data_PRDCC_000301
# 
_chem_comp.id                                    PRD_000301 
_chem_comp.name                                  "N-(2-oxoethyl)-L-isoleucyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-L-threoninamide" 
_chem_comp.formula                               "C21 H36 N4 O10" 
_chem_comp.formula_weight                        504.531 
_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_000301 C1  C1  C 0 1 N N N -7.186  31.981 48.898 6.381  0.150  0.738  ACE 1 C    polymer 1 1 1  ? ? ? 
PRD_000301 O1  O1  O 0 1 N N N -6.444  32.767 48.313 5.739  -0.454 1.572  ACE 1 O    polymer 1 1 2  ? ? ? 
PRD_000301 C2  C2  C 0 1 N N N -7.214  31.930 50.417 7.651  0.859  1.133  ACE 1 CH3  polymer 1 1 3  ? ? ? 
PRD_000301 N1  N1  N 0 1 N N N -7.953  31.100 48.284 5.961  0.182  -0.542 ILE 2 N    polymer 1 1 4  ? ? ? 
PRD_000301 C3  C3  C 0 1 N N S -8.024  31.036 46.813 4.730  -0.512 -0.926 ILE 2 CA   polymer 1 1 5  ? ? ? 
PRD_000301 C4  C4  C 0 1 N N N -8.689  32.283 46.270 3.570  0.054  -0.149 ILE 2 C    polymer 1 1 6  ? ? ? 
PRD_000301 O2  O2  O 0 1 N N N -9.505  32.926 46.918 3.770  0.667  0.879  ILE 2 O    polymer 1 1 7  ? ? ? 
PRD_000301 C5  C5  C 0 1 N N S -8.872  29.798 46.421 4.869  -2.005 -0.620 ILE 2 CB   polymer 1 1 8  ? ? ? 
PRD_000301 C6  C6  C 0 1 N N N -8.473  29.254 45.049 6.047  -2.580 -1.410 ILE 2 CG1  polymer 1 1 9  ? ? ? 
PRD_000301 C7  C7  C 0 1 N N N -10.342 30.066 46.531 3.583  -2.730 -1.022 ILE 2 CG2  polymer 1 1 10 ? ? ? 
PRD_000301 C8  C8  C 0 1 N N N -9.315  28.083 44.637 6.264  -4.041 -1.010 ILE 2 CD1  polymer 1 1 11 ? ? ? 
PRD_000301 N2  N2  N 0 1 N N N -8.236  32.708 45.095 2.310  -0.121 -0.595 GLU 3 N    polymer 1 1 12 ? ? ? 
PRD_000301 C9  C9  C 0 1 N N S -8.731  33.909 44.436 1.182  0.430  0.161  GLU 3 CA   polymer 1 1 13 ? ? ? 
PRD_000301 C10 C10 C 0 1 N N N -9.262  33.564 43.038 -0.062 -0.365 -0.142 GLU 3 C    polymer 1 1 14 ? ? ? 
PRD_000301 O3  O3  O 0 1 N N N -8.914  32.484 42.510 -0.011 -1.299 -0.914 GLU 3 O    polymer 1 1 15 ? ? ? 
PRD_000301 C11 C11 C 0 1 N N N -7.615  34.955 44.319 0.965  1.890  -0.238 GLU 3 CB   polymer 1 1 16 ? ? ? 
PRD_000301 C12 C12 C 0 1 N N N -7.086  35.360 45.705 2.179  2.720  0.184  GLU 3 CG   polymer 1 1 17 ? ? ? 
PRD_000301 C13 C13 C 0 1 N N N -6.070  36.448 45.679 1.965  4.159  -0.210 GLU 3 CD   polymer 1 1 18 ? ? ? 
PRD_000301 O4  O4  O 0 1 N N N -5.613  36.939 44.639 0.946  4.487  -0.770 GLU 3 OE1  polymer 1 1 19 ? ? ? 
PRD_000301 O5  O5  O 0 1 N N N -5.709  36.930 46.830 2.906  5.077  0.062  GLU 3 OE2  polymer 1 1 20 ? ? ? 
PRD_000301 N3  N3  N 0 1 N N N -10.065 34.423 42.479 -1.230 -0.037 0.444  THR 4 N    polymer 1 1 21 ? ? ? 
PRD_000301 C14 C14 C 0 1 N N S -10.591 34.209 41.147 -2.440 -0.810 0.148  THR 4 CA   polymer 1 1 22 ? ? ? 
PRD_000301 C15 C15 C 0 1 N N N -9.904  35.112 40.138 -3.655 0.049  0.388  THR 4 C    polymer 1 1 23 ? ? ? 
