data_PRDCC_000935
# 
_chem_comp.id                                    PRD_000935 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine" 
_chem_comp.formula                               "C30 H43 N6 O8" 
_chem_comp.formula_weight                        615.698 
_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_000935 C1  C1  C 0 1 N N N 0.381  3.232  -22.413 4.928  -0.242 0.656  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_000935 O1  O1  O 0 1 N N N -0.311 3.011  -21.370 4.826  0.492  1.619  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_000935 O2  O2  O 0 1 N N N 0.674  4.590  -22.781 6.136  -0.714 0.293  PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_000935 C2  C2  C 0 1 N N N -0.187 5.605  -22.333 7.273  -0.303 1.098  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_000935 C3  C3  C 0 1 Y N N -1.656 5.406  -22.723 8.530  -0.924 0.545  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_000935 C4  C4  C 0 1 Y N N -2.604 5.220  -21.753 9.264  -0.257 -0.418 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_000935 C5  C5  C 0 1 Y N N -3.954 5.026  -22.117 10.417 -0.826 -0.925 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_000935 C6  C6  C 0 1 Y N N -4.315 5.013  -23.477 10.836 -2.062 -0.469 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_000935 C7  C7  C 0 1 Y N N -3.361 5.191  -24.444 10.102 -2.729 0.495  PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_000935 C8  C8  C 0 1 Y N N -2.013 5.389  -24.091 8.951  -2.157 1.005  PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_000935 N1  N1  N 0 1 N N N 1.321  2.166  -22.870 3.830  -0.589 -0.045 02Y 2 N    polymer 1 1 11 ? ? ? 
PRD_000935 C9  C9  C 0 1 N N S 1.293  1.085  -21.904 2.515  -0.082 0.354  02Y 2 CA   polymer 1 1 12 ? ? ? 
PRD_000935 C10 C10 C 0 1 N N N 1.514  -0.226 -22.631 2.294  1.300  -0.264 02Y 2 C2   polymer 1 1 13 ? ? ? 
PRD_000935 C11 C11 C 0 1 N N N 1.699  0.027  -24.126 3.304  2.289  0.321  02Y 2 C3   polymer 1 1 14 ? ? ? 
PRD_000935 C12 C12 C 0 1 N N N 1.839  -1.234 -24.997 3.085  3.650  -0.288 02Y 2 C4   polymer 1 1 15 ? ? ? 
PRD_000935 O3  O3  O 0 1 N N N 3.408  1.789  -20.952 1.750  -2.024 -0.746 02Y 2 O    polymer 1 1 16 ? ? ? 
PRD_000935 O4  O4  O 0 1 N N N 2.873  -1.436 -25.636 2.212  3.813  -1.106 02Y 2 O2   polymer 1 1 17 ? ? ? 
PRD_000935 C13 C13 C 0 1 N N N 0.682  -2.151 -25.070 3.957  4.808  0.124  02Y 2 C6   polymer 1 1 18 ? ? ? 
PRD_000935 N2  N2  N 1 1 N N N ?      ?      ?       3.557  5.983  -0.588 02Y 2 N2   polymer 1 1 19 ? ? ? 
PRD_000935 N3  N3  N 0 1 N N N ?      ?      ?       3.268  6.831  -1.102 02Y 2 N3   polymer 1 1 20 ? ? ? 
PRD_000935 C14 C14 C 0 1 N N N 2.304  1.292  -20.768 1.445  -1.026 -0.129 02Y 2 C    polymer 1 1 21 ? ? ? 
PRD_000935 N4  N4  N 0 1 N N N 1.866  0.861  -19.430 0.148  -0.760 0.124  VAL 3 N    polymer 1 1 22 ? ? ? 
PRD_000935 C15 C15 C 0 1 N N S 2.767  1.030  -18.294 -0.893 -1.678 -0.346 VAL 3 CA   polymer 1 1 23 ? ? ? 
PRD_000935 C16 C16 C 0 1 N N N 2.662  -0.346 -17.665 -2.190 -0.927 -0.504 VAL 3 C    polymer 1 1 24 ? ? ? 
PRD_000935 O5  O5  O 0 1 N N N 1.660  -1.030 -17.788 -2.398 0.070  0.154  VAL 3 O    polymer 1 1 25 ? ? ? 
PRD_000935 C17 C17 C 0 1 N N N 2.306  2.204  -17.450 -1.077 -2.805 0.673  VAL 3 CB   polymer 1 1 26 ? ? ? 
