data_R7J
#

_chem_comp.id                                   R7J
_chem_comp.name                                 "[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H11 F O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-06
_chem_comp.pdbx_modified_date                   2021-02-05
_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                       270.255
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R7J
_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       6VQS
_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
R7J  C10   C1   C  0  1  Y  N  N   3.698   9.122  -12.921   0.677   2.406   0.283  C10   R7J   1  
R7J  C13   C2   C  0  1  Y  N  N   1.728   7.170  -12.348  -1.459   0.742  -0.320  C13   R7J   2  
R7J  C15   C3   C  0  1  Y  N  N   1.479   9.552  -16.018   3.353   1.339   0.356  C15   R7J   3  
R7J  C17   C4   C  0  1  Y  N  N   1.752  11.645  -17.200   4.855  -0.511   0.115  C17   R7J   4  
R7J  C20   C5   C  0  1  Y  N  N   2.807  11.198  -15.002   2.503  -0.844  -0.213  C20   R7J   5  
R7J  C02   C6   C  0  1  N  N  N  -1.513   6.667  -12.208  -3.243  -2.061   0.332  C02   R7J   6  
R7J  C04   C7   C  0  1  N  N  N  -0.378   5.523  -12.280  -3.110  -1.254  -0.933  C04   R7J   7  
R7J  C05   C8   C  0  1  Y  N  N   0.963   6.049  -11.842  -2.788   0.177  -0.585  C05   R7J   8  
R7J  C06   C9   C  0  1  Y  N  N   1.668   5.597  -10.759  -3.657   1.188  -0.455  C06   R7J   9  
R7J  C08   C10  C  0  1  Y  N  N   2.891   7.270  -11.563  -1.678   2.103  -0.044  C08   R7J  10  
R7J  C09   C11  C  0  1  Y  N  N   3.891   8.251  -11.820  -0.596   2.925   0.251  C09   R7J  11  
R7J  C11   C12  C  0  1  Y  N  N   2.552   9.049  -13.740   0.900   1.052   0.015  C11   R7J  12  
R7J  C12   C13  C  0  1  Y  N  N   1.615   8.053  -13.379  -0.169   0.219  -0.287  C12   R7J  13  
R7J  C14   C14  C  0  1  Y  N  N   2.284   9.936  -14.911   2.279   0.505   0.053  C14   R7J  14  
R7J  C16   C15  C  0  1  Y  N  N   1.213  10.379  -17.136   4.635   0.827   0.385  C16   R7J  15  
R7J  C18   C16  C  0  1  Y  N  N   2.547  12.023  -16.115   3.791  -1.346  -0.187  C18   R7J  16  
R7J  F19   F1   F  0  1  N  N  N   3.086  13.258  -16.160   4.012  -2.652  -0.451  F19   R7J  17  
R7J  O01   O1   O  0  1  N  N  N  -2.162   6.768  -11.149  -3.529  -3.371   0.266  O01   R7J  18  
R7J  O03   O2   O  0  1  N  N  N  -1.612   7.413  -13.196  -3.092  -1.529   1.407  O03   R7J  19  
R7J  O07   O3   O  0  1  Y  N  N   2.862   6.299  -10.588  -3.006   2.321  -0.137  O07   R7J  20  
R7J  H101  H1   H  0  0  N  N  N   4.451   9.864  -13.140   1.512   3.050   0.512  H101  R7J  21  
R7J  H151  H2   H  0  0  N  N  N   1.042   8.565  -16.005   3.183   2.385   0.563  H151  R7J  22  
R7J  H171  H3   H  0  0  N  N  N   1.571  12.304  -18.036   5.860  -0.906   0.138  H171  R7J  23  
R7J  H201  H4   H  0  0  N  N  N   3.432  11.569  -14.204   1.674  -1.495  -0.448  H201  R7J  24  
