data_HKE
#

_chem_comp.id                                   HKE
_chem_comp.name                                 "propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 Cl2 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-12-12
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       370.227
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKE
_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       6Q6O
_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
HKE  C2   C1   C   0  1  Y  N  N  5.086  -32.823   -9.756  -1.353  -1.837  -0.283  C2   HKE   1  
HKE  C3   C2   C   0  1  Y  N  N  4.621  -33.748   -8.799  -0.646  -0.643  -0.355  C3   HKE   2  
HKE  C13  C3   C   0  1  N  N  S  3.132  -35.653   -9.582   1.126  -0.503   1.375  C13  HKE   3  
HKE  C15  C4   C   0  1  N  N  N  2.100  -34.520   -9.831   1.043  -1.998   1.690  C15  HKE   4  
HKE  C19  C5   C   0  1  N  N  N  3.248  -36.524  -10.816   2.231  -0.261   0.378  C19  HKE   5  
HKE  C22  C6   C   0  1  N  N  N  2.611  -38.621  -11.796   4.468   0.310  -0.211  C22  HKE   6  
HKE  C24  C7   C   0  1  N  N  N  1.441  -38.517  -12.819   4.449   1.777  -0.646  C24  HKE   7  
HKE  C28  C8   C   0  1  N  N  N  2.570  -39.998  -11.087   5.845  -0.034   0.362  C28  HKE   8  
HKE  CL1  CL1  CL  0  0  N  N  N  5.420  -33.346  -11.393  -1.625  -2.594   1.255  CL1  HKE   9  
HKE  C4   C9   C   0  1  Y  N  N  4.353  -33.332   -7.484  -0.436  -0.037  -1.588  C4   HKE  10  
HKE  C5   C10  C   0  1  Y  N  N  4.531  -31.992   -7.127  -0.930  -0.624  -2.738  C5   HKE  11  
HKE  C7   C11  C   0  1  Y  N  N  4.992  -31.066   -8.082  -1.634  -1.813  -2.662  C7   HKE  12  
HKE  C9   C12  C   0  1  Y  N  N  5.274  -31.477   -9.400  -1.844  -2.418  -1.437  C9   HKE  13  
HKE  CL2  CL2  CL  0  0  N  N  N  3.784  -34.523   -6.332   0.445   1.455  -1.685  CL2  HKE  14  
HKE  N12  N1   N   0  1  N  N  N  4.445  -35.122   -9.130  -0.148  -0.051   0.811  N12  HKE  15  
HKE  O20  O1   O   0  1  N  N  N  3.974  -36.197  -11.747   2.016  -0.385  -0.804  O20  HKE  16  
HKE  O21  O2   O   0  1  N  N  N  2.499  -37.638  -10.739   3.453   0.093   0.805  O21  HKE  17  
HKE  C32  C13  C   0  1  N  N  N  5.507  -35.975   -8.996  -0.840   0.935   1.415  C32  HKE  18  
HKE  O33  O3   O   0  1  N  N  N  5.348  -37.151   -9.275  -0.407   1.450   2.429  O33  HKE  19  
HKE  C34  C14  C   0  1  Y  N  N  6.891  -35.685   -8.530  -2.115   1.388   0.850  C34  HKE  20  
HKE  O35  O4   O   0  1  Y  N  N  7.772  -36.697   -8.496  -2.706   0.905  -0.262  O35  HKE  21  
HKE  C36  C15  C   0  1  Y  N  N  8.877  -36.106   -8.021  -3.857   1.556  -0.473  C36  HKE  22  
HKE  C38  C16  C   0  1  Y  N  N  8.761  -34.806   -7.754  -4.024   2.472   0.506  C38  HKE  23  
HKE  C40  C17  C   0  1  Y  N  N  7.369  -34.515   -8.103  -2.916   2.368   1.362  C40  HKE  24  
HKE  H1   H1   H   0  1  N  N  N  2.729  -36.281   -8.774   1.335   0.050   2.290  H1   HKE  25  
HKE  H2   H2   H   0  1  N  N  N  2.021  -33.892   -8.932   0.244  -2.173   2.410  H2   HKE  26  
HKE  H3   H3   H   0  1  N  N  N  2.430  -33.904  -10.681   0.834  -2.551   0.774  H3   HKE  27  
HKE  H4   H4   H   0  1  N  N  N  1.118  -34.962  -10.057   1.991  -2.335   2.109  H4   HKE  28  
HKE  H5   H5   H   0  1  N  N  N  3.568  -38.514  -12.328   4.263  -0.326  -1.071  H5   HKE  29  
