data_PRDCC_001069
# 
_chem_comp.id                                    PRD_001069 
_chem_comp.name                                  "N-acetyl-L-alanyl-L-alanyl-N-[(2S)-1-hydroxypropan-2-yl]-L-prolinamide" 
_chem_comp.formula                               "C16 H28 N4 O5" 
_chem_comp.formula_weight                        356.417 
_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_001069 C1  C1  C 0 1 N N N 12.868 16.991 91.928 6.843  -0.817 0.033  ACE 1 C   polymer 1 1 1  ? ? ? 
PRD_001069 O1  O1  O 0 1 N N N 11.850 17.293 91.265 6.772  -1.987 -0.282 ACE 1 O   polymer 1 1 2  ? ? ? 
PRD_001069 C2  C2  C 0 1 N N N 12.794 16.842 93.444 8.187  -0.144 0.134  ACE 1 CH3 polymer 1 1 3  ? ? ? 
PRD_001069 N1  N1  N 0 1 N N N 14.047 17.024 91.348 5.718  -0.119 0.288  ALA 2 N   polymer 1 1 4  ? ? ? 
PRD_001069 C3  C3  C 0 1 N N S 14.265 17.253 89.930 4.411  -0.772 0.184  ALA 2 CA  polymer 1 1 5  ? ? ? 
PRD_001069 C4  C4  C 0 1 N N N 14.533 15.914 89.286 3.353  0.264  -0.096 ALA 2 C   polymer 1 1 6  ? ? ? 
PRD_001069 O2  O2  O 0 1 N N N 15.142 14.983 89.882 3.661  1.432  -0.199 ALA 2 O   polymer 1 1 7  ? ? ? 
PRD_001069 C5  C5  C 0 1 N N N 15.466 18.140 89.704 4.091  -1.485 1.500  ALA 2 CB  polymer 1 1 8  ? ? ? 
PRD_001069 N2  N2  N 0 1 N N N 14.079 15.784 88.024 2.065  -0.108 -0.233 ALA 3 N   polymer 1 1 9  ? ? ? 
PRD_001069 C6  C6  C 0 1 N N S 14.307 14.518 87.297 1.036  0.899  -0.505 ALA 3 CA  polymer 1 1 10 ? ? ? 
PRD_001069 C7  C7  C 0 1 N N N 14.549 14.900 85.838 -0.299 0.396  -0.021 ALA 3 C   polymer 1 1 11 ? ? ? 
PRD_001069 O3  O3  O 0 1 N N N 14.035 15.922 85.365 -0.503 -0.796 0.068  ALA 3 O   polymer 1 1 12 ? ? ? 
PRD_001069 C8  C8  C 0 1 N N N 13.045 13.643 87.367 0.967  1.162  -2.011 ALA 3 CB  polymer 1 1 13 ? ? ? 
PRD_001069 N3  N3  N 0 1 N N N 15.312 14.113 85.095 -1.267 1.272  0.315  PRO 4 N   polymer 1 1 14 ? ? ? 
PRD_001069 C9  C9  C 0 1 N N S 15.500 14.416 83.664 -2.575 0.925  0.889  PRO 4 CA  polymer 1 1 15 ? ? ? 
PRD_001069 C10 C10 C 0 1 N N N 14.184 14.220 82.963 -3.325 0.018  -0.053 PRO 4 C   polymer 1 1 16 ? ? ? 
PRD_001069 O4  O4  O 0 1 N N N 13.353 13.349 83.331 -2.822 -0.311 -1.106 PRO 4 O   polymer 1 1 17 ? ? ? 
PRD_001069 C11 C11 C 0 1 N N N 16.510 13.408 83.166 -3.355 2.242  1.082  PRO 4 CB  polymer 1 1 18 ? ? ? 
PRD_001069 C12 C12 C 0 1 N N N 17.140 12.795 84.492 -2.664 3.205  0.081  PRO 4 CG  polymer 1 1 19 ? ? ? 
PRD_001069 C13 C13 C 0 1 N N N 16.100 12.946 85.591 -1.188 2.737  0.171  PRO 4 CD  polymer 1 1 20 ? ? ? 
PRD_001069 C14 C14 C 0 1 N N N 13.396 14.231 79.627 -6.786 -1.171 -0.391 2A1 5 C   polymer 1 1 21 ? ? ? 
PRD_001069 N4  N4  N 0 1 N N N 13.939 14.966 81.854 -4.554 -0.426 0.275  2A1 5 N   polymer 1 1 22 ? ? ? 
PRD_001069 O5  O5  O 0 1 N N N 12.379 13.919 78.708 -7.097 -1.649 0.919  2A1 5 O   polymer 1 1 23 ? ? ? 
PRD_001069 C15 C15 C 0 1 N N S 12.823 14.684 80.943 -5.283 -1.307 -0.641 2A1 5 CA  polymer 1 1 24 ? ? ? 
