data_PRDCC_002331
# 
_chem_comp.id                                    PRD_002331 
_chem_comp.name                                  "Chymostatin A (bound form)" 
_chem_comp.formula                               "C31 H43 N7 O6" 
_chem_comp.formula_weight                        609.716 
_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_002331 N1  N1  N 0 1 N N N ?      ?      ?      -4.451 -1.099 0.632  PHE 1 N    polymer 1 1 1  ? ? ? 
PRD_002331 C1  C1  C 0 1 N N S ?      ?      ?      -5.819 -1.387 0.191  PHE 1 CA   polymer 1 1 2  ? ? ? 
PRD_002331 C2  C2  C 0 1 N N N ?      ?      ?      -6.055 -2.875 0.224  PHE 1 C    polymer 1 1 3  ? ? ? 
PRD_002331 O1  O1  O 0 1 N N N ?      ?      ?      -5.172 -3.619 0.580  PHE 1 O    polymer 1 1 4  ? ? ? 
PRD_002331 C3  C3  C 0 1 N N N ?      ?      ?      -6.812 -0.692 1.125  PHE 1 CB   polymer 1 1 5  ? ? ? 
PRD_002331 C4  C4  C 0 1 Y N N ?      ?      ?      -6.658 0.802  0.999  PHE 1 CG   polymer 1 1 6  ? ? ? 
PRD_002331 C5  C5  C 0 1 Y N N ?      ?      ?      -7.404 1.498  0.066  PHE 1 CD1  polymer 1 1 7  ? ? ? 
PRD_002331 C6  C6  C 0 1 Y N N ?      ?      ?      -5.776 1.478  1.822  PHE 1 CD2  polymer 1 1 8  ? ? ? 
PRD_002331 C7  C7  C 0 1 Y N N ?      ?      ?      -7.263 2.868  -0.049 PHE 1 CE1  polymer 1 1 9  ? ? ? 
PRD_002331 C8  C8  C 0 1 Y N N ?      ?      ?      -5.635 2.848  1.707  PHE 1 CE2  polymer 1 1 10 ? ? ? 
PRD_002331 C9  C9  C 0 1 Y N N ?      ?      ?      -6.377 3.543  0.770  PHE 1 CZ   polymer 1 1 11 ? ? ? 
PRD_002331 O2  O2  O 0 1 N Y N ?      ?      ?      -7.246 -3.373 -0.141 PHE 1 OXT  polymer 1 1 12 ? ? ? 
PRD_002331 N2  N2  N 0 1 N N N 23.533 13.216 3.512  -1.896 3.078  -1.842 CSI 2 NE   polymer 1 1 13 ? ? ? 
PRD_002331 C10 C10 C 0 1 N N N 23.205 11.877 3.900  -0.835 2.795  -0.995 CSI 2 CD2  polymer 1 1 14 ? ? ? 
PRD_002331 C11 C11 C 0 1 N N N 23.588 14.305 4.475  -2.197 2.101  -2.901 CSI 2 CD1  polymer 1 1 15 ? ? ? 
PRD_002331 N3  N3  N 0 1 N N N 23.170 11.082 2.712  0.021  3.711  -0.639 CSI 2 NH   polymer 1 1 16 ? ? ? 
PRD_002331 C12 C12 C 0 1 N N R 23.005 12.545 6.135  -0.964 0.415  -1.529 CSI 2 CB   polymer 1 1 17 ? ? ? 
PRD_002331 C13 C13 C 0 1 N N N 24.093 13.514 5.685  -2.273 0.705  -2.273 CSI 2 CG1  polymer 1 1 18 ? ? ? 
PRD_002331 N4  N4  N 0 1 N N N 22.957 11.413 5.231  -0.734 1.487  -0.548 CSI 2 NG2  polymer 1 1 19 ? ? ? 
PRD_002331 N5  N5  N 0 1 N N N 21.948 11.575 7.913  -2.177 -0.880 0.154  CSI 2 N    polymer 1 1 20 ? ? ? 
PRD_002331 C14 C14 C 0 1 N N S 23.305 11.999 7.542  -1.072 -0.929 -0.806 CSI 2 CA   polymer 1 1 21 ? ? ? 
PRD_002331 C15 C15 C 0 1 N N N 24.002 12.896 8.575  0.216  -1.211 -0.076 CSI 2 C    polymer 1 1 22 ? ? ? 
PRD_002331 O3  O3  O 0 1 N N N 25.189 13.220 8.467  0.211  -1.357 1.128  CSI 2 O    polymer 1 1 23 ? ? ? 
