data_H1J
#

_chem_comp.id                                   H1J
_chem_comp.name                                 "N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 Cl F N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-08
_chem_comp.pdbx_modified_date                   2019-03-22
_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                       263.695
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1J
_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       5QGZ
_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
H1J  N1   N1   N   0  1  N  N  N  40.833  -42.143  74.032  -0.925  -0.985   0.748  N1   H1J   1  
H1J  C4   C1   C   0  1  Y  N  N  42.051  -40.101  74.354  -1.849   1.235   0.526  C4   H1J   2  
H1J  C5   C2   C   0  1  Y  N  N  42.551  -38.913  73.872  -2.915   2.064   0.234  C5   H1J   3  
H1J  C6   C3   C   0  1  Y  N  N  42.358  -38.544  72.552  -4.136   1.524  -0.124  C6   H1J   4  
H1J  C7   C4   C   0  1  Y  N  N  41.670  -39.393  71.720  -4.294   0.150  -0.192  C7   H1J   5  
H1J  C8   C5   C   0  1  Y  N  N  41.143  -40.586  72.174  -3.232  -0.684   0.099  C8   H1J   6  
H1J  C10  C6   C   0  1  Y  N  N  37.249  -43.987  75.403   3.439   0.086   1.227  C10  H1J   7  
H1J  C13  C7   C   0  1  Y  N  N  36.024  -45.395  73.375   4.484  -0.531  -1.258  C13  H1J   8  
H1J  C1   C8   C   0  1  N  N  N  39.491  -44.131  74.296   1.501  -1.456   0.863  C1   H1J   9  
H1J  C2   C9   C   0  1  N  N  N  39.782  -42.847  73.556   0.331  -0.603   0.444  C2   H1J  10  
H1J  C3   C10  C   0  1  Y  N  N  41.335  -40.935  73.506  -2.003  -0.143   0.454  C3   H1J  11  
H1J  CL1  CL1  CL  0  0  N  N  N  41.434  -38.951  70.049  -5.831  -0.525  -0.635  CL1  H1J  12  
H1J  O1   O1   O   0  1  N  N  N  39.118  -42.501  72.588   0.520   0.428  -0.168  O1   H1J  13  
H1J  C9   C11  C   0  1  Y  N  N  38.014  -44.424  74.337   2.783  -0.810   0.404  C9   H1J  14  
H1J  C11  C12  C   0  1  Y  N  N  35.888  -44.230  75.460   4.614   0.679   0.807  C11  H1J  15  
H1J  C12  C13  C   0  1  Y  N  N  35.316  -44.930  74.446   5.139   0.370  -0.437  C12  H1J  16  
H1J  C14  C14  C   0  1  Y  N  N  37.387  -45.133  73.326   3.303  -1.115  -0.841  C14  H1J  17  
H1J  F1   F1   F   0  1  N  N  N  33.975  -45.162  74.508   6.293   0.942  -0.844  F1   H1J  18  
H1J  H1   H1   H   0  1  N  N  N  41.300  -42.515  74.835  -1.082  -1.845   1.167  H1   H1J  19  
H1J  H2   H2   H   0  1  N  N  N  42.214  -40.382  75.384  -0.896   1.659   0.805  H2   H1J  20  
H1J  H3   H3   H   0  1  N  N  N  43.101  -38.260  74.533  -2.794   3.136   0.287  H3   H1J  21  
H1J  H4   H4   H   0  1  N  N  N  42.742  -37.605  72.183  -4.968   2.174  -0.351  H4   H1J  22  
H1J  H5   H5   H   0  1  N  N  N  40.593  -41.234  71.508  -3.355  -1.756   0.046  H5   H1J  23  
H1J  H6   H6   H   0  1  N  N  N  37.724  -43.445  76.208   3.029   0.327   2.197  H6   H1J  24  
H1J  H7   H7   H   0  1  N  N  N  35.537  -45.951  72.588   4.896  -0.779  -2.226  H7   H1J  25  
H1J  H8   H8   H   0  1  N  N  N  40.006  -44.960  73.788   1.511  -1.551   1.948  H8   H1J  26  
H1J  H9   H9   H   0  1  N  N  N  39.866  -44.042  75.326   1.410  -2.444   0.412  H9   H1J  27  
H1J  H10  H10  H   0  1  N  N  N  35.296  -43.872  76.289   5.124   1.383   1.449  H10  H1J  28  
H1J  H11  H11  H   0  1  N  N  N  37.967  -45.488  72.487   2.792  -1.819  -1.481  H11  H1J  29  
#   #
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
H1J  CL1  C7   SING  N  N   1  
H1J  C7   C8   DOUB  Y  N   2  
H1J  C7   C6   SING  Y  N   3  
H1J  C8   C3   SING  Y  N   4  
H1J  C6   C5   DOUB  Y  N   5  
H1J  O1   C2   DOUB  N  N   6  
H1J  C14  C13  DOUB  Y  N   7  
H1J  C14  C9   SING  Y  N   8  
H1J  C13  C12  SING  Y  N   9  
H1J  C3   N1   SING  N  N  10  
H1J  C3   C4   DOUB  Y  N  11  
H1J  C2   N1   SING  N  N  12  
H1J  C2   C1   SING  N  N  13  
H1J  C5   C4   SING  Y  N  14  
H1J  C1   C9   SING  N  N  15  
H1J  C9   C10  DOUB  Y  N  16  
H1J  C12  F1   SING  N  N  17  
H1J  C12  C11  DOUB  Y  N  18  
H1J  C10  C11  SING  Y  N  19  
H1J  N1   H1   SING  N  N  20  
H1J  C4   H2   SING  N  N  21  
H1J  C5   H3   SING  N  N  22  
H1J  C6   H4   SING  N  N  23  
H1J  C8   H5   SING  N  N  24  
H1J  C10  H6   SING  N  N  25  
H1J  C13  H7   SING  N  N  26  
H1J  C1   H8   SING  N  N  27  
H1J  C1   H9   SING  N  N  28  
H1J  C11  H10  SING  N  N  29  
H1J  C14  H11  SING  N  N  30  
#   #
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
H1J  SMILES            ACDLabs               12.01  "N(C(Cc1ccc(cc1)F)=O)c2cccc(c2)Cl"  
H1J  InChI             InChI                 1.03   "InChI=1S/C14H11ClFNO/c15-11-2-1-3-13(9-11)17-14(18)8-10-4-6-12(16)7-5-10/h1-7,9H,8H2,(H,17,18)"  
H1J  InChIKey          InChI                 1.03   BNRVDRRNZNBFGG-UHFFFAOYSA-N  
H1J  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1"  
H1J  SMILES            CACTVS                3.385  "Fc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1"  
H1J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)NC(=O)Cc2ccc(cc2)F"  
H1J  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)NC(=O)Cc2ccc(cc2)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
H1J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide"  
H1J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-(3-chlorophenyl)-2-(4-fluorophenyl)ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H1J  "Create component"  2018-06-08  RCSB  
H1J  "Initial release"   2019-03-27  RCSB  
##