R7J  H041  H5   H  0  0  N  N  N  -0.668   4.690  -11.622  -2.309  -1.668  -1.546  H041  R7J  25  
R7J  H042  H6   H  0  0  N  N  N  -0.299   5.162  -13.316  -4.047  -1.291  -1.488  H042  R7J  26  
R7J  H061  H7   H  0  0  N  N  N   1.340   4.794  -10.115  -4.726   1.106  -0.587  H061  R7J  27  
R7J  H091  H8   H  0  0  N  N  N   4.769   8.329  -11.195  -0.756   3.974   0.455  H091  R7J  28  
R7J  H121  H9   H  0  0  N  N  N   0.721   7.986  -13.981  -0.002  -0.828  -0.494  H121  R7J  29  
R7J  H161  H10  H  0  0  N  N  N   0.587  10.017  -17.939   5.468   1.474   0.619  H161  R7J  30  
R7J  H1    H11  H  0  1  N  N  N  -2.752   7.510  -11.208  -3.605  -3.846   1.105  H1    R7J  31  
#   #
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
R7J  C17  C16   DOUB  Y  N   1  
R7J  C17  C18   SING  Y  N   2  
R7J  C16  C15   SING  Y  N   3  
R7J  F19  C18   SING  N  N   4  
R7J  C18  C20   DOUB  Y  N   5  
R7J  C15  C14   DOUB  Y  N   6  
R7J  C20  C14   SING  Y  N   7  
R7J  C14  C11   SING  N  N   8  
R7J  C11  C12   DOUB  Y  N   9  
R7J  C11  C10   SING  Y  N  10  
R7J  C12  C13   SING  Y  N  11  
R7J  O03  C02   DOUB  N  N  12  
R7J  C10  C09   DOUB  Y  N  13  
R7J  C13  C05   SING  Y  N  14  
R7J  C13  C08   DOUB  Y  N  15  
R7J  C04  C02   SING  N  N  16  
R7J  C04  C05   SING  N  N  17  
R7J  C02  O01   SING  N  N  18  
R7J  C05  C06   DOUB  Y  N  19  
R7J  C09  C08   SING  Y  N  20  
R7J  C08  O07   SING  Y  N  21  
R7J  C06  O07   SING  Y  N  22  
R7J  C10  H101  SING  N  N  23  
R7J  C15  H151  SING  N  N  24  
R7J  C17  H171  SING  N  N  25  
R7J  C20  H201  SING  N  N  26  
R7J  C04  H041  SING  N  N  27  
R7J  C04  H042  SING  N  N  28  
R7J  C06  H061  SING  N  N  29  
R7J  C09  H091  SING  N  N  30  
R7J  C12  H121  SING  N  N  31  
R7J  C16  H161  SING  N  N  32  
R7J  O01  H1    SING  N  N  33  
#   #
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
R7J  SMILES            ACDLabs               12.01  "c2cc1c(c(CC(O)=O)co1)cc2c3cccc(c3)F"  
R7J  InChI             InChI                 1.03   "InChI=1S/C16H11FO3/c17-13-3-1-2-10(6-13)11-4-5-15-14(7-11)12(9-20-15)8-16(18)19/h1-7,9H,8H2,(H,18,19)"  
R7J  InChIKey          InChI                 1.03   ZIFXDKDCUJZEBV-UHFFFAOYSA-N  
R7J  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)Cc1coc2ccc(cc12)c3cccc(F)c3"  
R7J  SMILES            CACTVS                3.385  "OC(=O)Cc1coc2ccc(cc12)c3cccc(F)c3"  
R7J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)F)c2ccc3c(c2)c(co3)CC(=O)O"  
R7J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)F)c2ccc3c(c2)c(co3)CC(=O)O"  
#   #
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
R7J  "SYSTEMATIC NAME"  ACDLabs               12.01  "[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid"  
R7J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[5-(3-fluorophenyl)-1-benzofuran-3-yl]ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R7J  "Create component"  2020-02-06  RCSB  
R7J  "Initial release"   2021-02-10  RCSB  
##
