data_PRDCC_000558
# 
_chem_comp.id                                    PRD_000558 
_chem_comp.name                                  "Chymostatin A" 
_chem_comp.formula                               "C31 H41 N7 O6" 
_chem_comp.formula_weight                        607.701 
_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_000558 N1  N1  N 0 1 N N N 6.344  -8.673  55.533 -4.644 0.336  0.709  PHE 1 N    polymer 1 1 1  ? ? ? 
PRD_000558 C1  C1  C 0 1 N N S 7.010  -9.985  55.256 -5.977 0.552  0.141  PHE 1 CA   polymer 1 1 2  ? ? ? 
PRD_000558 C2  C2  C 0 1 N N N 6.686  -10.218 53.756 -6.383 1.989  0.345  PHE 1 C    polymer 1 1 3  ? ? ? 
PRD_000558 O1  O1  O 0 1 N N N 6.312  -11.184 53.398 -5.635 2.754  0.907  PHE 1 O    polymer 1 1 4  ? ? ? 
PRD_000558 C3  C3  C 0 1 N N N 6.380  -10.981 56.286 -6.984 -0.366 0.838  PHE 1 CB   polymer 1 1 5  ? ? ? 
PRD_000558 C4  C4  C 0 1 Y N N 4.836  -11.071 56.508 -6.649 -1.803 0.533  PHE 1 CG   polymer 1 1 6  ? ? ? 
PRD_000558 C5  C5  C 0 1 Y N N 3.875  -10.710 55.505 -5.789 -2.503 1.358  PHE 1 CD1  polymer 1 1 7  ? ? ? 
PRD_000558 C6  C6  C 0 1 Y N N 4.369  -11.545 57.773 -7.206 -2.423 -0.570 PHE 1 CD2  polymer 1 1 8  ? ? ? 
PRD_000558 C7  C7  C 0 1 Y N N 2.482  -10.823 55.770 -5.481 -3.821 1.077  PHE 1 CE1  polymer 1 1 9  ? ? ? 
PRD_000558 C8  C8  C 0 1 Y N N 2.973  -11.656 58.037 -6.898 -3.741 -0.851 PHE 1 CE2  polymer 1 1 10 ? ? ? 
PRD_000558 C9  C9  C 0 1 Y N N 2.031  -11.296 57.037 -6.034 -4.439 -0.028 PHE 1 CZ   polymer 1 1 11 ? ? ? 
PRD_000558 O2  O2  O 0 1 N Y N 6.860  -9.290  52.919 -7.575 2.420  -0.098 PHE 1 OXT  polymer 1 1 12 ? ? ? 
PRD_000558 N2  N2  N 0 1 N N N 8.523  -4.442  52.332 -0.283 4.715  -1.388 CSI 2 NE   polymer 1 1 13 ? ? ? 
PRD_000558 C10 C10 C 0 1 N N N 9.167  -5.479  52.945 0.761  3.855  -1.081 CSI 2 CD2  polymer 1 1 14 ? ? ? 
PRD_000558 C11 C11 C 0 1 N N N 7.840  -3.393  53.103 -1.544 4.541  -0.650 CSI 2 CD1  polymer 1 1 15 ? ? ? 
PRD_000558 N3  N3  N 0 1 N N N 10.008 -6.299  52.290 1.986  4.280  -0.956 CSI 2 NH   polymer 1 1 16 ? ? ? 
PRD_000558 C12 C12 C 0 1 N N R 8.320  -4.742  55.116 -0.788 2.213  -0.146 CSI 2 CB   polymer 1 1 17 ? ? ? 
PRD_000558 C13 C13 C 0 1 N N N 7.221  -3.972  54.350 -1.940 3.061  -0.698 CSI 2 CG1  polymer 1 1 18 ? ? ? 
PRD_000558 N4  N4  N 0 1 N N N 9.011  -5.799  54.283 0.430  2.519  -0.912 CSI 2 NG2  polymer 1 1 19 ? ? ? 
PRD_000558 N5  N5  N 0 1 N N N 6.846  -6.500  56.092 -2.321 0.420  0.501  CSI 2 N    polymer 1 1 20 ? ? ? 
PRD_000558 C14 C14 C 0 1 N N S 7.786  -5.415  56.416 -1.128 0.729  -0.292 CSI 2 CA   polymer 1 1 21 ? ? ? 
PRD_000558 C15 C15 C 0 1 N N N 7.106  -4.316  57.238 0.030  -0.102 0.199  CSI 2 C    polymer 1 1 22 ? ? ? 