PRD_000935 C18 C18 C 0 1 N N N 2.215  3.507  -18.210 0.191  -3.659 0.722  VAL 3 CG1  polymer 1 1 27 ? ? ? 
PRD_000935 C19 C19 C 0 1 N N N 1.080  1.886  -16.639 -1.341 -2.204 2.055  VAL 3 CG2  polymer 1 1 28 ? ? ? 
PRD_000935 N5  N5  N 0 1 N N N 3.829  -0.824 -16.884 -3.119 -1.365 -1.377 PRO 4 N    polymer 1 1 29 ? ? ? 
PRD_000935 C20 C20 C 0 1 N N S 3.877  -2.088 -16.217 -4.383 -0.684 -1.696 PRO 4 CA   polymer 1 1 30 ? ? ? 
PRD_000935 C21 C21 C 0 1 N N N 2.745  -2.086 -15.265 -5.214 -0.535 -0.447 PRO 4 C    polymer 1 1 31 ? ? ? 
PRD_000935 O6  O6  O 0 1 N N N 2.444  -1.084 -14.651 -4.797 -0.953 0.612  PRO 4 O    polymer 1 1 32 ? ? ? 
PRD_000935 C22 C22 C 0 1 N N N 5.110  -2.117 -15.466 -5.131 -1.563 -2.721 PRO 4 CB   polymer 1 1 33 ? ? ? 
PRD_000935 C23 C23 C 0 1 N N N 5.990  -1.034 -16.033 -4.507 -2.966 -2.496 PRO 4 CG   polymer 1 1 34 ? ? ? 
PRD_000935 C24 C24 C 0 1 N N N 5.044  -0.093 -16.682 -3.034 -2.601 -2.175 PRO 4 CD   polymer 1 1 35 ? ? ? 
PRD_000935 N6  N6  N 0 1 N N N 1.965  -3.302 -15.050 -6.419 0.065  -0.507 LEU 5 N    polymer 1 1 36 ? ? ? 
PRD_000935 C25 C25 C 0 1 N N S 0.897  -3.220 -14.094 -7.227 0.211  0.707  LEU 5 CA   polymer 1 1 37 ? ? ? 
PRD_000935 C26 C26 C 0 1 N N N 1.495  -3.632 -12.805 -8.024 -1.048 0.933  LEU 5 C    polymer 1 1 38 ? ? ? 
PRD_000935 O7  O7  O 0 1 N N N 2.854  -3.821 -12.781 -7.929 -1.971 0.160  LEU 5 O    polymer 1 1 39 ? ? ? 
PRD_000935 C27 C27 C 0 1 N N N -0.223 -4.133 -14.541 -8.179 1.397  0.546  LEU 5 CB   polymer 1 1 40 ? ? ? 
PRD_000935 C28 C28 C 0 1 N N N -1.628 -3.495 -14.545 -7.370 2.691  0.441  LEU 5 CG   polymer 1 1 41 ? ? ? 
PRD_000935 C29 C29 C 0 1 N N N -2.696 -4.445 -15.013 -8.314 3.861  0.156  LEU 5 CD1  polymer 1 1 42 ? ? ? 
PRD_000935 C30 C30 C 0 1 N N N -1.941 -2.790 -13.280 -6.632 2.939  1.758  LEU 5 CD2  polymer 1 1 43 ? ? ? 
PRD_000935 O8  O8  O 0 1 N Y N 0.827  -4.285 -12.034 -8.841 -1.142 1.994  LEU 5 OXT  polymer 1 1 44 ? ? ? 
PRD_000935 H1  H1  H 0 1 N N N -0.125 5.649  -21.236 7.362  0.783  1.072  PHQ 1 H21  polymer 1 1 45 ? ? ? 
PRD_000935 H2  H2  H 0 1 N N N 0.156  6.560  -22.758 7.127  -0.631 2.127  PHQ 1 H22  polymer 1 1 46 ? ? ? 
PRD_000935 H3  H3  H 0 1 N N N -2.320 5.222  -20.711 8.937  0.709  -0.774 PHQ 1 H41  polymer 1 1 47 ? ? ? 
PRD_000935 H4  H4  H 0 1 N N N -4.707 4.888  -21.355 10.991 -0.306 -1.677 PHQ 1 H51  polymer 1 1 48 ? ? ? 
PRD_000935 H5  H5  H 0 1 N N N -5.347 4.862  -23.759 11.736 -2.508 -0.865 PHQ 1 H61  polymer 1 1 49 ? ? ? 
