data_8KR
# 
_chem_comp.id                                    8KR 
_chem_comp.name                                  "(2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxidanyl-pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O3" 
_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                        279.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8KR 
_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        5Y1R 
_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 
8KR O1  O1  O 0 1 N N N 17.060 11.155 10.524 0.795  0.523  1.283  O1  8KR 1  
8KR C1  C1  C 0 1 N N N 16.194 10.319 10.786 0.600  0.218  0.122  C1  8KR 2  
8KR N   N1  N 0 1 N N N 16.632 9.021  10.876 1.643  -0.034 -0.693 N   8KR 3  
8KR CA  C2  C 0 1 Y N N 15.871 7.767  11.103 2.951  0.162  -0.236 CA  8KR 4  
8KR C   C3  C 0 1 Y N N 16.017 6.811  10.110 3.197  1.032  0.818  C   8KR 5  
8KR C4  C4  C 0 1 Y N N 15.334 5.612  10.327 4.489  1.223  1.267  C4  8KR 6  
8KR CD1 C5  C 0 1 Y N N 14.605 5.396  11.475 5.538  0.549  0.667  CD1 8KR 7  
8KR CG1 C6  C 0 1 Y N N 14.518 6.350  12.433 5.296  -0.317 -0.383 CG1 8KR 8  
8KR CB  C7  C 0 1 Y N N 15.181 7.573  12.282 4.006  -0.516 -0.833 CB  8KR 9  
8KR CG2 C8  C 0 1 N N N 15.006 8.541  13.363 3.743  -1.466 -1.973 CG2 8KR 10 
8KR N2  N2  N 0 1 N N N 14.841 10.503 10.933 -0.660 0.127  -0.348 N2  8KR 11 
8KR C9  C9  C 0 1 N N R 14.445 11.823 10.772 -1.789 0.501  0.506  C9  8KR 12 
8KR C10 C10 C 0 1 N N N 13.531 11.987 11.949 -2.245 -0.717 1.311  C10 8KR 13 
8KR C11 C11 C 0 1 N N N 13.276 13.356 12.465 -2.532 -1.880 0.358  C11 8KR 14 
8KR C12 C12 C 0 1 N N N 14.472 14.046 13.142 -2.804 -3.148 1.169  C12 8KR 15 
8KR C13 C13 C 0 1 N N N 12.168 13.410 13.483 -3.757 -1.548 -0.496 C13 8KR 16 
8KR C14 C14 C 0 1 N N N 13.571 11.967 9.546  -2.928 0.991  -0.351 C14 8KR 17 
8KR O2  O2  O 0 1 N N N 12.845 11.097 9.042  -2.802 1.038  -1.556 O2  8KR 18 
8KR N3  N3  N 0 1 N N N 13.903 13.047 8.794  -4.085 1.378  0.221  N3  8KR 19 
8KR O3  O3  O 0 1 N N N 13.090 13.289 7.680  -5.155 1.838  -0.584 O3  8KR 20 
8KR H1  H1  H 0 1 N N N 17.619 8.902  10.772 1.487  -0.351 -1.596 H1  8KR 21 
8KR H2  H2  H 0 1 N N N 16.618 6.981  9.229  2.379  1.559  1.287  H2  8KR 22 
8KR H3  H3  H 0 1 N N N 15.379 4.836  9.577  4.681  1.899  2.087  H3  8KR 23 
8KR H4  H4  H 0 1 N N N 14.096 4.454  11.614 6.547  0.701  1.020  H4  8KR 24 
8KR H5  H5  H 0 1 N N N 13.932 6.165  13.321 6.117  -0.841 -0.849 H5  8KR 25 
8KR H6  H6  H 0 1 N N N 14.117 9.157  13.164 3.797  -0.924 -2.917 H6  8KR 26 
8KR H7  H7  H 0 1 N N N 14.876 8.007  14.316 4.491  -2.259 -1.966 H7  8KR 27 
8KR H8  H8  H 0 1 N N N 15.894 9.188  13.423 2.750  -1.902 -1.861 H8  8KR 28 
8KR H9  H9  H 0 1 N N N 14.204 9.759  11.136 -0.819 -0.185 -1.253 H9  8KR 29 
8KR H10 H10 H 0 1 N N N 15.272 12.548 10.780 -1.482 1.293  1.189  H10 8KR 30 
8KR H11 H11 H 0 1 N N N 12.557 11.561 11.666 -1.460 -1.006 2.010  H11 8KR 31 
8KR H12 H12 H 0 1 N N N 13.960 11.403 12.777 -3.151 -0.469 1.865  H12 8KR 32 
8KR H13 H13 H 0 1 N N N 12.976 13.986 11.614 -1.670 -2.040 -0.289 H13 8KR 33 
8KR H14 H14 H 0 1 N N N 14.173 15.048 13.484 -3.666 -2.988 1.816  H14 8KR 34 