PRD_000558 O3  O3  O 0 1 N N N 5.878  -4.135  57.176 0.014  -0.563 1.321  CSI 2 O    polymer 1 1 23 ? ? ? 
PRD_000558 O4  O4  O 0 1 N N N 8.457  -7.972  55.872 -3.664 1.055  -1.150 CSI 2 O3   polymer 1 1 24 ? ? ? 
PRD_000558 C16 C16 C 0 1 N N N 7.236  -7.729  55.833 -3.547 0.619  -0.021 CSI 2 C7   polymer 1 1 25 ? ? ? 
PRD_000558 N6  N6  N 0 1 N N N 7.953  -3.608  57.953 1.084  -0.333 -0.609 LEU 3 N    polymer 1 1 26 ? ? ? 
PRD_000558 C17 C17 C 0 1 N N S 7.623  -2.452  58.818 2.168  -1.213 -0.166 LEU 3 CA   polymer 1 1 27 ? ? ? 
PRD_000558 C18 C18 C 0 1 N N N 6.277  -2.519  59.624 3.421  -0.895 -0.940 LEU 3 C    polymer 1 1 28 ? ? ? 
PRD_000558 O5  O5  O 0 1 N N N 5.474  -1.565  59.640 3.346  -0.324 -2.007 LEU 3 O    polymer 1 1 29 ? ? ? 
PRD_000558 C19 C19 C 0 1 N N N 7.502  -1.198  57.918 1.774  -2.671 -0.410 LEU 3 CB   polymer 1 1 30 ? ? ? 
PRD_000558 C20 C20 C 0 1 N N N 8.727  -0.943  57.023 2.911  -3.589 0.042  LEU 3 CG   polymer 1 1 31 ? ? ? 
PRD_000558 C21 C21 C 0 1 N N N 8.564  0.287   56.131 3.065  -3.499 1.562  LEU 3 CD1  polymer 1 1 32 ? ? ? 
PRD_000558 C22 C22 C 0 1 N N N 10.016 -0.696  57.815 2.590  -5.031 -0.353 LEU 3 CD2  polymer 1 1 33 ? ? ? 
PRD_000558 N7  N7  N 0 1 N N N 5.953  -3.643  60.309 4.625  -1.245 -0.446 PHA 4 N    polymer 1 1 34 ? ? ? 
PRD_000558 C23 C23 C 0 1 N N S 4.659  -3.793  61.096 5.849  -0.812 -1.125 PHA 4 CA   polymer 1 1 35 ? ? ? 
PRD_000558 C24 C24 C 0 1 N N N 4.601  -2.646  62.161 6.181  -1.783 -2.229 PHA 4 C    polymer 1 1 36 ? ? ? 
PRD_000558 O6  O6  O 0 1 N N N 4.216  -2.803  63.741 5.469  -2.737 -2.428 PHA 4 O    polymer 1 1 37 ? ? ? 
PRD_000558 C25 C25 C 0 1 N N N 4.583  -5.177  61.702 7.002  -0.770 -0.120 PHA 4 CB   polymer 1 1 38 ? ? ? 
PRD_000558 C26 C26 C 0 1 Y N N 4.818  -6.260  60.658 6.726  0.289  0.917  PHA 4 CG   polymer 1 1 39 ? ? ? 
PRD_000558 C27 C27 C 0 1 Y N N 5.909  -7.123  60.849 6.038  -0.037 2.071  PHA 4 CD1  polymer 1 1 40 ? ? ? 
PRD_000558 C28 C28 C 0 1 Y N N 3.961  -6.406  59.502 7.166  1.584  0.717  PHA 4 CD2  polymer 1 1 41 ? ? ? 
PRD_000558 C29 C29 C 0 1 Y N N 6.182  -8.149  59.908 5.784  0.934  3.022  PHA 4 CE1  polymer 1 1 42 ? ? ? 
PRD_000558 C30 C30 C 0 1 Y N N 4.234  -7.438  58.556 6.912  2.555  1.667  PHA 4 CE2  polymer 1 1 43 ? ? ? 
PRD_000558 C31 C31 C 0 1 Y N N 5.347  -8.303  58.769 6.220  2.230  2.819  PHA 4 CZ   polymer 1 1 44 ? ? ? 
PRD_000558 H1  H1  H 0 1 N N N 5.356  -8.524  55.497 -4.551 -0.008 1.611  PHE 1 H    polymer 1 1 45 ? ? ? 
PRD_000558 H2  H2  H 0 1 N N N 8.097  -9.919  55.408 -5.959 0.328  -0.925 PHE 1 HA   polymer 1 1 46 ? ? ? 