PRD_000935 H6  H6  H 0 1 N N N -3.646 5.179  -25.486 10.429 -3.695 0.851  PHQ 1 H71  polymer 1 1 50 ? ? ? 
PRD_000935 H7  H7  H 0 1 N N N -1.262 5.526  -24.855 8.379  -2.676 1.760  PHQ 1 H81  polymer 1 1 51 ? ? ? 
PRD_000935 H8  H8  H 0 1 N N N 1.876  2.193  -23.701 3.911  -1.176 -0.813 02Y 2 H    polymer 1 1 52 ? ? ? 
PRD_000935 H9  H9  H 0 1 N Y N 0.292  1.050  -21.450 2.469  -0.005 1.440  02Y 2 HA   polymer 1 1 53 ? ? ? 
PRD_000935 H10 H10 H 0 1 N N N 2.414  -0.717 -22.231 2.427  1.241  -1.345 02Y 2 HB1  polymer 1 1 54 ? ? ? 
PRD_000935 H11 H11 H 0 1 N N N 0.642  -0.878 -22.478 1.282  1.640  -0.042 02Y 2 HB2  polymer 1 1 55 ? ? ? 
PRD_000935 H12 H12 H 0 1 N N N 0.826  0.592  -24.485 3.170  2.349  1.401  02Y 2 H8   polymer 1 1 56 ? ? ? 
PRD_000935 H13 H13 H 0 1 N N N 2.608  0.633  -24.258 4.315  1.949  0.098  02Y 2 H9   polymer 1 1 57 ? ? ? 
PRD_000935 H14 H14 H 0 1 N N N -0.197 -1.752 -25.597 3.852  4.979  1.195  02Y 2 H42  polymer 1 1 58 ? ? ? 
PRD_000935 H15 H15 H 0 1 N N N 0.909  -3.160 -25.446 4.998  4.580  -0.108 02Y 2 H10  polymer 1 1 59 ? ? ? 
PRD_000935 H16 H16 H 0 1 N N N 0.961  0.457  -19.301 -0.096 0.039  0.617  VAL 3 H    polymer 1 1 60 ? ? ? 
PRD_000935 H17 H17 H 0 1 N N N 3.797  1.203  -18.640 -0.598 -2.101 -1.306 VAL 3 HA   polymer 1 1 61 ? ? ? 
PRD_000935 H18 H18 H 0 1 N N N 3.108  2.358  -16.712 -1.923 -3.426 0.379  VAL 3 HB   polymer 1 1 62 ? ? ? 
PRD_000935 H19 H19 H 0 0 N N N 1.876  4.304  -17.532 0.060  -4.462 1.448  VAL 3 HG11 polymer 1 1 63 ? ? ? 
PRD_000935 H20 H20 H 0 0 N N N 3.205  3.766  -18.614 0.379  -4.087 -0.263 VAL 3 HG12 polymer 1 1 64 ? ? ? 
PRD_000935 H21 H21 H 0 0 N N N 1.498  3.400  -19.037 1.037  -3.038 1.016  VAL 3 HG13 polymer 1 1 65 ? ? ? 
PRD_000935 H22 H22 H 0 0 N N N 0.791  2.768  -16.049 -2.244 -1.595 2.020  VAL 3 HG21 polymer 1 1 66 ? ? ? 
PRD_000935 H23 H23 H 0 0 N N N 0.256  1.610  -17.313 -1.472 -3.007 2.781  VAL 3 HG22 polymer 1 1 67 ? ? ? 
PRD_000935 H24 H24 H 0 0 N N N 1.296  1.047  -15.962 -0.495 -1.583 2.349  VAL 3 HG23 polymer 1 1 68 ? ? ? 
PRD_000935 H25 H25 H 0 1 N N N 3.806  -2.930 -16.921 -4.178 0.297  -2.124 PRO 4 HA   polymer 1 1 69 ? ? ? 
PRD_000935 H26 H26 H 0 1 N N N 4.910  -1.924 -14.402 -6.200 -1.577 -2.509 PRO 4 HB2  polymer 1 1 70 ? ? ? 
PRD_000935 H27 H27 H 0 1 N N N 5.597  -3.097 -15.576 -4.943 -1.215 -3.737 PRO 4 HB3  polymer 1 1 71 ? ? ? 
PRD_000935 H28 H28 H 0 1 N N N 6.553  -0.531 -15.233 -4.980 -3.473 -1.655 PRO 4 HG2  polymer 1 1 72 ? ? ? 
