,41)/p+1/t17-,18-,19-,20-,21-,24?/m0/s1" 
PRD_001213 InChIKey         InChI                1.03  BRTIMZNCUWOHGK-KBLDVUDSSA-O                                                                                                                                                                                                                                                                     
PRD_001213 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(C)C"                                                                                                                                                                            
PRD_001213 SMILES           CACTVS               3.385 "CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(C)C"                                                                                                                                                                                    
PRD_001213 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCC[NH3+])C(C)C)CC(=O)N)CC(=O)O"                                                                                                                                                                           
PRD_001213 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)C)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_001213 "SYSTEMATIC NAME" ACDLabs              12.01 "cyclo(L-alpha-aspartyl-L-asparaginyl-D-valyl-L-prolyl-6-ammonio-L-norleucyl-L-norleucyl)"                                                                                                                            
PRD_001213 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(3R,6S,9S,12S,15S,18S)-6-(2-azanyl-2-oxidanylidene-ethyl)-12-butyl-9-(2-hydroxy-2-oxoethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]butylazanium" 
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