data_PRDCC_001062
# 
_chem_comp.id                                    PRD_001062 
_chem_comp.name                                  "peptide inhibitor, syc8" 
_chem_comp.formula                               "C28 H38 N4 O6" 
_chem_comp.formula_weight                        526.625 
_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_001062 C1  C1  C 0 1 N N N -34.873 -38.455 18.314 3.797  1.092  0.066  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_001062 O1  O1  O 0 1 N N N -35.370 -39.565 18.462 3.874  1.992  0.878  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_001062 O2  O2  O 0 1 N N N -33.716 -38.307 19.028 4.900  0.404  -0.285 PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_001062 C2  C2  C 0 1 N N N -33.366 -37.015 19.393 6.148  0.793  0.348  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_001062 C3  C3  C 0 1 Y N N -34.039 -36.855 20.614 7.264  -0.080 -0.164 PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_001062 C4  C4  C 0 1 Y N N -34.938 -37.857 20.937 7.981  0.299  -1.283 PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_001062 C5  C5  C 0 1 Y N N -35.643 -37.855 22.128 9.005  -0.502 -1.753 PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_001062 C6  C6  C 0 1 Y N N -35.432 -36.847 23.054 9.312  -1.683 -1.103 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_001062 C7  C7  C 0 1 Y N N -34.512 -35.851 22.766 8.596  -2.062 0.017  PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_001062 C8  C8  C 0 1 Y N N -33.810 -35.870 21.566 7.575  -1.258 0.489  PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_001062 N1  N1  N 0 1 N N N -35.657 -37.448 17.915 2.605  0.778  -0.480 LEU 2 N    polymer 1 1 11 ? ? ? 
PRD_001062 C9  C9  C 0 1 N N S -36.915 -37.676 17.130 1.387  1.446  -0.015 LEU 2 CA   polymer 1 1 12 ? ? ? 
PRD_001062 C10 C10 C 0 1 N N N -36.899 -37.424 15.589 0.207  0.526  -0.201 LEU 2 C    polymer 1 1 13 ? ? ? 
PRD_001062 O3  O3  O 0 1 N N N -36.526 -36.339 15.115 0.316  -0.468 -0.887 LEU 2 O    polymer 1 1 14 ? ? ? 
PRD_001062 C11 C11 C 0 1 N N N -38.014 -36.696 17.591 1.168  2.727  -0.822 LEU 2 CB   polymer 1 1 15 ? ? ? 
PRD_001062 C12 C12 C 0 1 N N N -38.337 -36.727 19.095 -0.016 3.501  -0.238 LEU 2 CG   polymer 1 1 16 ? ? ? 
PRD_001062 C13 C13 C 0 1 N N N -39.418 -35.694 19.455 0.340  3.995  1.166  LEU 2 CD1  polymer 1 1 17 ? ? ? 
PRD_001062 C14 C14 C 0 1 N N N -38.860 -38.100 19.481 -0.334 4.699  -1.135 LEU 2 CD2  polymer 1 1 18 ? ? ? 
PRD_001062 N2  N2  N 0 1 N N N -37.515 -38.357 14.838 -0.968 0.810  0.394  PHE 3 N    polymer 1 1 19 ? ? ? 
PRD_001062 C15 C15 C 0 1 N N S -37.539 -38.183 13.353 -2.080 -0.140 0.307  PHE 3 CA   polymer 1 1 20 ? ? ? 
PRD_001062 C16 C16 C 0 1 N N N -38.490 -36.997 13.012 -3.384 0.597  0.476  PHE 3 C    polymer 1 1 21 ? ? ? 
PRD_001062 O4  O4  O 0 1 N N N -39.564 -36.720 13.565 -3.384 1.797  0.651  PHE 3 O    polymer 1 1 22 ? ? ? 
PRD_001062 C17 C17 C 0 1 N N N -37.952 -39.414 12.507 -1.942 -1.190 1.411  PHE 3 CB   polymer 1 1 23 ? ? ? 
PRD_001062 C18 C18 C 0 1 Y N N -37.086 -40.677 12.687 -0.700 -2.009 1.172  PHE 3 CG   polymer 1 1 24 ? ? ? 
PRD_001062 C19 C19 C 0 1 Y N N -35.834 -40.785 12.083 0.506  -1.611 1.719  PHE 3 CD1  polymer 1 1 25 ? ? ? 
PRD_001062 C20 C20 C 0 1 Y N N -37.575 -41.741 13.436 -0.766 -3.161 0.411  PHE 3 CD2  polymer 1 1 26 ? ? ? 
PRD_001062 C21 C21 C 0 1 Y N N -35.072 -41.939 12.246 1.646  -2.362 1.500  PHE 3 CE1  polymer 1 1 27 ? ? ? 