PRD_002331 O4  O4  O 0 1 N N N ?      ?      ?      -3.652 -1.424 -1.414 CSI 2 O3   polymer 1 1 24 ? ? ? 
PRD_002331 C16 C16 C 0 1 N N N ?      ?      ?      -3.435 -1.144 -0.251 CSI 2 C7   polymer 1 1 25 ? ? ? 
PRD_002331 N6  N6  N 0 1 N N N 23.254 13.303 9.601  1.373  -1.302 -0.761 LEU 3 N    polymer 1 1 26 ? ? ? 
PRD_002331 C17 C17 C 0 1 N N S 23.799 14.175 10.638 2.639  -1.465 -0.042 LEU 3 CA   polymer 1 1 27 ? ? ? 
PRD_002331 C18 C18 C 0 1 N N N 24.755 13.377 11.512 3.758  -0.864 -0.853 LEU 3 C    polymer 1 1 28 ? ? ? 
PRD_002331 O5  O5  O 0 1 N N N 24.538 12.207 11.830 3.576  -0.573 -2.016 LEU 3 O    polymer 1 1 29 ? ? ? 
PRD_002331 C19 C19 C 0 1 N N N 22.686 14.798 11.473 2.912  -2.954 0.178  LEU 3 CB   polymer 1 1 30 ? ? ? 
PRD_002331 C20 C20 C 0 1 N N N 21.917 16.013 10.966 4.153  -3.121 1.057  LEU 3 CG   polymer 1 1 31 ? ? ? 
PRD_002331 C21 C21 C 0 1 N N N 22.274 16.389 9.537  3.861  -2.580 2.458  LEU 3 CD1  polymer 1 1 32 ? ? ? 
PRD_002331 C22 C22 C 0 1 N N N 20.410 15.776 11.052 4.518  -4.604 1.148  LEU 3 CD2  polymer 1 1 33 ? ? ? 
PRD_002331 N7  N7  N 0 1 N N N 25.860 13.985 11.936 4.962  -0.648 -0.285 PHL 4 N    polymer 1 1 34 ? ? ? 
PRD_002331 C23 C23 C 0 1 N N S 26.731 13.214 12.826 6.015  0.035  -1.039 PHL 4 CA   polymer 1 1 35 ? ? ? 
PRD_002331 C24 C24 C 0 1 N N N 26.734 13.843 14.215 6.767  -0.981 -1.900 PHL 4 C    polymer 1 1 36 ? ? ? 
PRD_002331 O6  O6  O 0 1 N N N 27.318 13.310 15.162 7.449  -1.910 -1.055 PHL 4 O    polymer 1 1 37 ? ? ? 
PRD_002331 C25 C25 C 0 1 N N N 28.125 13.144 12.244 6.991  0.699  -0.064 PHL 4 CB   polymer 1 1 38 ? ? ? 
PRD_002331 C26 C26 C 0 1 Y N N 28.461 12.056 11.248 6.278  1.785  0.698  PHL 4 CG   polymer 1 1 39 ? ? ? 
PRD_002331 C27 C27 C 0 1 Y N N 29.486 12.280 10.330 5.646  1.491  1.893  PHL 4 CD1  polymer 1 1 40 ? ? ? 
PRD_002331 C28 C28 C 0 1 Y N N 27.803 10.841 11.212 6.259  3.077  0.207  PHL 4 CD2  polymer 1 1 41 ? ? ? 
PRD_002331 C29 C29 C 0 1 Y N N 29.844 11.321 9.404  4.992  2.487  2.592  PHL 4 CE1  polymer 1 1 42 ? ? ? 
PRD_002331 C30 C30 C 0 1 Y N N 28.154 9.874  10.287 5.605  4.074  0.907  PHL 4 CE2  polymer 1 1 43 ? ? ? 
PRD_002331 C31 C31 C 0 1 Y N N 29.173 10.107 9.378  4.969  3.778  2.098  PHL 4 CZ   polymer 1 1 44 ? ? ? 
PRD_002331 H1  H1  H 0 1 N N N ?      ?      ?      -4.278 -0.872 1.560  PHE 1 H    polymer 1 1 45 ? ? ? 
PRD_002331 H2  H2  H 0 1 N N N ?      ?      ?      -5.957 -1.019 -0.825 PHE 1 HA   polymer 1 1 46 ? ? ? 
PRD_002331 H3  H3  H 0 1 N N N ?      ?      ?      -7.828 -0.977 0.851  PHE 1 HB2  polymer 1 1 47 ? ? ? 
