data_K94
#

_chem_comp.id                                   K94
_chem_comp.name                                 "4-(difluoromethyl)-L-leucine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H13 F2 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-12
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       181.180
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K94
_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       6N0M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
K94  O1   O1   O  0  1  N  N  N  -31.068  52.983  78.682  -3.351   0.088  -0.973  O1   K94   1  
K94  C2   C1   C  0  1  N  N  N  -30.360  53.919  78.344  -2.719   0.299   0.035  C2   K94   2  
K94  O2   O2   O  0  1  N  N  N  -30.102  54.880  79.225  -3.173   1.180   0.940  O2   K94   3  
K94  C1   C2   C  0  1  N  N  S  -29.800  54.004  76.960  -1.424  -0.432   0.279  C1   K94   4  
K94  N1   N1   N  0  1  N  N  N  -30.740  53.351  76.017  -1.381  -1.642  -0.553  N1   K94   5  
K94  C3   C3   C  0  1  N  N  N  -29.615  55.475  76.635  -0.249   0.478  -0.083  C3   K94   6  
K94  C4   C4   C  0  1  N  N  N  -28.664  55.764  75.476   1.065  -0.218   0.277  C4   K94   7  
K94  C6   C5   C  0  1  N  N  N  -28.817  54.794  74.307   1.023  -0.661   1.741  C6   K94   8  
K94  C5   C6   C  0  1  N  N  N  -27.215  55.698  75.970   1.257  -1.442  -0.621  C5   K94   9  
K94  C7   C7   C  0  1  N  N  N  -29.064  57.178  75.032   2.230   0.752   0.071  C7   K94  10  
K94  F2   F1   F  0  1  N  N  N  -28.527  58.008  75.975   3.431   0.116   0.400  F2   K94  11  
K94  F1   F2   F  0  1  N  N  N  -28.668  57.517  73.758   2.268   1.158  -1.268  F1   K94  12  
K94  H1   H1   H  0  1  N  N  N  -30.537  54.683  80.046  -4.010   1.621   0.742  H1   K94  13  
K94  H2   H2   H  0  1  N  N  N  -28.824  53.498  76.924  -1.357  -0.712   1.330  H2   K94  14  
K94  H3   H3   H  0  1  N  N  N  -30.839  52.386  76.259  -0.968  -1.448  -1.453  H3   K94  15  
K94  H4   H4   H  0  1  N  N  N  -31.632  53.801  76.070  -0.888  -2.387  -0.083  H4   K94  16  
K94  H6   H6   H  0  1  N  N  N  -29.222  55.976  77.532  -0.268   0.688  -1.153  H6   K94  17  
K94  H7   H7   H  0  1  N  N  N  -30.600  55.895  76.382  -0.329   1.413   0.472  H7   K94  18  
K94  H8   H8   H  0  1  N  N  N  -28.529  53.782  74.629   1.959  -1.157   1.997  H8   K94  19  
K94  H9   H9   H  0  1  N  N  N  -29.864  54.788  73.971   0.887   0.211   2.380  H9   K94  20  
K94  H10  H10  H  0  1  N  N  N  -28.168  55.113  73.478   0.194  -1.353   1.887  H10  K94  21  
K94  H11  H11  H  0  1  N  N  N  -27.083  56.391  76.814   0.955  -1.197  -1.639  H11  K94  22  
K94  H12  H12  H  0  1  N  N  N  -26.986  54.673  76.298   2.306  -1.737  -0.615  H12  K94  23  
K94  H13  H13  H  0  1  N  N  N  -26.536  55.982  75.153   0.646  -2.265  -0.249  H13  K94  24  
K94  H14  H14  H  0  1  N  N  N  -30.161  57.232  75.090   2.093   1.624   0.711  H14  K94  25  
#   #
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
K94  F1  C7   SING  N  N   1  
K94  C6  C4   SING  N  N   2  
K94  C7  C4   SING  N  N   3  
K94  C7  F2   SING  N  N   4  
K94  C4  C5   SING  N  N   5  
K94  C4  C3   SING  N  N   6  
K94  N1  C1   SING  N  N   7  
K94  C3  C1   SING  N  N   8  
K94  C1  C2   SING  N  N   9  
K94  C2  O1   DOUB  N  N  10  
K94  C2  O2   SING  N  N  11  
K94  O2  H1   SING  N  N  12  
K94  C1  H2   SING  N  N  13  
K94  N1  H3   SING  N  N  14  
K94  N1  H4   SING  N  N  15  
K94  C3  H6   SING  N  N  16  
K94  C3  H7   SING  N  N  17  
K94  C6  H8   SING  N  N  18  
K94  C6  H9   SING  N  N  19  
K94  C6  H10  SING  N  N  20  
K94  C5  H11  SING  N  N  21  
K94  C5  H12  SING  N  N  22  
K94  C5  H13  SING  N  N  23  
K94  C7  H14  SING  N  N  24  
#   #
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
K94  SMILES            ACDLabs               12.01  "O=C(O)C(N)CC(C)(C)C(F)F"  
K94  InChI             InChI                 1.03   "InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1"  
K94  InChIKey          InChI                 1.03   HRFIMCJTDKEPPV-BYPYZUCNSA-N  
K94  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C[C@H](N)C(O)=O)C(F)F"  
K94  SMILES            CACTVS                3.385  "CC(C)(C[CH](N)C(O)=O)C(F)F"  
K94  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C[C@@H](C(=O)O)N)C(F)F"  
K94  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(CC(C(=O)O)N)C(F)F"  
#   #
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
K94  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(difluoromethyl)-L-leucine"  
K94  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-azanyl-5,5-bis(fluoranyl)-4,4-dimethyl-pentanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
K94  "Create component"  2018-11-12  RCSB  
K94  "Initial release"   2019-04-10  RCSB  
##