PRD_000935 H29 H29 H 0 1 N N N 6.693  -1.450 -16.770 -4.570 -3.570 -3.401 PRO 4 HG3  polymer 1 1 73 ? ? ? 
PRD_000935 H30 H30 H 0 1 N N N 5.448  0.249  -17.646 -2.476 -2.422 -3.094 PRO 4 HD2  polymer 1 1 74 ? ? ? 
PRD_000935 H31 H31 H 0 1 N N N 4.863  0.775  -16.031 -2.565 -3.396 -1.595 PRO 4 HD3  polymer 1 1 75 ? ? ? 
PRD_000935 H32 H32 H 0 1 N N N 2.165  -4.149 -15.544 -6.753 0.400  -1.354 LEU 5 H    polymer 1 1 76 ? ? ? 
PRD_000935 H33 H33 H 0 1 N N N 0.522  -2.188 -14.021 -6.571 0.384  1.560  LEU 5 HA   polymer 1 1 77 ? ? ? 
PRD_000935 H34 H34 H 0 1 N N N 0.001  -4.470 -15.564 -8.774 1.265  -0.358 LEU 5 HB2  polymer 1 1 78 ? ? ? 
PRD_000935 H35 H35 H 0 1 N N N -0.245 -5.001 -13.865 -8.841 1.451  1.411  LEU 5 HB3  polymer 1 1 79 ? ? ? 
PRD_000935 H36 H36 H 0 1 N N N -1.580 -2.711 -15.315 -6.647 2.602  -0.370 LEU 5 HG   polymer 1 1 80 ? ? ? 
PRD_000935 H37 H37 H 0 0 N N N -3.672 -3.938 -14.995 -9.037 3.950  0.966  LEU 5 HD11 polymer 1 1 81 ? ? ? 
PRD_000935 H38 H38 H 0 0 N N N -2.472 -4.772 -16.039 -7.737 4.783  0.081  LEU 5 HD12 polymer 1 1 82 ? ? ? 
PRD_000935 H39 H39 H 0 0 N N N -2.725 -5.320 -14.347 -8.839 3.684  -0.783 LEU 5 HD13 polymer 1 1 83 ? ? ? 
PRD_000935 H40 H40 H 0 0 N N N -2.951 -2.357 -13.341 -6.056 3.861  1.683  LEU 5 HD21 polymer 1 1 84 ? ? ? 
PRD_000935 H41 H41 H 0 0 N N N -1.897 -3.502 -12.443 -7.356 3.028  2.568  LEU 5 HD22 polymer 1 1 85 ? ? ? 
PRD_000935 H42 H42 H 0 0 N N N -1.207 -1.987 -13.117 -5.960 2.106  1.961  LEU 5 HD23 polymer 1 1 86 ? ? ? 
PRD_000935 H43 H43 H 0 1 N Y N 1.395  -4.846 -11.519 -9.333 -1.969 2.097  LEU 5 HXT  polymer 1 1 87 ? ? ? 
# 
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_000935 C1  O1  DOUB N N 1  
PRD_000935 C1  O2  SING N N 2  
PRD_000935 O2  C2  SING N N 3  
PRD_000935 C2  C3  SING N N 4  
PRD_000935 C2  H1  SING N N 5  
PRD_000935 C2  H2  SING N N 6  
PRD_000935 C3  C4  DOUB Y N 7  
PRD_000935 C3  C8  SING Y N 8  
PRD_000935 C4  C5  SING Y N 9  
PRD_000935 C4  H3  SING N N 10 
PRD_000935 C5  C6  DOUB Y N 11 
PRD_000935 C5  H4  SING N N 12 
PRD_000935 C6  C7  SING Y N 13 
PRD_000935 C6  H5  SING N N 14 
PRD_000935 C7  C8  DOUB Y N 15 
PRD_000935 C7  H6  SING N N 16 
PRD_000935 C8  H7  SING N N 17 
PRD_000935 N1  C9  SING N N 18 
PRD_000935 N1  H8  SING N N 19 
PRD_000935 C9  C14 SING N N 20 
PRD_000935 C9  H9  SING N N 21 
PRD_000935 C10 C9  SING N N 22 
PRD_000935 C10 H10 SING N N 23 
PRD_000935 C10 H11 SING N N 24 
PRD_000935 C11 C10 SING N N 25 
PRD_000935 C11 H12 SING N N 26 
PRD_000935 C11 H13 SING N N 27 
PRD_000935 C12 C11 SING N N 28 
PRD_000935 O3  C14 DOUB N N 29 
PRD_000935 O4  C12 DOUB N N 30 
PRD_000935 C13 C12 SING N N 31 
PRD_000935 C13 N2  SING N N 32 
PRD_000935 C13 H14 SING N N 33 
PRD_000935 N2  N3  TRIP N N 34 
PRD_000935 C13 H15 SING N N 35 
PRD_000935 N4  C15 SING N N 36 
PRD_000935 N4  H16 SING N N 37 
PRD_000935 C15 C16 SING N N 38 
PRD_000935 C15 C17 SING N N 39 
PRD_000935 C15 H17 SING N N 40 
PRD_000935 C16 O5  DOUB N N 41 
PRD_000935 C17 C18 SING N N 42 
PRD_000935 C17 C19 SING N N 43 
PRD_000935 C17 H18 SING N N 44 
PRD_000935 C18 H19 SING N N 45 
PRD_000935 C18 H20 SING N N 46 
PRD_000935 C18 H21 SING N N 47 
PRD_000935 C19 H22 SING N N 48 
PRD_000935 C19 H23 SING N N 49 
PRD_000935 C19 H24 SING N N 50 
PRD_000935 N5  C20 SING N N 51 
PRD_000935 N5  C24 SING N N 52 
PRD_000935 C20 C21 SING N N 53 
PRD_000935 C20 C22 SING N N 54 
PRD_000935 C20 H25 SING N N 55 