PRD_002331 H4  H4  H 0 1 N N N ?      ?      ?      -6.615 -0.992 2.154  PHE 1 HB3  polymer 1 1 48 ? ? ? 
PRD_002331 H5  H5  H 0 1 N N N ?      ?      ?      -8.096 0.971  -0.574 PHE 1 HD1  polymer 1 1 49 ? ? ? 
PRD_002331 H6  H6  H 0 1 N N N ?      ?      ?      -5.198 0.935  2.555  PHE 1 HD2  polymer 1 1 50 ? ? ? 
PRD_002331 H7  H7  H 0 1 N N N ?      ?      ?      -7.844 3.412  -0.779 PHE 1 HE1  polymer 1 1 51 ? ? ? 
PRD_002331 H8  H8  H 0 1 N N N ?      ?      ?      -4.947 3.376  2.350  PHE 1 HE2  polymer 1 1 52 ? ? ? 
PRD_002331 H9  H9  H 0 1 N N N ?      ?      ?      -6.266 4.614  0.680  PHE 1 HZ   polymer 1 1 53 ? ? ? 
PRD_002331 H10 H10 H 0 1 N Y N ?      ?      ?      -7.350 -4.334 -0.103 PHE 1 HXT  polymer 1 1 54 ? ? ? 
PRD_002331 H11 H11 H 0 1 N N N 23.730 13.408 2.551  -2.422 3.886  -1.738 CSI 2 HE   polymer 1 1 55 ? ? ? 
PRD_002331 H12 H12 H 0 0 N N N 24.294 15.092 4.171  -3.152 2.346  -3.365 CSI 2 HD13 polymer 1 1 56 ? ? ? 
PRD_002331 H13 H13 H 0 0 N N N 22.598 14.750 4.655  -1.407 2.122  -3.652 CSI 2 HD12 polymer 1 1 57 ? ? ? 
PRD_002331 H14 H14 H 0 1 N N N 22.946 10.127 2.907  0.754  3.485  -0.045 CSI 2 HH   polymer 1 1 58 ? ? ? 
PRD_002331 H15 H15 H 0 1 N N N 22.036 13.066 6.149  -0.139 0.386  -2.240 CSI 2 HB   polymer 1 1 59 ? ? ? 
PRD_002331 H16 H16 H 0 0 N N N 24.996 12.951 5.407  -3.107 0.666  -1.572 CSI 2 HG13 polymer 1 1 60 ? ? ? 
PRD_002331 H17 H17 H 0 0 N N N 24.331 14.207 6.505  -2.420 -0.039 -3.056 CSI 2 HG12 polymer 1 1 61 ? ? ? 
PRD_002331 H18 H18 H 0 1 N N N 22.780 10.465 5.494  -0.518 1.286  0.377  CSI 2 HG2  polymer 1 1 62 ? ? ? 
PRD_002331 H19 H19 H 0 1 N N N 21.809 11.842 8.867  -2.003 -0.657 1.082  CSI 2 H    polymer 1 1 63 ? ? ? 
PRD_002331 H20 H20 H 0 1 N N N 23.924 11.098 7.419  -1.258 -1.719 -1.533 CSI 2 HCA  polymer 1 1 64 ? ? ? 
PRD_002331 H21 H21 H 0 1 N N N 22.301 13.005 9.662  1.368  -1.259 -1.730 LEU 3 H    polymer 1 1 65 ? ? ? 
PRD_002331 H22 H22 H 0 1 N N N 24.366 14.988 10.161 2.577  -0.961 0.922  LEU 3 HA   polymer 1 1 66 ? ? ? 
PRD_002331 H23 H23 H 0 1 N N N 21.943 14.006 11.646 2.054  -3.412 0.670  LEU 3 HB2  polymer 1 1 67 ? ? ? 
PRD_002331 H24 H24 H 0 1 N N N 23.139 15.091 12.431 3.081  -3.439 -0.784 LEU 3 HB3  polymer 1 1 68 ? ? ? 
PRD_002331 H25 H25 H 0 1 N N N 22.164 16.866 11.615 4.985  -2.568 0.620  LEU 3 HG   polymer 1 1 69 ? ? ? 
PRD_002331 H26 H26 H 0 0 N N N 21.688 17.269 9.232  4.767  -2.631 3.063  LEU 3 HD11 polymer 1 1 70 ? ? ? 