PRD_000301 O6  O6  O 0 1 N N N -9.516  36.234 40.433 -3.524 1.193  0.768  THR 4 O    polymer 1 1 24 ? ? ? 
PRD_000301 C16 C16 C 0 1 N N R -12.109 34.436 41.083 -2.496 -2.038 1.059  THR 4 CB   polymer 1 1 25 ? ? ? 
PRD_000301 O7  O7  O 0 1 N N N -12.435 35.725 41.566 -2.638 -1.618 2.418  THR 4 OG1  polymer 1 1 26 ? ? ? 
PRD_000301 C17 C17 C 0 1 N N N -12.852 33.412 41.878 -1.204 -2.845 0.907  THR 4 CG2  polymer 1 1 27 ? ? ? 
PRD_000301 C18 C18 C 0 1 N N N -10.595 35.908 37.036 -6.453 0.318  1.892  ASJ 5 C    polymer 1 1 28 ? ? ? 
PRD_000301 N4  N4  N 0 1 N N N -9.794  34.617 38.910 -4.887 -0.455 0.180  ASJ 5 N    polymer 1 1 29 ? ? ? 
PRD_000301 O8  O8  O 0 1 N N N -10.286 36.748 35.959 -6.858 -1.011 2.224  ASJ 5 O    polymer 1 1 30 ? ? ? 
PRD_000301 C19 C19 C 0 1 N N S -9.383  35.442 37.779 -6.069 0.380  0.413  ASJ 5 CA   polymer 1 1 31 ? ? ? 
PRD_000301 C20 C20 C 0 1 N N N -8.478  34.590 36.838 -7.232 -0.134 -0.438 ASJ 5 CB   polymer 1 1 32 ? ? ? 
PRD_000301 C21 C21 C 0 1 N N N -7.047  34.539 37.348 -6.902 0.041  -1.898 ASJ 5 CG   polymer 1 1 33 ? ? ? 
PRD_000301 O9  O9  O 0 1 N N N -6.641  35.389 38.158 -7.782 -0.343 -2.836 ASJ 5 OD1  polymer 1 1 34 ? ? ? 
PRD_000301 O10 O10 O 0 1 N N N -6.283  33.617 36.938 -5.845 0.526  -2.225 ASJ 5 OD2  polymer 1 1 35 ? ? ? 
PRD_000301 H1  H1  H 0 1 N N N -6.505  32.667 50.822 7.829  0.719  2.199  ACE 1 H1   polymer 1 1 36 ? ? ? 
PRD_000301 H2  H2  H 0 1 N N N -8.228  32.163 50.773 8.487  0.448  0.567  ACE 1 H2   polymer 1 1 37 ? ? ? 
PRD_000301 H3  H3  H 0 1 N N N -6.929  30.923 50.755 7.555  1.923  0.918  ACE 1 H3   polymer 1 1 38 ? ? ? 
PRD_000301 H4  H4  H 0 1 N N N -8.498  30.462 48.828 6.474  0.665  -1.209 ILE 2 H    polymer 1 1 39 ? ? ? 
PRD_000301 H5  H5  H 0 1 N N N -7.015  30.936 46.386 4.553  -0.375 -1.993 ILE 2 HA   polymer 1 1 40 ? ? ? 
PRD_000301 H6  H6  H 0 1 N N N -8.633  29.013 47.153 5.045  -2.142 0.447  ILE 2 HB   polymer 1 1 41 ? ? ? 
PRD_000301 H7  H7  H 0 0 N N N -8.590  30.054 44.303 5.831  -2.523 -2.477 ILE 2 HG12 polymer 1 1 42 ? ? ? 
PRD_000301 H8  H8  H 0 0 N N N -7.420  28.938 45.086 6.946  -2.005 -1.190 ILE 2 HG13 polymer 1 1 43 ? ? ? 
PRD_000301 H9  H9  H 0 0 N N N -10.902 29.164 46.244 3.407  -2.593 -2.089 ILE 2 HG21 polymer 1 1 44 ? ? ? 
PRD_000301 H10 H10 H 0 0 N N N -10.589 30.337 47.568 3.682  -3.794 -0.804 ILE 2 HG22 polymer 1 1 45 ? ? ? 
PRD_000301 H11 H11 H 0 0 N N N -10.615 30.895 45.861 2.744  -2.321 -0.460 ILE 2 HG23 polymer 1 1 46 ? ? ? 
PRD_000301 H12 H12 H 0 0 N N N -8.991  27.728 43.647 5.364  -4.615 -1.230 ILE 2 HD11 polymer 1 1 47 ? ? ? 
