data_PRDCC_001054
# 
_chem_comp.id                                    PRD_001054 
_chem_comp.name                                  "peptide inhibitor, syc59" 
_chem_comp.formula                               "C24 H38 N4 O6" 
_chem_comp.formula_weight                        478.582 
_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_001054 C1  C1  C 0 1 N N N 12.407 17.514 38.159 4.503  -0.536 0.928  PHQ 1 C1   polymer 1 1 1  ? ? ? 
PRD_001054 O1  O1  O 0 1 N N N 12.309 17.604 39.385 4.690  -1.553 1.565  PHQ 1 O1   polymer 1 1 2  ? ? ? 
PRD_001054 O2  O2  O 0 1 N N N 11.558 16.698 37.479 5.551  0.159  0.446  PHQ 1 O2   polymer 1 1 3  ? ? ? 
PRD_001054 C2  C2  C 0 1 N N N 10.395 16.244 38.188 6.875  -0.366 0.727  PHQ 1 C2   polymer 1 1 4  ? ? ? 
PRD_001054 C3  C3  C 0 1 Y N N 9.248  16.734 37.540 7.915  0.536  0.114  PHQ 1 C3   polymer 1 1 5  ? ? ? 
PRD_001054 C4  C4  C 0 1 Y N N 8.167  17.332 38.184 8.431  1.591  0.844  PHQ 1 C4   polymer 1 1 6  ? ? ? 
PRD_001054 C5  C5  C 0 1 Y N N 7.089  17.797 37.427 9.384  2.419  0.281  PHQ 1 C5   polymer 1 1 7  ? ? ? 
PRD_001054 C6  C6  C 0 1 Y N N 7.086  17.677 36.037 9.821  2.192  -1.010 PHQ 1 C6   polymer 1 1 8  ? ? ? 
PRD_001054 C7  C7  C 0 1 Y N N 8.171  17.091 35.401 9.306  1.137  -1.740 PHQ 1 C7   polymer 1 1 9  ? ? ? 
PRD_001054 C8  C8  C 0 1 Y N N 9.240  16.631 36.155 8.356  0.306  -1.176 PHQ 1 C8   polymer 1 1 10 ? ? ? 
PRD_001054 N1  N1  N 0 1 N N N 13.471 17.944 37.477 3.247  -0.105 0.698  ALA 2 N    polymer 1 1 11 ? ? ? 
PRD_001054 C9  C9  C 0 1 N N S 14.486 18.827 38.051 2.106  -0.864 1.217  ALA 2 CA   polymer 1 1 12 ? ? ? 
PRD_001054 C10 C10 C 0 1 N N N 14.420 20.193 37.329 0.891  -0.586 0.370  ALA 2 C    polymer 1 1 13 ? ? ? 
PRD_001054 O3  O3  O 0 1 N N N 14.142 20.238 36.128 0.970  0.172  -0.573 ALA 2 O    polymer 1 1 14 ? ? ? 
PRD_001054 C11 C11 C 0 1 N N N 15.840 18.169 37.796 1.829  -0.445 2.661  ALA 2 CB   polymer 1 1 15 ? ? ? 
PRD_001054 N2  N2  N 0 1 N N N 14.627 21.290 38.071 -0.284 -1.179 0.662  LEU 3 N    polymer 1 1 16 ? ? ? 
PRD_001054 C12 C12 C 0 1 N N S 14.572 22.609 37.411 -1.465 -0.908 -0.161 LEU 3 CA   polymer 1 1 17 ? ? ? 
PRD_001054 C13 C13 C 0 1 N N N 15.729 22.636 36.385 -2.710 -1.147 0.655  LEU 3 C    polymer 1 1 18 ? ? ? 
PRD_001054 O4  O4  O 0 1 N N N 16.803 22.083 36.617 -2.620 -1.507 1.809  LEU 3 O    polymer 1 1 19 ? ? ? 