PRD_000558 H3  H3  H 0 1 N N N 6.707  -11.986 55.983 -6.938 -0.203 1.915  PHE 1 HB2  polymer 1 1 47 ? ? ? 
PRD_000558 H4  H4  H 0 1 N N N 6.818  -10.732 57.264 -7.988 -0.142 0.479  PHE 1 HB3  polymer 1 1 48 ? ? ? 
PRD_000558 H5  H5  H 0 1 N N N 4.211  -10.351 54.544 -5.357 -2.019 2.222  PHE 1 HD1  polymer 1 1 49 ? ? ? 
PRD_000558 H6  H6  H 0 1 N N N 5.081  -11.822 58.536 -7.881 -1.877 -1.212 PHE 1 HD2  polymer 1 1 50 ? ? ? 
PRD_000558 H7  H7  H 0 1 N N N 1.765  -10.550 55.010 -4.809 -4.367 1.722  PHE 1 HE1  polymer 1 1 51 ? ? ? 
PRD_000558 H8  H8  H 0 1 N N N 2.632  -12.014 58.997 -7.334 -4.225 -1.712 PHE 1 HE2  polymer 1 1 52 ? ? ? 
PRD_000558 H9  H9  H 0 1 N N N 0.973  -11.381 57.236 -5.794 -5.469 -0.248 PHE 1 HZ   polymer 1 1 53 ? ? ? 
PRD_000558 H10 H10 H 0 1 N Y N 6.623  -9.597  52.052 -7.791 3.349  0.056  PHE 1 HXT  polymer 1 1 54 ? ? ? 
PRD_000558 H11 H11 H 0 1 N N N 8.516  -4.395  51.333 -0.183 5.407  -2.060 CSI 2 HE   polymer 1 1 55 ? ? ? 
PRD_000558 H12 H12 H 0 0 N N N 8.569  -2.619  53.386 -1.407 4.850  0.386  CSI 2 HD13 polymer 1 1 56 ? ? ? 
PRD_000558 H13 H13 H 0 0 N N N 7.051  -2.943  52.482 -2.325 5.144  -1.113 CSI 2 HD12 polymer 1 1 57 ? ? ? 
PRD_000558 H14 H14 H 0 1 N N N 10.381 -7.008  52.888 2.697  3.655  -0.741 CSI 2 HH   polymer 1 1 58 ? ? ? 
PRD_000558 H15 H15 H 0 1 N N N 9.081  -4.008  55.421 -0.629 2.453  0.905  CSI 2 HB   polymer 1 1 59 ? ? ? 
PRD_000558 H16 H16 H 0 0 N N N 6.824  -3.162  54.980 -2.832 2.903  -0.092 CSI 2 HG13 polymer 1 1 60 ? ? ? 
PRD_000558 H17 H17 H 0 0 N N N 6.405  -4.658  54.078 -2.143 2.772  -1.729 CSI 2 HG12 polymer 1 1 61 ? ? ? 
PRD_000558 H18 H18 H 0 1 N N N 9.331  -6.664  54.670 0.982  1.813  -1.285 CSI 2 HG2  polymer 1 1 62 ? ? ? 
PRD_000558 H19 H19 H 0 1 N N N 5.868  -6.294  56.068 -2.228 0.073  1.402  CSI 2 H    polymer 1 1 63 ? ? ? 
PRD_000558 H20 H20 H 0 1 N N N 8.639  -5.815  56.984 -1.320 0.501  -1.340 CSI 2 HCA  polymer 1 1 64 ? ? ? 
PRD_000558 H21 H21 H 0 1 N N N 8.915  -3.877  57.908 1.124  0.083  -1.485 LEU 3 H    polymer 1 1 65 ? ? ? 
PRD_000558 H22 H22 H 0 1 N N N 8.443  -2.288  59.533 2.349  -1.058 0.898  LEU 3 HA   polymer 1 1 66 ? ? ? 
PRD_000558 H23 H23 H 0 1 N N N 6.622  -1.322  57.270 0.872  -2.903 0.157  LEU 3 HB2  polymer 1 1 67 ? ? ? 
PRD_000558 H24 H24 H 0 1 N N N 7.360  -0.321  58.566 1.585  -2.823 -1.472 LEU 3 HB3  polymer 1 1 68 ? ? ? 
PRD_000558 H25 H25 H 0 1 N N N 8.876  -1.823  56.380 3.840  -3.279 -0.436 LEU 3 HG   polymer 1 1 69 ? ? ? 
PRD_000558 H26 H26 H 0 0 N N N 9.467  0.418   55.517 2.160  -3.871 2.042  LEU 3 HD11 polymer 1 1 70 ? ? ? 