PRD_001062 C22 C22 C 0 1 Y N N -36.815 -42.893 13.600 0.373  -3.912 0.192  PHE 3 CE2  polymer 1 1 28 ? ? ? 
PRD_001062 C23 C23 C 0 1 Y N N -35.565 -42.994 13.005 1.580  -3.511 0.734  PHE 3 CZ   polymer 1 1 29 ? ? ? 
PRD_001062 C24 C24 C 0 1 N N N -39.158 -35.325 10.108 -6.130 0.789  2.086  1HD 4 C    polymer 1 1 30 ? ? ? 
PRD_001062 C25 C25 C 0 1 N N N -37.055 -32.385 13.620 -7.430 -1.076 -2.283 1HD 4 CD   polymer 1 1 31 ? ? ? 
PRD_001062 N3  N3  N 0 1 N N N -37.946 -36.262 12.096 -4.550 -0.077 0.431  1HD 4 N    polymer 1 1 32 ? ? ? 
PRD_001062 O5  O5  O 0 1 N N N -36.253 -31.779 12.933 -8.484 -1.484 -1.844 1HD 4 OE1  polymer 1 1 33 ? ? ? 
PRD_001062 C26 C26 C 0 1 N N S -38.564 -35.080 11.548 -5.817 0.639  0.595  1HD 4 CA   polymer 1 1 34 ? ? ? 
PRD_001062 C27 C27 C 0 1 N N N -37.550 -33.907 11.794 -6.940 -0.148 -0.084 1HD 4 CB   polymer 1 1 35 ? ? ? 
PRD_001062 C28 C28 C 0 1 N N N -37.164 -32.029 15.121 -7.065 -1.329 -3.723 1HD 4 C1   polymer 1 1 36 ? ? ? 
PRD_001062 N4  N4  N 0 1 N N N -37.630 -33.519 13.209 -6.585 -0.395 -1.484 1HD 4 N1   polymer 1 1 37 ? ? ? 
PRD_001062 O6  O6  O 0 1 N Y N -40.261 -35.827 9.842  -6.348 -0.502 2.659  1HD 4 O    polymer 1 1 38 ? ? ? 
PRD_001062 H1  H1  H 0 1 N N N -32.278 -36.919 19.523 6.365  1.835  0.113  PHQ 1 H21  polymer 1 1 39 ? ? ? 
PRD_001062 H2  H2  H 0 1 N N N -33.713 -36.283 18.648 6.060  0.675  1.428  PHQ 1 H22  polymer 1 1 40 ? ? ? 
PRD_001062 H3  H3  H 0 1 N N N -35.094 -38.665 20.238 7.741  1.222  -1.791 PHQ 1 H41  polymer 1 1 41 ? ? ? 
PRD_001062 H4  H4  H 0 1 N N N -36.357 -38.639 22.335 9.565  -0.205 -2.628 PHQ 1 H51  polymer 1 1 42 ? ? ? 
PRD_001062 H5  H5  H 0 1 N N N -35.976 -36.837 23.987 10.112 -2.309 -1.470 PHQ 1 H61  polymer 1 1 43 ? ? ? 
PRD_001062 H6  H6  H 0 1 N N N -34.340 -35.057 23.477 8.835  -2.985 0.524  PHQ 1 H71  polymer 1 1 44 ? ? ? 
PRD_001062 H7  H7  H 0 1 N N N -33.073 -35.105 21.371 7.017  -1.553 1.366  PHQ 1 H81  polymer 1 1 45 ? ? ? 
PRD_001062 H8  H8  H 0 1 N N N -35.396 -36.511 18.148 2.554  0.109  -1.181 LEU 2 H    polymer 1 1 46 ? ? ? 
PRD_001062 H9  H9  H 0 1 N N N -37.267 -38.703 17.307 1.490  1.694  1.042  LEU 2 HA   polymer 1 1 47 ? ? ? 
PRD_001062 H10 H10 H 0 1 N N N -37.689 -35.677 17.335 2.065  3.344  -0.774 LEU 2 HB2  polymer 1 1 48 ? ? ? 
PRD_001062 H11 H11 H 0 1 N N N -38.936 -36.936 17.041 0.958  2.471  -1.860 LEU 2 HB3  polymer 1 1 49 ? ? ? 
PRD_001062 H12 H12 H 0 1 N N N -37.423 -36.509 19.666 -0.886 2.847  -0.183 LEU 2 HG   polymer 1 1 50 ? ? ? 
PRD_001062 H13 H13 H 0 0 N N N -39.626 -35.741 20.534 -0.527 4.483  1.610  LEU 2 HD11 polymer 1 1 51 ? ? ? 
PRD_001062 H14 H14 H 0 0 N N N -39.063 -34.686 19.194 0.638  3.149  1.784  LEU 2 HD12 polymer 1 1 52 ? ? ? 