8KR H15 H15 H 0 1 N N N 14.801 13.447 14.004 -3.009 -3.976 0.490  H15 8KR 35 
8KR H16 H16 H 0 1 N N N 15.299 14.136 12.422 -1.931 -3.385 1.778  H16 8KR 36 
8KR H17 H17 H 0 1 N N N 12.031 14.447 13.822 -3.492 -0.789 -1.233 H17 8KR 37 
8KR H18 H18 H 0 1 N N N 11.234 13.047 13.028 -4.097 -2.448 -1.008 H18 8KR 38 
8KR H19 H19 H 0 1 N N N 12.428 12.774 14.342 -4.555 -1.170 0.143  H19 8KR 39 
8KR H20 H20 H 0 1 N N N 14.680 13.634 9.021  -4.186 1.340  1.185  H20 8KR 40 
8KR H21 H21 H 0 1 N N N 12.500 12.556 7.553  -5.942 2.092  -0.085 H21 8KR 41 
# 
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 
8KR O3  N3  SING N N 1  
8KR N3  C14 SING N N 2  
8KR O2  C14 DOUB N N 3  
8KR C14 C9  SING N N 4  
8KR C   C4  DOUB Y N 5  
8KR C   CA  SING Y N 6  
8KR C4  CD1 SING Y N 7  
8KR O1  C1  DOUB N N 8  
8KR C9  N2  SING N N 9  
8KR C9  C10 SING N N 10 
8KR C1  N   SING N N 11 
8KR C1  N2  SING N N 12 
8KR N   CA  SING N N 13 
8KR CA  CB  DOUB Y N 14 
8KR CD1 CG1 DOUB Y N 15 
8KR C10 C11 SING N N 16 
8KR CB  CG1 SING Y N 17 
8KR CB  CG2 SING N N 18 
8KR C11 C12 SING N N 19 
8KR C11 C13 SING N N 20 
8KR N   H1  SING N N 21 
8KR C   H2  SING N N 22 
8KR C4  H3  SING N N 23 
8KR CD1 H4  SING N N 24 
8KR CG1 H5  SING N N 25 
8KR CG2 H6  SING N N 26 
8KR CG2 H7  SING N N 27 
8KR CG2 H8  SING N N 28 
8KR N2  H9  SING N N 29 
8KR C9  H10 SING N N 30 
8KR C10 H11 SING N N 31 
8KR C10 H12 SING N N 32 
8KR C11 H13 SING N N 33 
8KR C12 H14 SING N N 34 
8KR C12 H15 SING N N 35 
8KR C12 H16 SING N N 36 
8KR C13 H17 SING N N 37 
8KR C13 H18 SING N N 38 
8KR C13 H19 SING N N 39 
8KR N3  H20 SING N N 40 
8KR O3  H21 SING N N 41 
# 
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 
8KR InChI            InChI                1.03  "InChI=1S/C14H21N3O3/c1-9(2)8-12(13(18)17-20)16-14(19)15-11-7-5-4-6-10(11)3/h4-7,9,12,20H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1" 
8KR InChIKey         InChI                1.03  YFYYARIPVYPKOB-GFCCVEGCSA-N                                                                                                            
8KR SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H](NC(=O)Nc1ccccc1C)C(=O)NO"                                                                                                
8KR SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)Nc1ccccc1C)C(=O)NO"                                                                                                  
8KR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)N[C@H](CC(C)C)C(=O)NO"                                                                                                 
8KR SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)NC(CC(C)C)C(=O)NO"                                                                                                     
# 
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 
8KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-4-methyl-2-[(2-methylphenyl)carbamoylamino]-~{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 
8KR "Create component" 2017-07-26 PDBJ 
8KR "Initial release"  2018-08-01 RCSB 
# 