PRD_000935 C21 O6  DOUB N N 56 
PRD_000935 C22 C23 SING N N 57 
PRD_000935 C22 H26 SING N N 58 
PRD_000935 C22 H27 SING N N 59 
PRD_000935 C23 C24 SING N N 60 
PRD_000935 C23 H28 SING N N 61 
PRD_000935 C23 H29 SING N N 62 
PRD_000935 C24 H30 SING N N 63 
PRD_000935 C24 H31 SING N N 64 
PRD_000935 N6  C25 SING N N 65 
PRD_000935 N6  H32 SING N N 66 
PRD_000935 C25 C26 SING N N 67 
PRD_000935 C25 C27 SING N N 68 
PRD_000935 C25 H33 SING N N 69 
PRD_000935 C26 O7  DOUB N N 70 
PRD_000935 C26 O8  SING N N 71 
PRD_000935 C27 C28 SING N N 72 
PRD_000935 C27 H34 SING N N 73 
PRD_000935 C27 H35 SING N N 74 
PRD_000935 C28 C29 SING N N 75 
PRD_000935 C28 C30 SING N N 76 
PRD_000935 C28 H36 SING N N 77 
PRD_000935 C29 H37 SING N N 78 
PRD_000935 C29 H38 SING N N 79 
PRD_000935 C29 H39 SING N N 80 
PRD_000935 C30 H40 SING N N 81 
PRD_000935 C30 H41 SING N N 82 
PRD_000935 C30 H42 SING N N 83 
PRD_000935 O8  H43 SING N N 84 
PRD_000935 C1  N1  SING N N 85 
PRD_000935 C14 N4  SING N N 86 
PRD_000935 C16 N5  SING N N 87 
PRD_000935 C21 N6  SING N N 88 
# 
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_000935 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)C[N+]#N)C(C)C)CCC2"                                                                                                                                                                    
PRD_000935 InChI            InChI                1.03  "InChI=1S/C30H42N6O8/c1-18(2)15-23(29(41)42)33-27(39)24-11-8-14-36(24)28(40)25(19(3)4)35-26(38)22(13-12-21(37)16-32-31)34-30(43)44-17-20-9-6-5-7-10-20/h5-7,9-10,18-19,22-25H,8,11-17H2,1-4H3,(H3-,33,34,35,38,39,41,42,43)/p+1/t22-,23-,24+,25?/m0/s1" 
PRD_000935 InChIKey         InChI                1.03  GKZQWVPVFINJCA-YTGPUZKVSA-O                                                                                                                                                                                                                             
PRD_000935 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2)C(C)C)C(O)=O"                                                                                                                                                    
PRD_000935 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)[CH](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2)C(C)C)C(O)=O"                                                                                                                                                          
PRD_000935 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2"                                                                                                                                                    
PRD_000935 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2"                                                                                                                                                                      
# 
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_000935 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine"                                                                                                                                              
PRD_000935 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-6-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2,6-bis(oxidanylidene)-5-(phenylmethoxycarbonylamino)hexane-1-diazonium" 
# 