PRD_001054 C14 C14 C 0 1 N N N 14.733 23.927 38.229 -1.465 -1.838 -1.375 LEU 3 CB   polymer 1 1 20 ? ? ? 
PRD_001054 C15 C15 C 0 1 N N N 13.648 24.315 39.301 -0.267 -1.510 -2.268 LEU 3 CG   polymer 1 1 21 ? ? ? 
PRD_001054 C16 C16 C 0 1 N N N 12.184 24.174 38.791 -0.195 -2.519 -3.416 LEU 3 CD1  polymer 1 1 22 ? ? ? 
PRD_001054 C17 C17 C 0 1 N N N 13.913 24.254 40.840 -0.426 -0.100 -2.839 LEU 3 CD2  polymer 1 1 23 ? ? ? 
PRD_001054 C18 C18 C 0 1 N N N 17.191 24.728 33.921 -5.502 -2.675 0.840  1HB 4 C    polymer 1 1 24 ? ? ? 
PRD_001054 C19 C19 C 0 1 N N N 16.196 20.122 32.107 -7.105 1.946  -0.075 1HB 4 CD   polymer 1 1 25 ? ? ? 
PRD_001054 C20 C20 C 0 1 N N N 16.274 21.006 33.335 -5.972 1.128  0.488  1HB 4 CG   polymer 1 1 26 ? ? ? 
PRD_001054 N3  N3  N 0 1 N N N 15.483 23.285 35.229 -3.925 -0.959 0.101  1HB 4 N    polymer 1 1 27 ? ? ? 
PRD_001054 O5  O5  O 0 1 N N N 15.822 20.568 31.022 -8.069 1.394  -0.561 1HB 4 OE1  polymer 1 1 28 ? ? ? 
PRD_001054 N4  N4  N 0 1 N N N 16.651 18.879 32.288 -7.048 3.292  -0.038 1HB 4 NE2  polymer 1 1 29 ? ? ? 
PRD_001054 C21 C21 C 0 1 N N N 17.064 18.459 33.647 -8.150 4.088  -0.585 1HB 4 CH1  polymer 1 1 30 ? ? ? 
PRD_001054 C22 C22 C 0 1 N N N 16.628 17.918 31.161 -5.884 3.960  0.550  1HB 4 CH2  polymer 1 1 31 ? ? ? 
PRD_001054 C23 C23 C 0 1 N N S 16.581 23.331 34.216 -5.135 -1.191 0.893  1HB 4 CA   polymer 1 1 32 ? ? ? 
PRD_001054 C24 C24 C 0 1 N N N 16.335 22.504 32.931 -6.286 -0.360 0.322  1HB 4 CB   polymer 1 1 33 ? ? ? 
PRD_001054 O6  O6  O 0 1 N N N 17.378 25.563 34.826 -5.853 -3.032 -0.498 1HB 4 O    polymer 1 1 34 ? ? ? 
PRD_001054 H1  H1  H 0 1 N N N 10.373 15.144 38.196 7.026  -0.414 1.806  PHQ 1 H21  polymer 1 1 35 ? ? ? 
PRD_001054 H2  H2  H 0 1 N N N 10.423 16.618 39.222 6.967  -1.367 0.303  PHQ 1 H22  polymer 1 1 36 ? ? ? 
PRD_001054 H3  H3  H 0 1 N N N 8.162  17.435 39.259 8.090  1.768  1.853  PHQ 1 H41  polymer 1 1 37 ? ? ? 
PRD_001054 H4  H4  H 0 1 N N N 6.247  18.255 37.924 9.787  3.243  0.851  PHQ 1 H51  polymer 1 1 38 ? ? ? 
PRD_001054 H5  H5  H 0 1 N N N 6.246  18.037 35.461 10.566 2.840  -1.450 PHQ 1 H61  polymer 1 1 39 ? ? ? 