PRD_000558 H27 H27 H 0 0 N N N 7.691  0.151   55.475 3.917  -4.102 1.877  LEU 3 HD12 polymer 1 1 71 ? ? ? 
PRD_000558 H28 H28 H 0 0 N N N 8.416  1.178   56.759 3.229  -2.461 1.850  LEU 3 HD13 polymer 1 1 72 ? ? ? 
PRD_000558 H29 H29 H 0 0 N N N 10.848 -0.522  57.117 2.480  -5.095 -1.436 LEU 3 HD21 polymer 1 1 73 ? ? ? 
PRD_000558 H30 H30 H 0 0 N N N 9.887  0.186   58.459 3.400  -5.686 -0.031 LEU 3 HD22 polymer 1 1 74 ? ? ? 
PRD_000558 H31 H31 H 0 0 N N N 10.238 -1.575  58.438 1.661  -5.341 0.125  LEU 3 HD23 polymer 1 1 75 ? ? ? 
PRD_000558 H32 H32 H 0 1 N N N 6.595  -4.410  60.297 4.681  -1.783 0.359  PHA 4 H    polymer 1 1 76 ? ? ? 
PRD_000558 H33 H33 H 0 1 N N N 3.812  -3.662  60.407 5.699  0.181  -1.547 PHA 4 HA   polymer 1 1 77 ? ? ? 
PRD_000558 H34 H34 H 0 1 N N N 4.840  -1.651  61.816 7.056  -1.625 -2.842 PHA 4 HC   polymer 1 1 78 ? ? ? 
PRD_000558 H35 H35 H 0 1 N N N 5.349  -5.266  62.487 7.095  -1.740 0.368  PHA 4 HB2  polymer 1 1 79 ? ? ? 
PRD_000558 H36 H36 H 0 1 N N N 3.586  -5.318  62.145 7.930  -0.534 -0.641 PHA 4 HB3  polymer 1 1 80 ? ? ? 
PRD_000558 H37 H37 H 0 1 N N N 6.543  -7.005  61.716 5.698  -1.049 2.229  PHA 4 HD1  polymer 1 1 81 ? ? ? 
PRD_000558 H38 H38 H 0 1 N N N 3.123  -5.740  59.357 7.707  1.837  -0.183 PHA 4 HD2  polymer 1 1 82 ? ? ? 
PRD_000558 H39 H39 H 0 1 N N N 7.022  -8.811  60.057 5.246  0.680  3.923  PHA 4 HE1  polymer 1 1 83 ? ? ? 
PRD_000558 H40 H40 H 0 1 N N N 3.604  -7.563  57.688 7.256  3.567  1.511  PHA 4 HE2  polymer 1 1 84 ? ? ? 
PRD_000558 H41 H41 H 0 1 N N N 5.558  -9.086  58.055 6.021  2.989  3.562  PHA 4 HZ   polymer 1 1 85 ? ? ? 
# 
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_000558 N1  C1  SING N N 1  
PRD_000558 N1  H1  SING N N 2  
PRD_000558 C1  C2  SING N N 3  
PRD_000558 C1  C3  SING N N 4  
PRD_000558 C1  H2  SING N N 5  
PRD_000558 C2  O1  DOUB N N 6  
PRD_000558 C2  O2  SING N N 7  
PRD_000558 C3  C4  SING N N 8  
PRD_000558 C3  H3  SING N N 9  
PRD_000558 C3  H4  SING N N 10 
PRD_000558 C4  C5  DOUB Y N 11 
PRD_000558 C4  C6  SING Y N 12 
PRD_000558 C5  C7  SING Y N 13 
PRD_000558 C5  H5  SING N N 14 
PRD_000558 C6  C8  DOUB Y N 15 
PRD_000558 C6  H6  SING N N 16 
PRD_000558 C7  C9  DOUB Y N 17 
PRD_000558 C7  H7  SING N N 18 
PRD_000558 C8  C9  SING Y N 19 
PRD_000558 C8  H8  SING N N 20 
PRD_000558 C9  H9  SING N N 21 
PRD_000558 O2  H10 SING N N 22 
PRD_000558 N2  C10 SING N N 23 
PRD_000558 N2  C11 SING N N 24 
PRD_000558 N2  H11 SING N N 25 
PRD_000558 C10 N3  DOUB N N 26 
PRD_000558 C10 N4  SING N N 27 
PRD_000558 C11 C13 SING N N 28 
PRD_000558 C11 H12 SING N N 29 
PRD_000558 C11 H13 SING N N 30 
PRD_000558 N3  H14 SING N N 31 
PRD_000558 C12 C13 SING N N 32 
PRD_000558 C12 N4  SING N N 33 
PRD_000558 C12 C14 SING N N 34 
PRD_000558 C12 H15 SING N N 35 
PRD_000558 C13 H16 SING N N 36 
PRD_000558 C13 H17 SING N N 37 
PRD_000558 N4  H18 SING N N 38 
PRD_000558 N5  C14 SING N N 39 
PRD_000558 N5  H19 SING N N 40 
PRD_000558 C14 C15 SING N N 41 
PRD_000558 C14 H20 SING N N 42 
PRD_000558 C15 O3  DOUB N N 43 
PRD_000558 C16 O4  DOUB N N 44 
PRD_000558 N5  C16 SING N N 45 
PRD_000558 N6  C17 SING N N 46 
PRD_000558 N6  H21 SING N N 47 
PRD_000558 C17 C18 SING N N 48 
PRD_000558 C17 C19 SING N N 49 
PRD_000558 C17 H22 SING N N 50 
PRD_000558 C18 O5  DOUB N N 51 
PRD_000558 C19 C20 SING N N 52 
PRD_000558 C19 H23 SING N N 53 
PRD_000558 C19 H24 SING N N 54 