PRD_001062 H15 H15 H 0 0 N N N -40.338 -35.916 18.894 1.164  4.707  1.102  LEU 2 HD13 polymer 1 1 53 ? ? ? 
PRD_001062 H16 H16 H 0 0 N N N -39.089 -38.117 20.557 -0.587 4.347  -2.135 LEU 2 HD21 polymer 1 1 54 ? ? ? 
PRD_001062 H17 H17 H 0 0 N N N -39.773 -38.319 18.908 -1.177 5.250  -0.719 LEU 2 HD22 polymer 1 1 55 ? ? ? 
PRD_001062 H18 H18 H 0 0 N N N -38.096 -38.859 19.257 0.536  5.353  -1.190 LEU 2 HD23 polymer 1 1 56 ? ? ? 
PRD_001062 H19 H19 H 0 1 N N N -37.948 -39.151 15.265 -1.078 1.642  0.880  PHE 3 H    polymer 1 1 57 ? ? ? 
PRD_001062 H20 H20 H 0 1 N N N -36.529 -37.891 13.031 -2.064 -0.631 -0.666 PHE 3 HA   polymer 1 1 58 ? ? ? 
PRD_001062 H21 H21 H 0 1 N N N -38.987 -39.674 12.774 -1.869 -0.693 2.378  PHE 3 HB2  polymer 1 1 59 ? ? ? 
PRD_001062 H22 H22 H 0 1 N N N -37.909 -39.124 11.447 -2.815 -1.843 1.403  PHE 3 HB3  polymer 1 1 60 ? ? ? 
PRD_001062 H23 H23 H 0 1 N N N -35.453 -39.970 11.486 0.558  -0.713 2.317  PHE 3 HD1  polymer 1 1 61 ? ? ? 
PRD_001062 H24 H24 H 0 1 N N N -38.551 -41.672 13.893 -1.709 -3.474 -0.012 PHE 3 HD2  polymer 1 1 62 ? ? ? 
PRD_001062 H25 H25 H 0 1 N N N -34.099 -42.014 11.783 2.588  -2.051 1.926  PHE 3 HE1  polymer 1 1 63 ? ? ? 
PRD_001062 H26 H26 H 0 1 N N N -37.198 -43.711 14.192 0.321  -4.812 -0.402 PHE 3 HE2  polymer 1 1 64 ? ? ? 
PRD_001062 H27 H27 H 0 1 N N N -34.977 -43.891 13.132 2.470  -4.098 0.563  PHE 3 HZ   polymer 1 1 65 ? ? ? 
PRD_001062 H28 H28 H 0 1 N N N -37.047 -36.529 11.749 -4.550 -1.037 0.291  1HD 4 H2   polymer 1 1 66 ? ? ? 
PRD_001062 H29 H29 H 0 1 N N N -39.432 -34.852 12.184 -5.738 1.626  0.140  1HD 4 HA   polymer 1 1 67 ? ? ? 
PRD_001062 H30 H30 H 0 1 N N N -36.529 -34.241 11.557 -7.078 -1.100 0.429  1HD 4 H5   polymer 1 1 68 ? ? ? 
PRD_001062 H31 H31 H 0 1 N N N -37.812 -33.049 11.157 -7.865 0.427  -0.040 1HD 4 H6   polymer 1 1 69 ? ? ? 
PRD_001062 H32 H32 H 0 1 N N N -36.451 -31.226 15.361 -7.431 -0.509 -4.341 1HD 4 H7   polymer 1 1 70 ? ? ? 
PRD_001062 H33 H33 H 0 1 N N N -38.187 -31.690 15.344 -5.981 -1.398 -3.817 1HD 4 H8   polymer 1 1 71 ? ? ? 
PRD_001062 H34 H34 H 0 1 N N N -36.932 -32.918 15.726 -7.518 -2.264 -4.054 1HD 4 H9   polymer 1 1 72 ? ? ? 
PRD_001062 H35 H35 H 0 1 N N N -38.113 -34.102 13.862 -5.742 -0.068 -1.836 1HD 4 H10  polymer 1 1 73 ? ? ? 
PRD_001062 H36 H36 H 0 1 N N N -40.375 -35.861 8.899  -6.552 -0.483 3.604  1HD 4 H11  polymer 1 1 74 ? ? ? 
PRD_001062 H37 H37 H 0 1 N N N -39.172 -34.334 9.632  -5.290 1.271  2.586  1HD 4 H12  polymer 1 1 75 ? ? ? 
PRD_001062 H38 H38 H 0 1 N N N -38.422 -35.965 9.600  -7.025 1.398  2.210  1HD 4 H13  polymer 1 1 76 ? ? ? 