PRD_001054 H6  H6  H 0 1 N N N 8.183  16.994 34.325 9.647  0.960  -2.749 PHQ 1 H71  polymer 1 1 40 ? ? ? 
PRD_001054 H7  H7  H 0 1 N N N 10.085 16.183 35.654 7.955  -0.520 -1.744 PHQ 1 H81  polymer 1 1 41 ? ? ? 
PRD_001054 H8  H8  H 0 1 N N N 13.579 17.648 36.528 3.098  0.707  0.189  ALA 2 H    polymer 1 1 42 ? ? ? 
PRD_001054 H9  H9  H 0 1 N N N 14.328 18.965 39.131 2.334  -1.930 1.185  ALA 2 HA   polymer 1 1 43 ? ? ? 
PRD_001054 H10 H10 H 0 1 N N N 16.639 18.800 38.212 2.708  -0.646 3.273  ALA 2 HB1  polymer 1 1 44 ? ? ? 
PRD_001054 H11 H11 H 0 1 N N N 15.864 17.181 38.279 1.601  0.621  2.693  ALA 2 HB2  polymer 1 1 45 ? ? ? 
PRD_001054 H12 H12 H 0 1 N N N 15.992 18.052 36.713 0.980  -1.009 3.047  ALA 2 HB3  polymer 1 1 46 ? ? ? 
PRD_001054 H13 H13 H 0 1 N N N 14.815 21.216 39.050 -0.347 -1.785 1.417  LEU 3 H    polymer 1 1 47 ? ? ? 
PRD_001054 H14 H14 H 0 1 N N N 13.628 22.681 36.851 -1.444 0.129  -0.496 LEU 3 HA   polymer 1 1 48 ? ? ? 
PRD_001054 H15 H15 H 0 1 N N N 15.695 23.859 38.758 -1.397 -2.873 -1.041 LEU 3 HB2  polymer 1 1 49 ? ? ? 
PRD_001054 H16 H16 H 0 1 N N N 14.772 24.751 37.502 -2.387 -1.699 -1.940 LEU 3 HB3  polymer 1 1 50 ? ? ? 
PRD_001054 H17 H17 H 0 1 N N N 13.729 25.406 39.190 0.650  -1.563 -1.680 LEU 3 HG   polymer 1 1 51 ? ? ? 
PRD_001054 H18 H18 H 0 0 N N N 11.487 24.461 39.592 -1.111 -2.467 -4.004 LEU 3 HD11 polymer 1 1 52 ? ? ? 
PRD_001054 H19 H19 H 0 0 N N N 12.034 24.831 37.921 0.659  -2.286 -4.052 LEU 3 HD12 polymer 1 1 53 ? ? ? 
PRD_001054 H20 H20 H 0 0 N N N 11.997 23.130 38.499 -0.081 -3.524 -3.010 LEU 3 HD13 polymer 1 1 54 ? ? ? 
PRD_001054 H21 H21 H 0 0 N N N 13.009 24.571 41.381 -1.342 -0.047 -3.427 LEU 3 HD21 polymer 1 1 55 ? ? ? 
PRD_001054 H22 H22 H 0 0 N N N 14.170 23.224 41.127 -0.477 0.619  -2.021 LEU 3 HD22 polymer 1 1 56 ? ? ? 
PRD_001054 H23 H23 H 0 0 N N N 14.747 24.925 41.095 0.428  0.134  -3.474 LEU 3 HD23 polymer 1 1 57 ? ? ? 
PRD_001054 H24 H24 H 0 1 N N N 15.384 20.836 33.959 -5.051 1.367  -0.045 1HB 4 H1   polymer 1 1 58 ? ? ? 
PRD_001054 H25 H25 H 0 1 N N N 17.178 20.750 33.908 -5.849 1.357  1.546  1HB 4 H3   polymer 1 1 59 ? ? ? 