PRD_000558 C20 C21 SING N N 55 
PRD_000558 C20 C22 SING N N 56 
PRD_000558 C20 H25 SING N N 57 
PRD_000558 C21 H26 SING N N 58 
PRD_000558 C21 H27 SING N N 59 
PRD_000558 C21 H28 SING N N 60 
PRD_000558 C22 H29 SING N N 61 
PRD_000558 C22 H30 SING N N 62 
PRD_000558 C22 H31 SING N N 63 
PRD_000558 N7  C23 SING N N 64 
PRD_000558 N7  H32 SING N N 65 
PRD_000558 C23 C24 SING N N 66 
PRD_000558 C23 C25 SING N N 67 
PRD_000558 C23 H33 SING N N 68 
PRD_000558 C24 O6  DOUB N N 69 
PRD_000558 C24 H34 SING N N 70 
PRD_000558 C25 C26 SING N N 71 
PRD_000558 C25 H35 SING N N 72 
PRD_000558 C25 H36 SING N N 73 
PRD_000558 C26 C27 DOUB Y N 74 
PRD_000558 C26 C28 SING Y N 75 
PRD_000558 C27 C29 SING Y N 76 
PRD_000558 C27 H37 SING N N 77 
PRD_000558 C28 C30 DOUB Y N 78 
PRD_000558 C28 H38 SING N N 79 
PRD_000558 C29 C31 DOUB Y N 80 
PRD_000558 C29 H39 SING N N 81 
PRD_000558 C30 C31 SING Y N 82 
PRD_000558 C30 H40 SING N N 83 
PRD_000558 C31 H41 SING N N 84 
PRD_000558 N1  C16 SING N N 85 
PRD_000558 C15 N6  SING N N 86 
PRD_000558 C18 N7  SING N N 87 
# 
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_000558 SMILES           ACDLabs              12.01 "O=CC(NC(=O)C(NC(=O)C(NC(=O)NC(C(=O)O)Cc1ccccc1)C2NC(=[N@H])NCC2)CC(C)C)Cc3ccccc3"                                                                                                                                                                
PRD_000558 InChI            InChI                1.03  "InChI=1S/C31H41N7O6/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/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)" 
PRD_000558 InChIKey         InChI                1.03  MRXDGVXSWIXTQL-UHFFFAOYSA-N                                                                                                                                                                                                                       
PRD_000558 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCNC(=N)N2)C(=O)N[C@@H](Cc3ccccc3)C=O"                                                                                                                                            
PRD_000558 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(O)=O)[CH]2CCNC(=N)N2)C(=O)N[CH](Cc3ccccc3)C=O"                                                                                                                                                     
PRD_000558 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\NCC[C@H](N1)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C=O)NC(=O)N[C@@H](Cc3ccccc3)C(=O)O"                                                                                                                                      
PRD_000558 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1ccccc1)C=O)NC(=O)C(C2CCNC(=N)N2)NC(=O)NC(Cc3ccccc3)C(=O)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_000558 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(1R)-1-[(2E,4R)-2-iminohexahydropyrimidin-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}pentan-2-yl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine"                                                 
PRD_000558 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(1S)-1-[(4S)-2-azanylidene-1,3-diazinan-4-yl]-2-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-phenyl-propanoic acid" 
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