data_RXG
#

_chem_comp.id                                   RXG
_chem_comp.name                                 "2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 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                    2020-02-28
_chem_comp.pdbx_modified_date                   2020-10-23
_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                       219.212
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RXG
_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       5R60
_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
RXG  C4   C1   C  0  1  N  N  N  13.615  -18.908  -15.317   0.658  -0.023   0.002  C4   RXG   1  
RXG  C5   C2   C  0  1  N  N  N  14.751  -19.776  -15.621   1.989  -0.730   0.001  C5   RXG   2  
RXG  C6   C3   C  0  1  Y  N  N  15.766  -17.949  -16.775   4.401  -0.534   0.003  C6   RXG   3  
RXG  C7   C4   C  0  1  Y  N  N  17.106  -17.859  -17.546   5.273   0.491  -0.001  C7   RXG   4  
RXG  C8   C5   C  0  1  Y  N  N  17.825  -19.227  -17.419   4.524   1.688  -0.003  C8   RXG   5  
RXG  C10  C6   C  0  1  Y  N  N  13.961  -18.238  -12.802  -2.738  -1.397  -0.002  C10  RXG   6  
RXG  O1   O1   O  0  1  N  N  N  14.766  -20.936  -15.259   2.032  -1.937  -0.000  O1   RXG   7  
RXG  N    N1   N  0  1  Y  N  N  15.747  -19.301  -16.295   3.132  -0.015   0.003  N    RXG   8  
RXG  C9   C7   C  0  1  Y  N  N  16.908  -20.117  -16.608   3.221   1.353  -0.001  C9   RXG   9  
RXG  O    O2   O  0  1  N  N  N  12.986  -19.749  -14.383  -0.395  -0.989  -0.000  O    RXG  10  
RXG  C3   C8   C  0  1  Y  N  N  12.876  -19.015  -13.248  -1.668  -0.514   0.000  C3   RXG  11  
RXG  C2   C9   C  0  1  Y  N  N  11.657  -19.020  -12.637  -1.899   0.854   0.002  C2   RXG  12  
RXG  C1   C10  C  0  1  Y  N  N  11.490  -18.223  -11.569  -3.194   1.335   0.001  C1   RXG  13  
RXG  C11  C11  C  0  1  Y  N  N  13.761  -17.415  -11.688  -4.032  -0.913  -0.002  C11  RXG  14  
RXG  C    C12  C  0  1  Y  N  N  12.538  -17.437  -11.125  -4.261   0.453  -0.001  C    RXG  15  
RXG  F    F1   F  0  1  N  N  N  12.302  -16.639  -10.190  -5.527   0.925  -0.001  F    RXG  16  
RXG  H1   H1   H  0  1  N  N  N  13.926  -17.950  -14.875   0.578   0.600   0.893  H1   RXG  17  
RXG  H2   H2   H  0  1  N  N  N  12.986  -18.717  -16.199   0.579   0.603  -0.887  H2   RXG  18  
RXG  H3   H3   H  0  1  N  N  N  15.023  -17.178  -16.633   4.656  -1.583   0.001  H3   RXG  19  
RXG  H4   H4   H  0  1  N  N  N  17.475  -16.995  -18.079   6.350   0.412  -0.002  H4   RXG  20  
RXG  H5   H5   H  0  1  N  N  N  18.789  -19.492  -17.828   4.925   2.691  -0.006  H5   RXG  21  
RXG  H6   H6   H  0  1  N  N  N  14.917  -18.276  -13.303  -2.560  -2.462  -0.007  H6   RXG  22  
RXG  H7   H7   H  0  1  N  N  N  17.080  -21.144  -16.322   2.389   2.042  -0.001  H7   RXG  23  
RXG  H8   H8   H  0  1  N  N  N  10.853  -19.644  -13.000  -1.067   1.542   0.003  H8   RXG  24  
RXG  H9   H9   H  0  1  N  N  N  10.539  -18.196  -11.058  -3.374   2.400   0.003  H9   RXG  25  
RXG  H10  H10  H  0  1  N  N  N  14.551  -16.791  -11.298  -4.866  -1.600  -0.008  H10  RXG  26  
#   #
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
RXG  C7   C8   SING  Y  N   1  
RXG  C7   C6   DOUB  Y  N   2  
RXG  C8   C9   DOUB  Y  N   3  
RXG  C6   N    SING  Y  N   4  
RXG  C9   N    SING  Y  N   5  
RXG  N    C5   SING  N  N   6  
RXG  C5   C4   SING  N  N   7  
RXG  C5   O1   DOUB  N  N   8  
RXG  C4   O    SING  N  N   9  
RXG  O    C3   SING  N  N  10  
RXG  C3   C10  DOUB  Y  N  11  
RXG  C3   C2   SING  Y  N  12  
RXG  C10  C11  SING  Y  N  13  
RXG  C2   C1   DOUB  Y  N  14  
RXG  C11  C    DOUB  Y  N  15  
RXG  C1   C    SING  Y  N  16  
RXG  C    F    SING  N  N  17  
RXG  C4   H1   SING  N  N  18  
RXG  C4   H2   SING  N  N  19  
RXG  C6   H3   SING  N  N  20  
RXG  C7   H4   SING  N  N  21  
RXG  C8   H5   SING  N  N  22  
RXG  C10  H6   SING  N  N  23  
RXG  C9   H7   SING  N  N  24  
RXG  C2   H8   SING  N  N  25  
RXG  C1   H9   SING  N  N  26  
RXG  C11  H10  SING  N  N  27  
#   #
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
RXG  SMILES            ACDLabs               12.01  "C(Oc1ccc(cc1)F)C(=O)n2cccc2"  
RXG  InChI             InChI                 1.03   "InChI=1S/C12H10FNO2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h1-8H,9H2"  
RXG  InChIKey          InChI                 1.03   ACRFZYHPFRBKAZ-UHFFFAOYSA-N  
RXG  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(OCC(=O)n2cccc2)cc1"  
RXG  SMILES            CACTVS                3.385  "Fc1ccc(OCC(=O)n2cccc2)cc1"  
RXG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccn(c1)C(=O)COc2ccc(cc2)F"  
RXG  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccn(c1)C(=O)COc2ccc(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
RXG  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one"  
RXG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-(4-fluoranylphenoxy)-1-pyrrol-1-yl-ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RXG  "Create component"  2020-02-28  RCSB  
RXG  "Initial release"   2020-10-28  RCSB  
##