PRD_001054 H26 H26 H 0 1 N N N 14.599 23.719 35.056 -3.997 -0.670 -0.823 1HB 4 H2   polymer 1 1 60 ? ? ? 
PRD_001054 H27 H27 H 0 1 N N N 17.010 19.320 34.330 -8.883 4.280  0.198  1HB 4 H6   polymer 1 1 61 ? ? ? 
PRD_001054 H28 H28 H 0 1 N N N 16.393 17.665 34.005 -7.763 5.035  -0.960 1HB 4 H7   polymer 1 1 62 ? ? ? 
PRD_001054 H29 H29 H 0 1 N N N 18.096 18.080 33.616 -8.623 3.541  -1.400 1HB 4 H8   polymer 1 1 63 ? ? ? 
PRD_001054 H30 H30 H 0 1 N N N 17.038 16.953 31.493 -5.174 3.211  0.901  1HB 4 H9   polymer 1 1 64 ? ? ? 
PRD_001054 H31 H31 H 0 1 N N N 15.592 17.778 30.820 -5.407 4.588  -0.203 1HB 4 H10  polymer 1 1 65 ? ? ? 
PRD_001054 H32 H32 H 0 1 N N N 17.237 18.310 30.333 -6.204 4.578  1.389  1HB 4 H11  polymer 1 1 66 ? ? ? 
PRD_001054 H33 H33 H 0 1 N N N 17.408 22.795 34.705 -4.954 -0.898 1.927  1HB 4 HA   polymer 1 1 67 ? ? ? 
PRD_001054 H34 H34 H 0 1 N N N 17.157 22.666 32.218 -7.206 -0.599 0.854  1HB 4 H13  polymer 1 1 68 ? ? ? 
PRD_001054 H35 H35 H 0 1 N N N 15.384 22.806 32.468 -6.409 -0.589 -0.737 1HB 4 H14  polymer 1 1 69 ? ? ? 
PRD_001054 H36 H36 H 0 1 N N N 17.756 26.352 34.456 -6.097 -3.961 -0.607 1HB 4 H15  polymer 1 1 70 ? ? ? 
PRD_001054 H37 H37 H 0 1 N N N 18.173 24.546 33.460 -4.650 -3.272 1.164  1HB 4 H16  polymer 1 1 71 ? ? ? 
PRD_001054 H38 H38 H 0 1 N N N 16.525 25.208 33.189 -6.349 -2.864 1.500  1HB 4 H17  polymer 1 1 72 ? ? ? 
# 
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_001054 C1  O1  DOUB N N 1  
PRD_001054 C1  O2  SING N N 2  
PRD_001054 O2  C2  SING N N 3  
PRD_001054 C2  C3  SING N N 4  
PRD_001054 C2  H1  SING N N 5  
PRD_001054 C2  H2  SING N N 6  
PRD_001054 C3  C4  DOUB Y N 7  
PRD_001054 C3  C8  SING Y N 8  
PRD_001054 C4  C5  SING Y N 9  
PRD_001054 C4  H3  SING N N 10 
PRD_001054 C5  C6  DOUB Y N 11 
PRD_001054 C5  H4  SING N N 12 
PRD_001054 C6  C7  SING Y N 13 
PRD_001054 C6  H5  SING N N 14 
PRD_001054 C7  C8  DOUB Y N 15 
PRD_001054 C7  H6  SING N N 16 
PRD_001054 C8  H7  SING N N 17 
PRD_001054 N1  C9  SING N N 18 
PRD_001054 N1  H8  SING N N 19 
PRD_001054 C9  C10 SING N N 20 
PRD_001054 C9  C11 SING N N 21 
PRD_001054 C9  H9  SING N N 22 
PRD_001054 C10 O3  DOUB N N 23 
PRD_001054 C11 H10 SING N N 24 
PRD_001054 C11 H11 SING N N 25 
PRD_001054 C11 H12 SING N N 26 
PRD_001054 N2  C12 SING N N 27 
PRD_001054 N2  H13 SING N N 28 
PRD_001054 C12 C13 SING N N 29 
PRD_001054 C12 C14 SING N N 30 
PRD_001054 C12 H14 SING N N 31 
PRD_001054 C13 O4  DOUB N N 32 
PRD_001054 C14 C15 SING N N 33 
PRD_001054 C14 H15 SING N N 34 
PRD_001054 C14 H16 SING N N 35 
PRD_001054 C15 C16 SING N N 36 
PRD_001054 C15 C17 SING N N 37 
PRD_001054 C15 H17 SING N N 38 
PRD_001054 C16 H18 SING N N 39 
PRD_001054 C16 H19 SING N N 40 
PRD_001054 C16 H20 SING N N 41 
PRD_001054 C17 H21 SING N N 42 
PRD_001054 C17 H22 SING N N 43 
PRD_001054 C17 H23 SING N N 44 
PRD_001054 O5  C19 DOUB N N 45 
PRD_001054 C22 N4  SING N N 46 
PRD_001054 C19 N4  SING N N 47 
PRD_001054 C19 C20 SING N N 48 
PRD_001054 N4  C21 SING N N 49 
