data_UR1
#

_chem_comp.id                                   UR1
_chem_comp.name                                 3-fluoro-5-methylbenzene-1-sulfonamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 F N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-27
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       189.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UR1
_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       5RHX
_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
UR1  C4  C1  C  0  1  Y  N  N  4.979  28.338  -11.786  -0.526   1.151  -0.035  C4  UR1   1  
UR1  C5  C2  C  0  1  Y  N  N  4.717  26.984  -12.047   0.195  -0.028  -0.054  C5  UR1   2  
UR1  C6  C3  C  0  1  Y  N  N  5.456  26.340  -13.070  -0.465  -1.243  -0.031  C6  UR1   3  
UR1  N   N1  N  0  1  N  N  N  2.125  26.963  -11.357   2.493   0.034   1.459  N   UR1   4  
UR1  C   C4  C  0  1  N  N  N  7.135  26.299  -14.919  -2.564  -2.605   0.035  C   UR1   5  
UR1  O   O1  O  0  1  N  N  N  3.874  26.279   -9.785   2.372  -1.224  -0.661  O   UR1   6  
UR1  C1  C5  C  0  1  Y  N  N  6.406  27.022  -13.830  -1.846  -1.280   0.011  C1  UR1   7  
UR1  C2  C6  C  0  1  Y  N  N  6.660  28.363  -13.587  -2.569  -0.102   0.030  C2  UR1   8  
UR1  C3  C7  C  0  1  Y  N  N  5.944  29.020  -12.556  -1.909   1.115   0.013  C3  UR1   9  
UR1  F   F1  F  0  1  N  N  N  6.199  30.322  -12.290  -2.615   2.267   0.032  F   UR1  10  
UR1  O1  O2  O  0  1  N  N  N  3.366  24.901  -11.742   2.308   1.275  -0.665  O1  UR1  11  
UR1  S   S1  S  0  1  N  N  N  3.526  26.160  -11.150   1.956   0.017  -0.107  S   UR1  12  
UR1  H4  H1  H  0  1  N  N  N  4.446  28.854  -11.001  -0.010   2.099  -0.053  H4  UR1  13  
UR1  H5  H2  H  0  1  N  N  N  5.279  25.293  -13.267   0.099  -2.164  -0.046  H5  UR1  14  
UR1  H7  H3  H  0  1  N  N  N  1.399  26.506  -10.843   1.856   0.019   2.191  H7  UR1  15  
UR1  H6  H4  H  0  1  N  N  N  2.227  27.902  -11.027   3.445   0.058   1.645  H6  UR1  16  
UR1  H2  H5  H  0  1  N  N  N  8.054  25.853  -14.512  -2.768  -2.926  -0.986  H2  UR1  17  
UR1  H1  H6  H  0  1  N  N  N  6.492  25.505  -15.326  -1.939  -3.347   0.532  H1  UR1  18  
UR1  H   H7  H  0  1  N  N  N  7.394  27.007  -15.719  -3.503  -2.499   0.577  H   UR1  19  
UR1  H3  H8  H  0  1  N  N  N  7.392  28.898  -14.174  -3.648  -0.131   0.062  H3  UR1  20  
#   #
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
UR1  C   C1  SING  N  N   1  
UR1  C1  C2  SING  Y  N   2  
UR1  C2  C3  DOUB  Y  N   3  
UR1  F   C3  SING  N  N   4  
UR1  C3  C4  SING  Y  N   5  
UR1  C4  C5  DOUB  Y  N   6  
UR1  C6  C5  SING  Y  N   7  
UR1  C1  C6  DOUB  Y  N   8  
UR1  C5  S   SING  N  N   9  
UR1  O   S   DOUB  N  N  10  
UR1  S   O1  DOUB  N  N  11  
UR1  N   S   SING  N  N  12  
UR1  C4  H4  SING  N  N  13  
UR1  C6  H5  SING  N  N  14  
UR1  N   H7  SING  N  N  15  
UR1  N   H6  SING  N  N  16  
UR1  C   H2  SING  N  N  17  
UR1  C   H1  SING  N  N  18  
UR1  C   H   SING  N  N  19  
UR1  C2  H3  SING  N  N  20  
#   #
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
UR1  SMILES            ACDLabs               12.01  "c1c(S(N)(=O)=O)cc(C)cc1F"  
UR1  InChI             InChI                 1.03   "InChI=1S/C7H8FNO2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)"  
UR1  InChIKey          InChI                 1.03   RMTMZIARFLDIKQ-UHFFFAOYSA-N  
UR1  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(F)cc(c1)[S](N)(=O)=O"  
UR1  SMILES            CACTVS                3.385  "Cc1cc(F)cc(c1)[S](N)(=O)=O"  
UR1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1)S(=O)(=O)N)F"  
UR1  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1)S(=O)(=O)N)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
UR1  "SYSTEMATIC NAME"  ACDLabs               12.01  3-fluoro-5-methylbenzene-1-sulfonamide   
UR1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  3-fluoranyl-5-methyl-benzenesulfonamide  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UR1  "Create component"  2020-05-27  RCSB  
UR1  "Initial release"   2020-06-10  RCSB  
##
