data_H1Y
#

_chem_comp.id                                   H1Y
_chem_comp.name                                 "N-(3-chlorophenyl)-2-phenylacetamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 Cl N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-11
_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                       245.704
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H1Y
_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       5QGY
_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
H1Y  N1   N1   N   0  1  N  N  N  40.898  -42.085  74.163  -0.406  -0.803   0.844  N1   H1Y   1  
H1Y  C4   C1   C   0  1  Y  N  N  42.160  -40.066  74.475  -1.420   1.319   0.295  C4   H1Y   2  
H1Y  C5   C2   C   0  1  Y  N  N  42.680  -38.890  73.982  -2.525   2.054  -0.087  C5   H1Y   3  
H1Y  C6   C3   C   0  1  Y  N  N  42.481  -38.526  72.664  -3.736   1.423  -0.305  C6   H1Y   4  
H1Y  C7   C4   C   0  1  Y  N  N  41.768  -39.365  71.845  -3.845   0.052  -0.140  C7   H1Y   5  
H1Y  C8   C5   C   0  1  Y  N  N  41.228  -40.548  72.306  -2.742  -0.688   0.243  C8   H1Y   6  
H1Y  C10  C6   C   0  1  Y  N  N  37.297  -43.991  75.295   3.928   0.470   0.973  C10  H1Y   7  
H1Y  C13  C7   C   0  1  Y  N  N  36.341  -45.756  73.417   4.916  -0.517  -1.413  C13  H1Y   8  
H1Y  C1   C8   C   0  1  N  N  N  39.617  -44.102  74.361   2.038  -1.171   0.942  C1   H1Y   9  
H1Y  C2   C9   C   0  1  N  N  N  39.846  -42.778  73.679   0.825  -0.437   0.433  C2   H1Y  10  
H1Y  C3   C10  C   0  1  Y  N  N  41.423  -40.889  73.636  -1.524  -0.057   0.457  C3   H1Y  11  
H1Y  CL1  CL1  CL  0  0  N  N  N  41.516  -38.928  70.177  -5.368  -0.735  -0.407  CL1  H1Y  12  
H1Y  O1   O1   O   0  1  N  N  N  39.137  -42.395  72.758   0.955   0.483  -0.346  O1   H1Y  13  
H1Y  C9   C11  C   0  1  Y  N  N  38.165  -44.497  74.343   3.280  -0.571   0.334  C9   H1Y  14  
H1Y  C11  C12  C   0  1  Y  N  N  35.961  -44.352  75.296   5.066   1.021   0.415  C11  H1Y  15  
H1Y  C12  C13  C   0  1  Y  N  N  35.489  -45.234  74.357   5.561   0.528  -0.777  C12  H1Y  16  
H1Y  C14  C14  C   0  1  Y  N  N  37.678  -45.390  73.402   3.770  -1.060  -0.862  C14  H1Y  17  
H1Y  H1   H1   H   0  1  N  N  N  41.349  -42.457  74.975  -0.516  -1.587   1.405  H1   H1Y  18  
H1Y  H2   H2   H   0  1  N  N  N  42.324  -40.345  75.505  -0.475   1.813   0.465  H2   H1Y  19  
H1Y  H3   H3   H   0  1  N  N  N  43.250  -38.244  74.633  -2.443   3.123  -0.217  H3   H1Y  20  
H1Y  H4   H4   H   0  1  N  N  N  42.880  -37.597  72.285  -4.598   2.000  -0.604  H4   H1Y  21  
H1Y  H5   H5   H   0  1  N  N  N  40.667  -41.193  71.647  -2.827  -1.757   0.372  H5   H1Y  22  
H1Y  H6   H6   H   0  1  N  N  N  37.666  -43.307  76.045   3.542   0.856   1.905  H6   H1Y  23  
H1Y  H7   H7   H   0  1  N  N  N  35.968  -46.456  72.684   5.302  -0.902  -2.345  H7   H1Y  24  
H1Y  H8   H8   H   0  1  N  N  N  40.203  -44.875  73.843   2.087  -1.085   2.027  H8   H1Y  25  
H1Y  H9   H9   H   0  1  N  N  N  39.952  -44.027  75.406   1.970  -2.223   0.664  H9   H1Y  26  
H1Y  H10  H10  H   0  1  N  N  N  35.290  -43.940  76.035   5.570   1.837   0.912  H10  H1Y  27  
H1Y  H11  H11  H   0  1  N  N  N  34.447  -45.517  74.358   6.455   0.952  -1.208  H11  H1Y  28  
H1Y  H12  H12  H   0  1  N  N  N  38.341  -45.802  72.656   3.266  -1.876  -1.359  H12  H1Y  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
H1Y  CL1  C7   SING  N  N   1  
H1Y  C7   C8   DOUB  Y  N   2  
H1Y  C7   C6   SING  Y  N   3  
H1Y  C8   C3   SING  Y  N   4  
H1Y  C6   C5   DOUB  Y  N   5  
H1Y  O1   C2   DOUB  N  N   6  
H1Y  C14  C13  DOUB  Y  N   7  
H1Y  C14  C9   SING  Y  N   8  
H1Y  C13  C12  SING  Y  N   9  
H1Y  C3   N1   SING  N  N  10  
H1Y  C3   C4   DOUB  Y  N  11  
H1Y  C2   N1   SING  N  N  12  
H1Y  C2   C1   SING  N  N  13  
H1Y  C5   C4   SING  Y  N  14  
H1Y  C9   C1   SING  N  N  15  
H1Y  C9   C10  DOUB  Y  N  16  
H1Y  C12  C11  DOUB  Y  N  17  
H1Y  C10  C11  SING  Y  N  18  
H1Y  N1   H1   SING  N  N  19  
H1Y  C4   H2   SING  N  N  20  
H1Y  C5   H3   SING  N  N  21  
H1Y  C6   H4   SING  N  N  22  
H1Y  C8   H5   SING  N  N  23  
H1Y  C10  H6   SING  N  N  24  
H1Y  C13  H7   SING  N  N  25  
H1Y  C1   H8   SING  N  N  26  
H1Y  C1   H9   SING  N  N  27  
H1Y  C11  H10  SING  N  N  28  
H1Y  C12  H11  SING  N  N  29  
H1Y  C14  H12  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
H1Y  SMILES            ACDLabs               12.01  "N(C(Cc1ccccc1)=O)c2cccc(c2)Cl"  
H1Y  InChI             InChI                 1.03   "InChI=1S/C14H12ClNO/c15-12-7-4-8-13(10-12)16-14(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17)"  
H1Y  InChIKey          InChI                 1.03   GAWITMMQHFGOMV-UHFFFAOYSA-N  
H1Y  SMILES_CANONICAL  CACTVS                3.385  "Clc1cccc(NC(=O)Cc2ccccc2)c1"  
H1Y  SMILES            CACTVS                3.385  "Clc1cccc(NC(=O)Cc2ccccc2)c1"  
H1Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CC(=O)Nc2cccc(c2)Cl"  
H1Y  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)CC(=O)Nc2cccc(c2)Cl"  
#   #
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
H1Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-chlorophenyl)-2-phenylacetamide"  
H1Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-(3-chlorophenyl)-2-phenyl-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
H1Y  "Create component"  2018-06-11  RCSB  
H1Y  "Initial release"   2019-03-27  RCSB  
##