PRD_001054 C24 C20 SING N N 50 
PRD_001054 C24 C23 SING N N 51 
PRD_001054 C18 C23 SING N N 52 
PRD_001054 C18 O6  SING N N 53 
PRD_001054 C23 N3  SING N N 54 
PRD_001054 C20 H24 SING N N 55 
PRD_001054 C20 H25 SING N N 56 
PRD_001054 N3  H26 SING N N 57 
PRD_001054 C21 H27 SING N N 58 
PRD_001054 C21 H28 SING N N 59 
PRD_001054 C21 H29 SING N N 60 
PRD_001054 C22 H30 SING N N 61 
PRD_001054 C22 H31 SING N N 62 
PRD_001054 C22 H32 SING N N 63 
PRD_001054 C23 H33 SING N N 64 
PRD_001054 C24 H34 SING N N 65 
PRD_001054 C24 H35 SING N N 66 
PRD_001054 O6  H36 SING N N 67 
PRD_001054 C18 H37 SING N N 68 
PRD_001054 C18 H38 SING N N 69 
PRD_001054 C1  N1  SING N N 70 
PRD_001054 C10 N2  SING N N 71 
PRD_001054 C13 N3  SING N N 72 
# 
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_001054 SMILES           ACDLabs              12.01 "O=C(N(C)C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)CC(C)C)CO"                                                                                                                                              
PRD_001054 InChI            InChI                1.03  "InChI=1S/C24H38N4O6/c1-16(2)13-20(23(32)26-19(14-29)11-12-21(30)28(4)5)27-22(31)17(3)25-24(33)34-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,29H,11-15H2,1-5H3,(H,25,33)(H,26,32)(H,27,31)/t17-,19-,20+/m1/s1" 
PRD_001054 InChIKey         InChI                1.03  UCCJLTDLMDACDO-RLLQIKCJSA-N                                                                                                                                                                               
PRD_001054 SMILES_CANONICAL CACTVS               3.370 "CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CCC(=O)N(C)C"                                                                                                                                  
PRD_001054 SMILES           CACTVS               3.370 "CC(C)C[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](CO)CCC(=O)N(C)C"                                                                                                                                     
PRD_001054 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)CO)NC(=O)OCc1ccccc1"                                                                                                                               
PRD_001054 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NC(CCC(=O)N(C)C)CO)NC(=O)C(C)NC(=O)OCc1ccccc1"                                                                                                                                              
# 
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_001054 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-L-alanyl-N-[(2R)-5-(dimethylamino)-1-hydroxy-5-oxopentan-2-yl]-L-leucinamide"                                                                                       
PRD_001054 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-5-(dimethylamino)-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate" 
# 