HKE  H6   H6   H   0  1  N  N  N  1.476  -37.538  -13.319   4.654   2.414   0.215  H6   HKE  30  
HKE  H7   H7   H   0  1  N  N  N  1.539  -39.315  -13.570   5.211   1.940  -1.408  H7   HKE  31  
HKE  H8   H8   H   0  1  N  N  N  0.482  -38.625  -12.291   3.469   2.023  -1.054  H8   HKE  32  
HKE  H9   H9   H   0  1  N  N  N  3.398  -40.065  -10.366   5.858  -1.079   0.672  H9   HKE  33  
HKE  H10  H10  H   0  1  N  N  N  1.613  -40.109  -10.556   6.607   0.129  -0.400  H10  HKE  34  
HKE  H11  H11  H   0  1  N  N  N  2.669  -40.798  -11.835   6.050   0.603   1.223  H11  HKE  35  
HKE  H12  H12  H   0  1  N  N  N  4.315  -31.668   -6.120  -0.768  -0.154  -3.697  H12  HKE  36  
HKE  H13  H13  H   0  1  N  N  N  5.131  -30.032   -7.802  -2.019  -2.269  -3.562  H13  HKE  37  
HKE  H14  H14  H   0  1  N  N  N  5.631  -30.765  -10.129  -2.393  -3.347  -1.382  H14  HKE  38  
HKE  H15  H15  H   0  1  N  N  N  9.799  -36.647   -7.865  -4.539   1.378  -1.291  H15  HKE  39  
HKE  H16  H16  H   0  1  N  N  N  9.512  -34.130   -7.372  -4.855   3.153   0.612  H16  HKE  40  
HKE  H17  H17  H   0  1  N  N  N  6.849  -33.571   -8.031  -2.732   2.952   2.252  H17  HKE  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
HKE  C24  C22  SING  N  N   1  
HKE  C22  C28  SING  N  N   2  
HKE  C22  O21  SING  N  N   3  
HKE  O20  C19  DOUB  N  N   4  
HKE  CL1  C2   SING  N  N   5  
HKE  C19  O21  SING  N  N   6  
HKE  C19  C13  SING  N  N   7  
HKE  C15  C13  SING  N  N   8  
HKE  C2   C9   DOUB  Y  N   9  
HKE  C2   C3   SING  Y  N  10  
HKE  C13  N12  SING  N  N  11  
HKE  C9   C7   SING  Y  N  12  
HKE  O33  C32  DOUB  N  N  13  
HKE  N12  C32  SING  N  N  14  
HKE  N12  C3   SING  N  N  15  
HKE  C32  C34  SING  N  N  16  
HKE  C3   C4   DOUB  Y  N  17  
HKE  C34  O35  SING  Y  N  18  
HKE  C34  C40  DOUB  Y  N  19  
HKE  O35  C36  SING  Y  N  20  
HKE  C40  C38  SING  Y  N  21  
HKE  C7   C5   DOUB  Y  N  22  
HKE  C36  C38  DOUB  Y  N  23  
HKE  C4   C5   SING  Y  N  24  
HKE  C4   CL2  SING  N  N  25  
HKE  C13  H1   SING  N  N  26  
HKE  C15  H2   SING  N  N  27  
HKE  C15  H3   SING  N  N  28  
HKE  C15  H4   SING  N  N  29  
HKE  C22  H5   SING  N  N  30  
HKE  C24  H6   SING  N  N  31  
HKE  C24  H7   SING  N  N  32  
HKE  C24  H8   SING  N  N  33  
HKE  C28  H9   SING  N  N  34  
HKE  C28  H10  SING  N  N  35  
HKE  C28  H11  SING  N  N  36  
HKE  C5   H12  SING  N  N  37  
HKE  C7   H13  SING  N  N  38  
HKE  C9   H14  SING  N  N  39  
HKE  C36  H15  SING  N  N  40  
HKE  C38  H16  SING  N  N  41  
HKE  C40  H17  SING  N  N  42  
#   #
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
HKE  InChI             InChI                 1.03   "InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1"  
HKE  InChIKey          InChI                 1.03   QVXCXYZAVANRBK-NSHDSACASA-N  
HKE  SMILES_CANONICAL  CACTVS                3.385  "CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl"  
HKE  SMILES            CACTVS                3.385  "CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl"  
HKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2"  
HKE  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2"  
#
_pdbx_chem_comp_identifier.comp_id          HKE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HKE  "Create component"  2018-12-12  RCSB  
HKE  "Initial release"   2019-11-27  RCSB  
##