PRD_000301 H13 H13 H 0 0 N N N -9.201  27.273 45.372 7.103  -4.450 -1.573 ILE 2 HD12 polymer 1 1 48 ? ? ? 
PRD_000301 H14 H14 H 0 0 N N N -10.370 28.389 44.589 6.480  -4.097 0.057  ILE 2 HD13 polymer 1 1 49 ? ? ? 
PRD_000301 H15 H15 H 0 1 N N N -7.520  32.177 44.641 2.150  -0.611 -1.416 GLU 3 H    polymer 1 1 50 ? ? ? 
PRD_000301 H16 H16 H 0 1 N N N -9.554  34.340 45.026 1.398  0.373  1.228  GLU 3 HA   polymer 1 1 51 ? ? ? 
PRD_000301 H17 H17 H 0 1 N N N -6.788  34.533 43.728 0.837  1.956  -1.319 GLU 3 HB2  polymer 1 1 52 ? ? ? 
PRD_000301 H18 H18 H 0 1 N N N -8.011  35.847 43.811 0.073  2.274  0.257  GLU 3 HB3  polymer 1 1 53 ? ? ? 
PRD_000301 H19 H19 H 0 1 N N N -7.938  35.698 46.313 2.306  2.655  1.264  GLU 3 HG2  polymer 1 1 54 ? ? ? 
PRD_000301 H20 H20 H 0 1 N N N -6.631  34.474 46.172 3.071  2.337  -0.312 GLU 3 HG3  polymer 1 1 55 ? ? ? 
PRD_000301 H21 H21 H 0 1 N N N -5.099  37.646 46.697 2.724  5.987  -0.209 GLU 3 HE2  polymer 1 1 56 ? ? ? 
PRD_000301 H22 H22 H 0 1 N N N -10.324 35.248 42.980 -1.271 0.710  1.061  THR 4 H    polymer 1 1 57 ? ? ? 
PRD_000301 H23 H23 H 0 1 N N N -10.397 33.167 40.854 -2.421 -1.130 -0.893 THR 4 HA   polymer 1 1 58 ? ? ? 
PRD_000301 H24 H24 H 0 1 N N N -12.419 34.350 40.031 -3.347 -2.659 0.780  THR 4 HB   polymer 1 1 59 ? ? ? 
PRD_000301 H25 H25 H 0 1 N N N -13.375 35.852 41.521 -2.680 -2.346 3.052  THR 4 HG1  polymer 1 1 60 ? ? ? 
PRD_000301 H26 H26 H 0 0 N N N -13.932 33.606 41.809 -0.353 -2.224 1.186  THR 4 HG21 polymer 1 1 61 ? ? ? 
PRD_000301 H27 H27 H 0 0 N N N -12.634 32.410 41.480 -1.244 -3.720 1.556  THR 4 HG22 polymer 1 1 62 ? ? ? 
PRD_000301 H28 H28 H 0 0 N N N -12.537 33.466 42.931 -1.096 -3.165 -0.129 THR 4 HG23 polymer 1 1 63 ? ? ? 
PRD_000301 H29 H29 H 0 1 N N N -11.245 36.457 37.734 -7.276 1.007  2.083  ASJ 5 H3   polymer 1 1 64 ? ? ? 
PRD_000301 H30 H30 H 0 1 N Y N -11.131 35.028 36.652 -5.595 0.600  2.503  ASJ 5 HAA  polymer 1 1 65 ? ? ? 
PRD_000301 H31 H31 H 0 1 N N N -9.999  33.650 38.756 -4.992 -1.370 -0.124 ASJ 5 H    polymer 1 1 66 ? ? ? 
PRD_000301 H32 H32 H 0 1 N N N -11.088 37.014 35.524 -7.117 -1.124 3.149  ASJ 5 HO   polymer 1 1 67 ? ? ? 
PRD_000301 H33 H33 H 0 1 N N N -8.809  36.311 38.132 -5.845 1.411  0.138  ASJ 5 HA   polymer 1 1 68 ? ? ? 
PRD_000301 H34 H34 H 0 1 N N N -8.877  33.566 36.787 -7.398 -1.190 -0.227 ASJ 5 HB   polymer 1 1 69 ? ? ? 
PRD_000301 H35 H35 H 0 1 N N N -8.485  35.037 35.833 -8.134 0.430  -0.200 ASJ 5 HBA  polymer 1 1 70 ? ? ? 
PRD_000301 H36 H36 H 0 0 N N N -5.733  35.212 38.375 -7.526 -0.211 -3.759 ASJ 5 HOD1 polymer 1 1 71 ? ? ? 