PRD_001069 C16 C16 C 0 1 N N N 12.040 15.985 80.898 -4.855 -2.757 -0.402 2A1 5 C3  polymer 1 1 25 ? ? ? 
PRD_001069 H1  H1  H 0 1 N N N 11.766 17.037 93.782 8.972  -0.860 -0.110 ACE 1 H1  polymer 1 1 26 ? ? ? 
PRD_001069 H2  H2  H 0 1 N N N 13.085 15.820 93.726 8.228  0.692  -0.564 ACE 1 H2  polymer 1 1 27 ? ? ? 
PRD_001069 H3  H3  H 0 1 N N N 13.478 17.562 93.917 8.334  0.223  1.150  ACE 1 H3  polymer 1 1 28 ? ? ? 
PRD_001069 H4  H4  H 0 1 N N N 14.852 16.881 91.924 5.775  0.816  0.540  ALA 2 H   polymer 1 1 29 ? ? ? 
PRD_001069 H5  H5  H 0 1 N N N 13.375 17.712 89.473 4.432  -1.499 -0.628 ALA 2 HA  polymer 1 1 30 ? ? ? 
PRD_001069 H6  H6  H 0 1 N N N 15.608 18.297 88.625 4.856  -2.234 1.702  ALA 2 HB1 polymer 1 1 31 ? ? ? 
PRD_001069 H7  H7  H 0 1 N N N 15.304 19.110 90.197 4.071  -0.758 2.311  ALA 2 HB2 polymer 1 1 32 ? ? ? 
PRD_001069 H8  H8  H 0 1 N N N 16.361 17.659 90.126 3.118  -1.971 1.422  ALA 2 HB3 polymer 1 1 33 ? ? ? 
PRD_001069 H9  H9  H 0 1 N N N 13.592 16.538 87.583 1.819  -1.043 -0.150 ALA 3 H   polymer 1 1 34 ? ? ? 
PRD_001069 H10 H10 H 0 1 N N N 15.173 13.975 87.703 1.287  1.824  0.014  ALA 3 HA  polymer 1 1 35 ? ? ? 
PRD_001069 H11 H11 H 0 1 N N N 13.220 12.702 86.825 0.630  0.260  -2.522 ALA 3 HB1 polymer 1 1 36 ? ? ? 
PRD_001069 H12 H12 H 0 1 N N N 12.810 13.422 88.419 0.265  1.973  -2.205 ALA 3 HB2 polymer 1 1 37 ? ? ? 
PRD_001069 H13 H13 H 0 1 N N N 12.201 14.179 86.908 1.955  1.440  -2.377 ALA 3 HB3 polymer 1 1 38 ? ? ? 
PRD_001069 H14 H14 H 0 1 N N N 15.871 15.442 83.519 -2.438 0.428  1.850  PRO 4 HA  polymer 1 1 39 ? ? ? 
PRD_001069 H15 H15 H 0 1 N N N 16.018 12.625 82.570 -4.406 2.109  0.826  PRO 4 HB2 polymer 1 1 40 ? ? ? 
PRD_001069 H16 H16 H 0 1 N N N 17.284 13.899 82.558 -3.250 2.607  2.104  PRO 4 HB3 polymer 1 1 41 ? ? ? 
PRD_001069 H17 H17 H 0 1 N N N 17.378 11.732 84.341 -3.059 3.071  -0.926 PRO 4 HG2 polymer 1 1 42 ? ? ? 
PRD_001069 H18 H18 H 0 1 N N N 18.056 13.341 84.762 -2.764 4.241  0.403  PRO 4 HG3 polymer 1 1 43 ? ? ? 
PRD_001069 H19 H19 H 0 1 N N N 16.570 13.162 86.562 -0.701 3.177  1.041  PRO 4 HD2 polymer 1 1 44 ? ? ? 
PRD_001069 H20 H20 H 0 1 N N N 15.474 12.046 85.678 -0.650 3.000  -0.739 PRO 4 HD3 polymer 1 1 45 ? ? ? 
PRD_001069 H21 H21 H 0 1 N N N 14.015 13.337 79.794 -7.332 -1.758 -1.130 2A1 5 H1  polymer 1 1 46 ? ? ? 
PRD_001069 H22 H22 H 0 1 N N N 14.020 15.036 79.212 -7.075 -0.124 -0.474 2A1 5 H1A polymer 1 1 47 ? ? ? 
PRD_001069 H23 H23 H 0 0 N N N 14.542 15.737 81.651 -4.957 -0.163 1.117  2A1 5 H2  polymer 1 1 48 ? ? ? 
PRD_001069 H24 H24 H 0 1 N N N 12.768 13.637 77.888 -8.035 -1.593 1.147  2A1 5 HO1 polymer 1 1 49 ? ? ? 
PRD_001069 H25 H25 H 0 1 N N N 12.187 13.890 81.360 -5.059 -1.027 -1.670 2A1 5 HA  polymer 1 1 50 ? ? ? 
