data_SY4
#

_chem_comp.id                                   SY4
_chem_comp.name                                 "~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H12 F2 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-13
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       250.266
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SY4
_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       5R0E
_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
SY4  C4   C1   C  0  1  Y  N  N  28.879  15.694  38.415  -0.912   0.458  -0.819  C4   SY4   1  
SY4  C5   C2   C  0  1  Y  N  N  28.046  15.488  37.310  -2.143   1.042  -0.558  C5   SY4   2  
SY4  C6   C3   C  0  1  Y  N  N  26.794  16.112  37.346  -3.059   0.394   0.264  C6   SY4   3  
SY4  N1   N1   N  0  1  N  N  N  28.434  14.709  36.277  -2.463   2.283  -1.120  N1   SY4   4  
SY4  C7   C4   C  0  1  Y  N  N  26.381  16.900  38.390  -2.743  -0.833   0.821  C7   SY4   5  
SY4  C8   C5   C  0  1  Y  N  N  27.270  17.110  39.402  -1.516  -1.417   0.562  C8   SY4   6  
SY4  F1   F1   F  0  1  N  N  N  25.909  15.823  36.372  -4.258   0.962   0.518  F1   SY4   7  
SY4  F    F2   F  0  1  N  N  N  26.973  17.980  40.364  -1.210  -2.614   1.107  F    SY4   8  
SY4  C3   C6   C  0  1  Y  N  N  28.513  16.529  39.448  -0.597  -0.772  -0.259  C3   SY4   9  
SY4  N    N2   N  0  1  N  N  N  29.416  16.890  40.481   0.642  -1.366  -0.526  N    SY4  10  
SY4  S    S1   S  0  1  N  N  N  29.887  15.947  41.665   1.993  -0.424  -0.693  S    SY4  11  
SY4  O    O1   O  0  1  N  N  N  30.737  14.969  41.107   3.052  -1.356  -0.859  O    SY4  12  
SY4  O1   O2   O  0  1  N  N  N  30.371  16.786  42.669   1.656   0.492  -1.726  O1   SY4  13  
SY4  C2   C7   C  0  1  N  N  N  28.471  15.098  42.280   2.145   0.437   0.896  C2   SY4  14  
SY4  C1   C8   C  0  1  N  N  N  27.575  16.094  42.630   3.372   1.350   0.867  C1   SY4  15  
SY4  C    C9   C  0  1  N  N  N  26.390  15.475  42.271   3.500   2.076   2.207  C    SY4  16  
SY4  H1   H1   H  0  1  N  N  N  29.831  15.187  38.459  -0.201   0.958  -1.460  H1   SY4  17  
SY4  H2   H2   H  0  1  N  N  N  29.356  14.363  36.448  -3.324   2.691  -0.937  H2   SY4  18  
SY4  H3   H3   H  0  1  N  N  N  27.801  13.940  36.183  -1.824   2.735  -1.693  H3   SY4  19  
SY4  H4   H4   H  0  1  N  N  N  25.393  17.336  38.409  -3.455  -1.334   1.460  H4   SY4  20  
SY4  H5   H5   H  0  1  N  N  N  30.256  17.166  40.013   0.709  -2.330  -0.612  H5   SY4  21  
SY4  H6   H6   H  0  1  N  N  N  28.042  14.449  41.502   1.251   1.035   1.072  H6   SY4  22  
SY4  H7   H7   H  0  1  N  N  N  28.736  14.491  43.158   2.256  -0.295   1.696  H7   SY4  23  
SY4  H8   H8   H  0  1  N  N  N  27.745  17.018  42.057   4.266   0.752   0.691  H8   SY4  24  
SY4  H9   H9   H  0  1  N  N  N  27.611  16.318  43.706   3.261   2.082   0.066  H9   SY4  25  
SY4  H10  H10  H  0  1  N  N  N  25.545  16.146  42.487   2.606   2.674   2.383  H10  SY4  26  
SY4  H11  H11  H  0  1  N  N  N  26.408  15.243  41.196   3.611   1.344   3.007  H11  SY4  27  
SY4  H12  H12  H  0  1  N  N  N  26.275  14.544  42.845   4.374   2.727   2.186  H12  SY4  28  
#   #
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
SY4  N1  C5   SING  N  N   1  
SY4  F1  C6   SING  N  N   2  
SY4  C5  C6   DOUB  Y  N   3  
SY4  C5  C4   SING  Y  N   4  
SY4  C6  C7   SING  Y  N   5  
SY4  C7  C8   DOUB  Y  N   6  
SY4  C4  C3   DOUB  Y  N   7  
SY4  C8  C3   SING  Y  N   8  
SY4  C8  F    SING  N  N   9  
SY4  C3  N    SING  N  N  10  
SY4  N   S    SING  N  N  11  
SY4  O   S    DOUB  N  N  12  
SY4  S   C2   SING  N  N  13  
SY4  S   O1   DOUB  N  N  14  
SY4  C   C1   SING  N  N  15  
SY4  C2  C1   SING  N  N  16  
SY4  C4  H1   SING  N  N  17  
SY4  N1  H2   SING  N  N  18  
SY4  N1  H3   SING  N  N  19  
SY4  C7  H4   SING  N  N  20  
SY4  N   H5   SING  N  N  21  
SY4  C2  H6   SING  N  N  22  
SY4  C2  H7   SING  N  N  23  
SY4  C1  H8   SING  N  N  24  
SY4  C1  H9   SING  N  N  25  
SY4  C   H10  SING  N  N  26  
SY4  C   H11  SING  N  N  27  
SY4  C   H12  SING  N  N  28  
#   #
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
SY4  InChI             InChI                 1.03   "InChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3"  
SY4  InChIKey          InChI                 1.03   KLZYLFPBFHWHBO-UHFFFAOYSA-N  
SY4  SMILES_CANONICAL  CACTVS                3.385  "CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F"  
SY4  SMILES            CACTVS                3.385  "CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F"  
SY4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCS(=O)(=O)Nc1cc(c(cc1F)F)N"  
SY4  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCS(=O)(=O)Nc1cc(c(cc1F)F)N"  
#
_pdbx_chem_comp_identifier.comp_id          SY4
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SY4  "Create component"  2020-03-13  RCSB  
SY4  "Initial release"   2020-06-03  RCSB  
##