PRD_002331 H27 H27 H 0 0 N N N 23.347 16.624 9.477  3.530  -1.544 2.386  LEU 3 HD12 polymer 1 1 71 ? ? ? 
PRD_002331 H28 H28 H 0 0 N N N 22.045 15.546 8.868  3.080  -3.181 2.924  LEU 3 HD13 polymer 1 1 72 ? ? ? 
PRD_002331 H29 H29 H 0 0 N N N 19.877 16.664 10.682 4.726  -4.989 0.150  LEU 3 HD21 polymer 1 1 73 ? ? ? 
PRD_002331 H30 H30 H 0 0 N N N 20.140 14.904 10.438 5.402  -4.722 1.775  LEU 3 HD22 polymer 1 1 74 ? ? ? 
PRD_002331 H31 H31 H 0 0 N N N 20.128 15.589 12.099 3.687  -5.157 1.585  LEU 3 HD23 polymer 1 1 75 ? ? ? 
PRD_002331 H32 H32 H 0 1 N N N 26.084 14.920 11.661 5.130  -0.946 0.623  PHL 4 H    polymer 1 1 76 ? ? ? 
PRD_002331 H33 H33 H 0 1 N N N 26.339 12.190 12.913 5.569  0.795  -1.680 PHL 4 HA   polymer 1 1 77 ? ? ? 
PRD_002331 H34 H34 H 0 1 N N N 27.176 14.844 14.102 6.059  -1.517 -2.532 PHL 4 HC1  polymer 1 1 78 ? ? ? 
PRD_002331 H35 H35 H 0 1 N N N 25.680 13.939 14.515 7.492  -0.461 -2.527 PHL 4 HC2  polymer 1 1 79 ? ? ? 
PRD_002331 H36 H36 H 0 1 N N N 27.211 13.843 15.941 7.948  -2.585 -1.535 PHL 4 HO   polymer 1 1 80 ? ? ? 
PRD_002331 H37 H37 H 0 1 N N N 28.312 14.105 11.743 7.370  -0.047 0.634  PHL 4 HB2  polymer 1 1 81 ? ? ? 
PRD_002331 H38 H38 H 0 1 N N N 28.820 13.030 13.089 7.822  1.131  -0.621 PHL 4 HB3  polymer 1 1 82 ? ? ? 
PRD_002331 H39 H39 H 0 1 N N N 30.011 13.224 10.344 5.664  0.482  2.279  PHL 4 HD1  polymer 1 1 83 ? ? ? 
PRD_002331 H40 H40 H 0 1 N N N 27.006 10.644 11.914 6.757  3.308  -0.723 PHL 4 HD2  polymer 1 1 84 ? ? ? 
PRD_002331 H41 H41 H 0 1 N N N 30.643 11.515 8.703  4.498  2.257  3.525  PHL 4 HE1  polymer 1 1 85 ? ? ? 
PRD_002331 H42 H42 H 0 1 N N N 27.629 8.930  10.273 5.591  5.083  0.523  PHL 4 HE2  polymer 1 1 86 ? ? ? 
PRD_002331 H43 H43 H 0 1 N N N 29.443 9.351  8.656  4.458  4.557  2.645  PHL 4 HZ   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_002331 N1  C1  SING N N 1  
PRD_002331 N1  H1  SING N N 2  
PRD_002331 C1  C2  SING N N 3  
PRD_002331 C1  C3  SING N N 4  
PRD_002331 C1  H2  SING N N 5  
PRD_002331 C2  O1  DOUB N N 6  
PRD_002331 C2  O2  SING N N 7  
PRD_002331 C3  C4  SING N N 8  
PRD_002331 C3  H3  SING N N 9  
PRD_002331 C3  H4  SING N N 10 
PRD_002331 C4  C5  DOUB Y N 11 
PRD_002331 C4  C6  SING Y N 12 
PRD_002331 C5  C7  SING Y N 13 
PRD_002331 C5  H5  SING N N 14 
PRD_002331 C6  C8  DOUB Y N 15 
PRD_002331 C6  H6  SING N N 16 
PRD_002331 C7  C9  DOUB Y N 17 
PRD_002331 C7  H7  SING N N 18 
PRD_002331 C8  C9  SING Y N 19 
PRD_002331 C8  H8  SING N N 20 
PRD_002331 C9  H9  SING N N 21 
PRD_002331 O2  H10 SING N N 22 
PRD_002331 N2  C10 SING N N 23 
PRD_002331 N2  C11 SING N N 24 
PRD_002331 N2  H11 SING N N 25 
PRD_002331 C10 N3  DOUB N N 26 
PRD_002331 C10 N4  SING N N 27 
PRD_002331 C11 C13 SING N N 28 
PRD_002331 C11 H12 SING N N 29 
PRD_002331 C11 H13 SING N N 30 
PRD_002331 N3  H14 SING N N 31 
PRD_002331 C12 C13 SING N N 32 
PRD_002331 C12 N4  SING N N 33 
PRD_002331 C12 C14 SING N N 34 
PRD_002331 C12 H15 SING N N 35 
PRD_002331 C13 H16 SING N N 36 
PRD_002331 C13 H17 SING N N 37 
PRD_002331 N4  H18 SING N N 38 
PRD_002331 N5  C14 SING N N 39 
PRD_002331 N5  H19 SING N N 40 
PRD_002331 C14 C15 SING N N 41 
PRD_002331 C14 H20 SING N N 42 
PRD_002331 C15 O3  DOUB N N 43 
PRD_002331 C16 O4  DOUB N N 44 
PRD_002331 N5  C16 SING N N 45 
PRD_002331 N6  C17 SING N N 46 