PRD_001069 H26 H26 H 0 1 N N N 11.667 16.224 81.905 -5.080 -3.037 0.627  2A1 5 H3  polymer 1 1 51 ? ? ? 
PRD_001069 H27 H27 H 0 1 N N N 12.696 16.796 80.548 -5.398 -3.412 -1.084 2A1 5 H3A polymer 1 1 52 ? ? ? 
PRD_001069 H28 H28 H 0 1 N N N 11.190 15.877 80.208 -3.784 -2.854 -0.580 2A1 5 H3B polymer 1 1 53 ? ? ? 
# 
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_001069 C1  O1  DOUB N N 1  
PRD_001069 C1  C2  SING N N 2  
PRD_001069 C2  H1  SING N N 3  
PRD_001069 C2  H2  SING N N 4  
PRD_001069 C2  H3  SING N N 5  
PRD_001069 N1  C3  SING N N 6  
PRD_001069 N1  H4  SING N N 7  
PRD_001069 C3  C4  SING N N 8  
PRD_001069 C3  C5  SING N N 9  
PRD_001069 C3  H5  SING N N 10 
PRD_001069 C4  O2  DOUB N N 11 
PRD_001069 C5  H6  SING N N 12 
PRD_001069 C5  H7  SING N N 13 
PRD_001069 C5  H8  SING N N 14 
PRD_001069 N2  C6  SING N N 15 
PRD_001069 N2  H9  SING N N 16 
PRD_001069 C6  C7  SING N N 17 
PRD_001069 C6  C8  SING N N 18 
PRD_001069 C6  H10 SING N N 19 
PRD_001069 C7  O3  DOUB N N 20 
PRD_001069 C8  H11 SING N N 21 
PRD_001069 C8  H12 SING N N 22 
PRD_001069 C8  H13 SING N N 23 
PRD_001069 N3  C9  SING N N 24 
PRD_001069 N3  C13 SING N N 25 
PRD_001069 C9  C10 SING N N 26 
PRD_001069 C9  C11 SING N N 27 
PRD_001069 C9  H14 SING N N 28 
PRD_001069 C10 O4  DOUB N N 29 
PRD_001069 C11 C12 SING N N 30 
PRD_001069 C11 H15 SING N N 31 
PRD_001069 C11 H16 SING N N 32 
PRD_001069 C12 C13 SING N N 33 
PRD_001069 C12 H17 SING N N 34 
PRD_001069 C12 H18 SING N N 35 
PRD_001069 C13 H19 SING N N 36 
PRD_001069 C13 H20 SING N N 37 
PRD_001069 C14 O5  SING N N 38 
PRD_001069 C14 C15 SING N N 39 
PRD_001069 N4  C15 SING N N 40 
PRD_001069 C15 C16 SING N N 41 
PRD_001069 C14 H21 SING N N 42 
PRD_001069 C14 H22 SING N N 43 
PRD_001069 N4  H23 SING N N 44 
PRD_001069 O5  H24 SING N N 45 
PRD_001069 C15 H25 SING N N 46 
PRD_001069 C16 H26 SING N N 47 
PRD_001069 C16 H27 SING N N 48 
PRD_001069 C16 H28 SING N N 49 
PRD_001069 C1  N1  SING N N 50 
PRD_001069 C4  N2  SING N N 51 
PRD_001069 C7  N3  SING N N 52 
PRD_001069 C10 N4  SING N N 53 
# 
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_001069 SMILES           ACDLabs              12.01 "O=C(NC(C)CO)C1N(C(=O)C(NC(=O)C(NC(=O)C)C)C)CCC1"                                                                                                                      
PRD_001069 InChI            InChI                1.03  "InChI=1S/C16H28N4O5/c1-9(8-21)17-15(24)13-6-5-7-20(13)16(25)11(3)19-14(23)10(2)18-12(4)22/h9-11,13,21H,5-8H2,1-4H3,(H,17,24)(H,18,22)(H,19,23)/t9-,10?,11?,13?/m0/s1" 
PRD_001069 InChIKey         InChI                1.03  KSORQDIMNOKZGR-UZJKLBMHSA-N                                                                                                                                            
PRD_001069 SMILES_CANONICAL CACTVS               3.370 "C[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@H](C)NC(C)=O"                                                                                                      
PRD_001069 SMILES           CACTVS               3.370 "C[CH](CO)NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(C)=O"                                                                                                            
PRD_001069 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C"                                                                                                      
PRD_001069 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)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_001069 "SYSTEMATIC NAME" ACDLabs              12.01 "N-acetyl-L-alanyl-L-alanyl-N-[(2S)-1-hydroxypropan-2-yl]-L-prolinamide"                                              
PRD_001069 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-oxidanylpropan-2-yl]pyrrolidine-2-carboxamide" 
# 