# 
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_000301 C1  O1  DOUB N N 1  
PRD_000301 C1  C2  SING N N 2  
PRD_000301 C2  H1  SING N N 3  
PRD_000301 C2  H2  SING N N 4  
PRD_000301 C2  H3  SING N N 5  
PRD_000301 N1  C3  SING N N 6  
PRD_000301 N1  H4  SING N N 7  
PRD_000301 C3  C4  SING N N 8  
PRD_000301 C3  C5  SING N N 9  
PRD_000301 C3  H5  SING N N 10 
PRD_000301 C4  O2  DOUB N N 11 
PRD_000301 C5  C6  SING N N 12 
PRD_000301 C5  C7  SING N N 13 
PRD_000301 C5  H6  SING N N 14 
PRD_000301 C6  C8  SING N N 15 
PRD_000301 C6  H7  SING N N 16 
PRD_000301 C6  H8  SING N N 17 
PRD_000301 C7  H9  SING N N 18 
PRD_000301 C7  H10 SING N N 19 
PRD_000301 C7  H11 SING N N 20 
PRD_000301 C8  H12 SING N N 21 
PRD_000301 C8  H13 SING N N 22 
PRD_000301 C8  H14 SING N N 23 
PRD_000301 N2  C9  SING N N 24 
PRD_000301 N2  H15 SING N N 25 
PRD_000301 C9  C10 SING N N 26 
PRD_000301 C9  C11 SING N N 27 
PRD_000301 C9  H16 SING N N 28 
PRD_000301 C10 O3  DOUB N N 29 
PRD_000301 C11 C12 SING N N 30 
PRD_000301 C11 H17 SING N N 31 
PRD_000301 C11 H18 SING N N 32 
PRD_000301 C12 C13 SING N N 33 
PRD_000301 C12 H19 SING N N 34 
PRD_000301 C12 H20 SING N N 35 
PRD_000301 C13 O4  DOUB N N 36 
PRD_000301 C13 O5  SING N N 37 
PRD_000301 O5  H21 SING N N 38 
PRD_000301 N3  C14 SING N N 39 
PRD_000301 N3  H22 SING N N 40 
PRD_000301 C14 C15 SING N N 41 
PRD_000301 C14 C16 SING N N 42 
PRD_000301 C14 H23 SING N N 43 
PRD_000301 C15 O6  DOUB N N 44 
PRD_000301 C16 O7  SING N N 45 
PRD_000301 C16 C17 SING N N 46 
PRD_000301 C16 H24 SING N N 47 
PRD_000301 O7  H25 SING N N 48 
PRD_000301 C17 H26 SING N N 49 
PRD_000301 C17 H27 SING N N 50 
PRD_000301 C17 H28 SING N N 51 
PRD_000301 C18 O8  SING N N 52 
PRD_000301 C18 C19 SING N N 53 
PRD_000301 C18 H29 SING N N 54 
PRD_000301 C18 H30 SING N N 55 
PRD_000301 C19 N4  SING N N 56 
PRD_000301 N4  H31 SING N N 57 
PRD_000301 O8  H32 SING N N 58 
PRD_000301 C20 C19 SING N N 59 
PRD_000301 C19 H33 SING N N 60 
PRD_000301 C20 C21 SING N N 61 
PRD_000301 C20 H34 SING N N 62 
PRD_000301 C20 H35 SING N N 63 
PRD_000301 C21 O10 DOUB N N 64 
PRD_000301 C21 O9  SING N N 65 
PRD_000301 O9  H36 SING N N 66 
PRD_000301 C1  N1  SING N N 67 
PRD_000301 C15 N4  SING N N 68 
PRD_000301 C4  N2  SING N N 69 
PRD_000301 C10 N3  SING N N 70 
# 
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_000301 SMILES           ACDLabs              12.01 "O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)CC)CCC(=O)O)C(O)C"                                                                                                                                                  
PRD_000301 InChI            InChI                1.03  "InChI=1S/C21H36N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h10-11,13-14,17-18,26-27H,5-9H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)" 
PRD_000301 InChIKey         InChI                1.03  UKJANCPUSFCDHJ-UHFFFAOYSA-N                                                                                                                                                                                          
PRD_000301 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)CC(O)=O"                                                                                                                       
PRD_000301 SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CO)CC(O)=O"                                                                                                                                
PRD_000301 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)C"                                                                                                                     
PRD_000301 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)CO)NC(=O)C"                                                                                                                                                  
# 
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_000301 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-threoninamide"                                                                                                               
PRD_000301 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