PRD_002331 N6  H21 SING N N 47 
PRD_002331 C17 C18 SING N N 48 
PRD_002331 C17 C19 SING N N 49 
PRD_002331 C17 H22 SING N N 50 
PRD_002331 C18 O5  DOUB N N 51 
PRD_002331 C19 C20 SING N N 52 
PRD_002331 C19 H23 SING N N 53 
PRD_002331 C19 H24 SING N N 54 
PRD_002331 C20 C21 SING N N 55 
PRD_002331 C20 C22 SING N N 56 
PRD_002331 C20 H25 SING N N 57 
PRD_002331 C21 H26 SING N N 58 
PRD_002331 C21 H27 SING N N 59 
PRD_002331 C21 H28 SING N N 60 
PRD_002331 C22 H29 SING N N 61 
PRD_002331 C22 H30 SING N N 62 
PRD_002331 C22 H31 SING N N 63 
PRD_002331 N7  C23 SING N N 64 
PRD_002331 N7  H32 SING N N 65 
PRD_002331 C23 C24 SING N N 66 
PRD_002331 C23 C25 SING N N 67 
PRD_002331 C23 H33 SING N N 68 
PRD_002331 C24 O6  SING N N 69 
PRD_002331 C24 H34 SING N N 70 
PRD_002331 C24 H35 SING N N 71 
PRD_002331 O6  H36 SING N N 72 
PRD_002331 C25 C26 SING N N 73 
PRD_002331 C25 H37 SING N N 74 
PRD_002331 C25 H38 SING N N 75 
PRD_002331 C26 C27 DOUB Y N 76 
PRD_002331 C26 C28 SING Y N 77 
PRD_002331 C27 C29 SING Y N 78 
PRD_002331 C27 H39 SING N N 79 
PRD_002331 C28 C30 DOUB Y N 80 
PRD_002331 C28 H40 SING N N 81 
PRD_002331 C29 C31 DOUB Y N 82 
PRD_002331 C29 H41 SING N N 83 
PRD_002331 C30 C31 SING Y N 84 
PRD_002331 C30 H42 SING N N 85 
PRD_002331 C31 H43 SING N N 86 
PRD_002331 N1  C16 SING N N 87 
PRD_002331 C15 N6  SING N N 88 
PRD_002331 C18 N7  SING N N 89 
# 
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_002331 InChI            InChI                1.06  "InChI=1S/C31H43N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,19,22-26,39H,13-18H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23+,24-,25?,26-/m0/s1" 
PRD_002331 InChIKey         InChI                1.06  WWGFZZYPXWHLAT-AIRDJILKSA-N                                                                                                                                                                                                                                                  
PRD_002331 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(Cc1ccccc1)C(O)=O)[C@H]2CCNC(=N)N2)C(=O)N[C@H](CO)Cc3ccccc3"                                                                                                                                                                               
PRD_002331 SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)NC(Cc1ccccc1)C(O)=O)[CH]2CCNC(=N)N2)C(=O)N[CH](CO)Cc3ccccc3"                                                                                                                                                                                    
PRD_002331 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/NCC[C@@H](N1)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)CO)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O"                                                                                                                                                                 
PRD_002331 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(C2CCNC(=N)N2)NC(=O)NC(Cc3ccccc3)C(=O)O"                                                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002331 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[[(1~{S})-1-[(4~{R})-2-azanylidene-1,3-diazinan-4-yl]-2-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid" 
# 