# 
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_001062 C1  O1  DOUB N N 1  
PRD_001062 C1  O2  SING N N 2  
PRD_001062 O2  C2  SING N N 3  
PRD_001062 C2  C3  SING N N 4  
PRD_001062 C2  H1  SING N N 5  
PRD_001062 C2  H2  SING N N 6  
PRD_001062 C3  C4  DOUB Y N 7  
PRD_001062 C3  C8  SING Y N 8  
PRD_001062 C4  C5  SING Y N 9  
PRD_001062 C4  H3  SING N N 10 
PRD_001062 C5  C6  DOUB Y N 11 
PRD_001062 C5  H4  SING N N 12 
PRD_001062 C6  C7  SING Y N 13 
PRD_001062 C6  H5  SING N N 14 
PRD_001062 C7  C8  DOUB Y N 15 
PRD_001062 C7  H6  SING N N 16 
PRD_001062 C8  H7  SING N N 17 
PRD_001062 N1  C9  SING N N 18 
PRD_001062 N1  H8  SING N N 19 
PRD_001062 C9  C10 SING N N 20 
PRD_001062 C9  C11 SING N N 21 
PRD_001062 C9  H9  SING N N 22 
PRD_001062 C10 O3  DOUB N N 23 
PRD_001062 C11 C12 SING N N 24 
PRD_001062 C11 H10 SING N N 25 
PRD_001062 C11 H11 SING N N 26 
PRD_001062 C12 C13 SING N N 27 
PRD_001062 C12 C14 SING N N 28 
PRD_001062 C12 H12 SING N N 29 
PRD_001062 C13 H13 SING N N 30 
PRD_001062 C13 H14 SING N N 31 
PRD_001062 C13 H15 SING N N 32 
PRD_001062 C14 H16 SING N N 33 
PRD_001062 C14 H17 SING N N 34 
PRD_001062 C14 H18 SING N N 35 
PRD_001062 N2  C15 SING N N 36 
PRD_001062 N2  H19 SING N N 37 
PRD_001062 C15 C16 SING N N 38 
PRD_001062 C15 C17 SING N N 39 
PRD_001062 C15 H20 SING N N 40 
PRD_001062 C16 O4  DOUB N N 41 
PRD_001062 C17 C18 SING N N 42 
PRD_001062 C17 H21 SING N N 43 
PRD_001062 C17 H22 SING N N 44 
PRD_001062 C18 C19 DOUB Y N 45 
PRD_001062 C18 C20 SING Y N 46 
PRD_001062 C19 C21 SING Y N 47 
PRD_001062 C19 H23 SING N N 48 
PRD_001062 C20 C22 DOUB Y N 49 
PRD_001062 C20 H24 SING N N 50 
PRD_001062 C21 C23 DOUB Y N 51 
PRD_001062 C21 H25 SING N N 52 
PRD_001062 C22 C23 SING Y N 53 
PRD_001062 C22 H26 SING N N 54 
PRD_001062 C23 H27 SING N N 55 
PRD_001062 C24 C26 SING N N 56 
PRD_001062 C26 C27 SING N N 57 
PRD_001062 C26 N3  SING N N 58 
PRD_001062 C27 N4  SING N N 59 
PRD_001062 O5  C25 DOUB N N 60 
PRD_001062 N4  C25 SING N N 61 
PRD_001062 C25 C28 SING N N 62 
PRD_001062 C24 O6  SING N N 63 
PRD_001062 N3  H28 SING N N 64 
PRD_001062 C26 H29 SING N N 65 
PRD_001062 C27 H30 SING N N 66 
PRD_001062 C27 H31 SING N N 67 
PRD_001062 C28 H32 SING N N 68 
PRD_001062 C28 H33 SING N N 69 
PRD_001062 C28 H34 SING N N 70 
PRD_001062 N4  H35 SING N N 71 
PRD_001062 O6  H36 SING N N 72 
PRD_001062 C24 H37 SING N N 73 
PRD_001062 C24 H38 SING N N 74 
PRD_001062 C1  N1  SING N N 75 
PRD_001062 C10 N2  SING N N 76 
PRD_001062 C16 N3  SING N N 77 
# 
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_001062 SMILES           ACDLabs              12.01 "O=C(NCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CO)C"                                                                                                                                            
PRD_001062 InChI            InChI                1.03  "InChI=1S/C28H38N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,19,23-25,33H,14-18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)" 
PRD_001062 InChIKey         InChI                1.03  VROYXKORFBGZNY-UHFFFAOYSA-N                                                                                                                                                                                 
PRD_001062 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)CNC(C)=O"                                                                                                                               
PRD_001062 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)CNC(C)=O"                                                                                                                                   
PRD_001062 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)C)CO)NC(=O)OCc2ccccc2"                                                                                                                             
PRD_001062 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(CNC(=O)C)CO)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_001062 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R)-1-(acetylamino)-3-hydroxypropan-2-yl]-L-phenylalaninamide"                                                                            
PRD_001062 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-acetamido-3-oxidanyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate" 
# 
