data_WLV
#

_chem_comp.id                                   WLV
_chem_comp.name                                 "N-(3-fluorophenyl)-2-phenoxyacetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 F N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       245.249
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WLV
_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       5RW4
_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
WLV  C10  C1   C  0  1  N  N  N  -31.167  22.117  -0.371  -1.232   0.489  -0.158  C10  WLV   1  
WLV  C13  C2   C  0  1  Y  N  N  -28.161  22.247  -0.770  -4.461  -1.131   0.456  C13  WLV   2  
WLV  C15  C3   C  0  1  Y  N  N  -26.305  22.223   0.750  -6.173   0.459  -0.068  C15  WLV   3  
WLV  C17  C4   C  0  1  Y  N  N  -28.414  23.158   1.435  -3.869   1.065  -0.315  C17  WLV   4  
WLV  C02  C5   C  0  1  Y  N  N  -34.221  22.604  -3.994   4.864   0.478   0.196  C02  WLV   5  
WLV  C03  C6   C  0  1  Y  N  N  -35.379  21.860  -4.092   5.080  -0.845  -0.150  C03  WLV   6  
WLV  C04  C7   C  0  1  Y  N  N  -35.963  21.379  -2.939   4.019  -1.642  -0.540  C04  WLV   7  
WLV  C05  C8   C  0  1  Y  N  N  -35.393  21.623  -1.717   2.741  -1.121  -0.584  C05  WLV   8  
WLV  C06  C9   C  0  1  Y  N  N  -34.224  22.347  -1.602   2.520   0.206  -0.238  C06  WLV   9  
WLV  C08  C10  C  0  1  N  N  N  -32.474  22.398   0.374   0.167  -0.047   0.005  C08  WLV  10  
WLV  C12  C11  C  0  1  Y  N  N  -28.954  22.859   0.188  -3.492  -0.198   0.117  C12  WLV  11  
WLV  C14  C12  C  0  1  Y  N  N  -26.842  21.927  -0.492  -5.799  -0.800   0.363  C14  WLV  12  
WLV  C16  C13  C  0  1  Y  N  N  -27.090  22.839   1.717  -5.209   1.391  -0.406  C16  WLV  13  
WLV  C18  C14  C  0  1  Y  N  N  -33.624  22.858  -2.754   3.585   1.005   0.153  C18  WLV  14  
WLV  F01  F1   F  0  1  N  N  N  -33.694  23.048  -5.159   5.901   1.253   0.581  F01  WLV  15  
WLV  N07  N1   N  0  1  N  N  N  -33.801  22.509  -0.214   1.226   0.736  -0.283  N07  WLV  16  
WLV  O09  O1   O  0  1  N  N  N  -32.411  22.547   1.548   0.340  -1.181   0.396  O09  WLV  17  
WLV  O11  O2   O  0  1  N  N  N  -30.287  23.184  -0.109  -2.175  -0.521   0.208  O11  WLV  18  
WLV  H1   H1   H  0  1  N  N  N  -31.359  22.047  -1.452  -1.366   1.360   0.484  H1   WLV  19  
WLV  H2   H2   H  0  1  N  N  N  -30.728  21.173  -0.015  -1.393   0.776  -1.197  H2   WLV  20  
WLV  H3   H3   H  0  1  N  N  N  -28.575  22.018  -1.741  -4.170  -2.117   0.788  H3   WLV  21  
WLV  H4   H4   H  0  1  N  N  N  -25.276  21.975   0.967  -7.219   0.716  -0.140  H4   WLV  22  
WLV  H5   H5   H  0  1  N  N  N  -29.024  23.639   2.185  -3.117   1.793  -0.579  H5   WLV  23  
WLV  H6   H6   H  0  1  N  N  N  -35.821  21.658  -5.056   6.078  -1.255  -0.116  H6   WLV  24  
WLV  H7   H7   H  0  1  N  N  N  -36.876  20.806  -3.000   4.190  -2.673  -0.810  H7   WLV  25  
WLV  H8   H8   H  0  1  N  N  N  -35.868  21.241  -0.826   1.914  -1.745  -0.889  H8   WLV  26  
WLV  H9   H9   H  0  1  N  N  N  -26.233  21.447  -1.243  -6.554  -1.527   0.627  H9   WLV  27  
WLV  H10  H10  H  0  1  N  N  N  -26.673  23.070   2.686  -5.503   2.374  -0.742  H10  WLV  28  
WLV  H11  H11  H  0  1  N  N  N  -32.716  23.439  -2.690   3.416   2.037   0.423  H11  WLV  29  
WLV  H12  H12  H  0  1  N  N  N  -34.534  22.730   0.430   1.090   1.666  -0.522  H12  WLV  30  
#   #
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
WLV  F01  C02  SING  N  N   1  
WLV  C03  C02  DOUB  Y  N   2  
WLV  C03  C04  SING  Y  N   3  
WLV  C02  C18  SING  Y  N   4  
WLV  C04  C05  DOUB  Y  N   5  
WLV  C18  C06  DOUB  Y  N   6  
WLV  C05  C06  SING  Y  N   7  
WLV  C06  N07  SING  N  N   8  
WLV  C13  C14  DOUB  Y  N   9  
WLV  C13  C12  SING  Y  N  10  
WLV  C14  C15  SING  Y  N  11  
WLV  C10  O11  SING  N  N  12  
WLV  C10  C08  SING  N  N  13  
WLV  N07  C08  SING  N  N  14  
WLV  O11  C12  SING  N  N  15  
WLV  C12  C17  DOUB  Y  N  16  
WLV  C08  O09  DOUB  N  N  17  
WLV  C15  C16  DOUB  Y  N  18  
WLV  C17  C16  SING  Y  N  19  
WLV  C10  H1   SING  N  N  20  
WLV  C10  H2   SING  N  N  21  
WLV  C13  H3   SING  N  N  22  
WLV  C15  H4   SING  N  N  23  
WLV  C17  H5   SING  N  N  24  
WLV  C03  H6   SING  N  N  25  
WLV  C04  H7   SING  N  N  26  
WLV  C05  H8   SING  N  N  27  
WLV  C14  H9   SING  N  N  28  
WLV  C16  H10  SING  N  N  29  
WLV  C18  H11  SING  N  N  30  
WLV  N07  H12  SING  N  N  31  
#   #
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
WLV  SMILES            ACDLabs               12.01  "C(Oc1ccccc1)C(=O)Nc2cccc(c2)F"  
WLV  InChI             InChI                 1.03   "InChI=1S/C14H12FNO2/c15-11-5-4-6-12(9-11)16-14(17)10-18-13-7-2-1-3-8-13/h1-9H,10H2,(H,16,17)"  
WLV  InChIKey          InChI                 1.03   VTCNQCNGFQNSAO-UHFFFAOYSA-N  
WLV  SMILES_CANONICAL  CACTVS                3.385  "Fc1cccc(NC(=O)COc2ccccc2)c1"  
WLV  SMILES            CACTVS                3.385  "Fc1cccc(NC(=O)COc2ccccc2)c1"  
WLV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCC(=O)Nc2cccc(c2)F"  
WLV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)OCC(=O)Nc2cccc(c2)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
WLV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-fluorophenyl)-2-phenoxyacetamide"  
WLV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(3-fluorophenyl)-2-phenoxy-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
WLV  "Create component"  2020-10-30  RCSB  
WLV  "Initial release"   2020-11-11  RCSB  
##
