data_8KO
# 
_chem_comp.id                                    8KO 
_chem_comp.name                                  "(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-26 
_chem_comp.pdbx_modified_date                    2018-07-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        323.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8KO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5Y19 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
8KO N   N1  N 0 1 N N N -11.684 -13.435 9.839  -1.613 0.677  1.149  N   8KO 1  
8KO CA  C1  C 0 1 N N R -12.893 -12.617 10.084 -1.575 -0.635 0.488  CA  8KO 2  
8KO CB  C2  C 0 1 N N N -13.682 -13.167 11.272 -2.947 -1.302 0.598  CB  8KO 3  
8KO CG  C3  C 0 1 Y N N -13.286 -12.610 12.620 -3.961 -0.497 -0.174 CG  8KO 4  
8KO CD2 C4  C 0 1 Y N N -12.527 -13.353 13.499 -4.656 0.521  0.452  CD2 8KO 5  
8KO CE2 C5  C 0 1 Y N N -12.233 -12.839 14.775 -5.585 1.260  -0.256 CE2 8KO 6  
8KO CZ  C6  C 0 1 Y N N -12.625 -11.579 15.143 -5.819 0.981  -1.590 CZ  8KO 7  
8KO CE1 C7  C 0 1 Y N N -13.370 -10.814 14.260 -5.124 -0.037 -2.215 CE1 8KO 8  
8KO CD1 C8  C 0 1 Y N N -13.712 -11.352 13.024 -4.191 -0.772 -1.508 CD1 8KO 9  
8KO C   C9  C 0 1 N N S -13.690 -12.749 8.757  -0.524 -1.516 1.166  C   8KO 10 
8KO O   O1  O 0 1 N N N -13.093 -12.924 7.634  -0.921 -1.783 2.512  O   8KO 11 
8KO C10 C10 C 0 1 N N N -14.263 -11.411 8.539  0.805  -0.804 1.166  C10 8KO 12 
8KO O2  O2  O 0 1 N N N -13.511 -10.546 8.124  1.313  -0.469 2.214  O2  8KO 13 
8KO N2  N2  N 0 1 N N N -15.594 -11.279 8.741  1.428  -0.540 0.000  N2  8KO 14 
8KO C11 C11 C 0 1 N N S -16.349 -10.030 8.566  2.719  0.152  -0.000 C11 8KO 15 
8KO C12 C12 C 0 1 N N N -17.124 -10.130 7.268  3.488  -0.204 -1.273 C12 8KO 16 
8KO C13 C13 C 0 1 N N N -16.952 -9.059  6.248  3.829  -1.696 -1.263 C13 8KO 17 
8KO C14 C14 C 0 1 N N N -17.462 -9.393  4.877  4.487  -2.077 -2.591 C14 8KO 18 
8KO C15 C15 C 0 1 N N N -15.890 -7.999  6.410  4.792  -1.991 -0.112 C15 8KO 19 
8KO C16 C16 C 0 1 N N N -17.391 -10.117 9.692  2.490  1.641  0.049  C16 8KO 20 
8KO O3  O3  O 0 1 N N N -17.535 -11.166 10.295 1.360  2.080  0.081  O3  8KO 21 
8KO N3  N3  N 0 1 N N N -18.164 -9.005  9.927  3.542  2.484  0.058  N3  8KO 22 
8KO O4  O4  O 0 1 N N N -19.197 -9.045  10.913 3.327  3.883  0.104  O4  8KO 23 
8KO H1  H1  H 0 1 N N N -11.097 -13.414 10.648 -2.254 1.299  0.679  H1  8KO 24 
8KO H2  H2  H 0 1 N N N -11.953 -14.379 9.648  -1.850 0.583  2.125  H2  8KO 25 
8KO H4  H4  H 0 1 N N N -12.627 -11.564 10.258 -1.317 -0.505 -0.563 H4  8KO 26 
8KO H5  H5  H 0 1 N N N -14.746 -12.939 11.109 -2.895 -2.310 0.188  H5  8KO 27 
8KO H6  H6  H 0 1 N N N -13.540 -14.257 11.299 -3.244 -1.352 1.646  H6  8KO 28 
8KO H7  H7  H 0 1 N N N -12.159 -14.326 13.209 -4.473 0.739  1.494  H7  8KO 29 
8KO H8  H8  H 0 1 N N N -11.687 -13.450 15.479 -6.129 2.055  0.233  H8  8KO 30 
8KO H9  H9  H 0 1 N N N -12.356 -11.186 16.112 -6.546 1.558  -2.143 H9  8KO 31 
8KO H10 H10 H 0 1 N N N -13.680 -9.815  14.528 -5.306 -0.255 -3.257 H10 8KO 32 
8KO H11 H11 H 0 1 N N N -14.330 -10.771 12.356 -3.644 -1.565 -1.998 H11 8KO 33 
8KO H12 H12 H 0 1 N N N -14.504 -13.472 8.914  -0.432 -2.456 0.621  H12 8KO 34 
8KO H13 H13 H 0 1 N N N -12.937 -12.082 7.223  -1.023 -0.990 3.056  H13 8KO 35 
8KO H14 H14 H 0 1 N N N -16.101 -12.091 9.031  1.021  -0.808 -0.839 H14 8KO 36 
8KO H15 H15 H 0 1 N N N -15.729 -9.123  8.629  3.296  -0.156 0.872  H15 8KO 37 
8KO H16 H16 H 0 1 N N N -18.192 -10.159 7.530  2.874  0.023  -2.145 H16 8KO 38 
8KO H17 H17 H 0 1 N N N -18.226 -10.181 4.951  4.730  -3.140 -2.583 H17 8KO 39 
8KO H18 H18 H 0 1 N N N -17.905 -8.495  4.422  3.801  -1.867 -3.411 H18 8KO 40 
8KO H19 H19 H 0 1 N N N -16.629 -9.748  4.252  5.400  -1.497 -2.723 H19 8KO 41 
8KO H20 H20 H 0 1 N N N -15.640 -7.889  7.476  5.035  -3.054 -0.105 H20 8KO 42 
8KO H21 H21 H 0 1 N N N -14.990 -8.294  5.851  5.705  -1.411 -0.245 H21 8KO 43 
8KO H22 H22 H 0 1 N N N -16.266 -7.041  6.021  4.323  -1.719 0.833  H22 8KO 44 
8KO H23 H23 H 0 1 N N N -18.003 -8.166  9.407  4.446  2.132  0.032  H23 8KO 45 
8KO H24 H24 H 0 1 N N N -19.219 -9.906  11.315 4.141  4.406  0.107  H24 8KO 46 
8KO H3  H3  H 0 1 N N N -16.837 -11.079 6.792  4.409  0.378  -1.317 H3  8KO 47 
8KO H25 H25 H 0 1 N N N -17.806 -8.439  6.560  2.915  -2.276 -1.131 H25 8KO 48 
# 
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 
8KO C14 C13 SING N N 1  
8KO C13 C15 SING N N 2  
8KO C13 C12 SING N N 3  
8KO C12 C11 SING N N 4  
8KO O   C   SING N N 5  
8KO O2  C10 DOUB N N 6  
8KO C10 N2  SING N N 7  
8KO C10 C   SING N N 8  
8KO C11 N2  SING N N 9  
8KO C11 C16 SING N N 10 
8KO C   CA  SING N N 11 
8KO C16 N3  SING N N 12 
8KO C16 O3  DOUB N N 13 
8KO N   CA  SING N N 14 
8KO N3  O4  SING N N 15 
8KO CA  CB  SING N N 16 
8KO CB  CG  SING N N 17 
8KO CG  CD1 DOUB Y N 18 
8KO CG  CD2 SING Y N 19 
8KO CD1 CE1 SING Y N 20 
8KO CD2 CE2 DOUB Y N 21 
8KO CE1 CZ  DOUB Y N 22 
8KO CE2 CZ  SING Y N 23 
8KO N   H1  SING N N 24 
8KO N   H2  SING N N 25 
8KO CA  H4  SING N N 26 
8KO CB  H5  SING N N 27 
8KO CB  H6  SING N N 28 
8KO CD2 H7  SING N N 29 
8KO CE2 H8  SING N N 30 
8KO CZ  H9  SING N N 31 
8KO CE1 H10 SING N N 32 
8KO CD1 H11 SING N N 33 
8KO C   H12 SING N N 34 
8KO O   H13 SING N N 35 
8KO N2  H14 SING N N 36 
8KO C11 H15 SING N N 37 
8KO C12 H16 SING N N 38 
8KO C14 H17 SING N N 39 
8KO C14 H18 SING N N 40 
8KO C14 H19 SING N N 41 
8KO C15 H20 SING N N 42 
8KO C15 H21 SING N N 43 
8KO C15 H22 SING N N 44 
8KO N3  H23 SING N N 45 
8KO O4  H24 SING N N 46 
8KO C12 H3  SING N N 47 
8KO C13 H25 SING N N 48 
# 
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 
8KO InChI            InChI                1.03  "InChI=1S/C16H25N3O4/c1-10(2)8-13(15(21)19-23)18-16(22)14(20)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,20,23H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+,14+/m1/s1" 
8KO InChIKey         InChI                1.03  PDGKGKXSTPZBJG-RDBSUJKOSA-N                                                                                                                                     
8KO SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NO"                                                                                                          
8KO SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(=O)NO"                                                                                                              
8KO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O"                                                                                                         
8KO SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NO)NC(=O)C(C(Cc1ccccc1)N)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 
8KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-~{N}-oxidanyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8KO "Create component" 2017-07-26 PDBJ 
8KO "Initial release"  2018-08-01 RCSB 
# 
