data_O9A
#

_chem_comp.id                                   O9A
_chem_comp.name                                 "5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 F N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-19
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       402.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O9A
_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       6PDG
_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
O9A  C10  C1   C  0  1  Y  N  N   6.023  -11.762  -18.372  -2.933  -0.343   0.274  C10  O9A   1  
O9A  C20  C2   C  0  1  Y  N  N   1.507   -7.226  -21.623   3.503  -0.986   0.422  C20  O9A   2  
O9A  C21  C3   C  0  1  Y  N  N   0.962   -7.345  -22.937   4.301   0.170   0.434  C21  O9A   3  
O9A  C22  C4   C  0  1  Y  N  N   1.440   -8.299  -23.788   3.994   1.235  -0.449  C22  O9A   4  
O9A  C24  C5   C  0  1  Y  N  N  -0.116   -7.558  -25.514   5.846   2.474   0.420  C24  O9A   5  
O9A  C26  C6   C  0  1  Y  N  N  -0.075   -6.464  -23.359   5.398   0.291   1.304  C26  O9A   6  
O9A  C28  C7   C  0  1  Y  N  N   3.012   -9.063  -22.084   2.144  -0.019  -1.299  C28  O9A   7  
O9A  C01  C8   C  0  1  N  N  N   8.286  -15.821  -14.888  -1.140   4.955  -0.207  C01  O9A   8  
O9A  C02  C9   C  0  1  N  N  N   7.736  -15.475  -16.256  -1.467   3.467  -0.063  C02  O9A   9  
O9A  C04  C10  C  0  1  Y  N  N   7.472  -13.502  -17.584  -3.346   2.011  -0.000  C04  O9A  10  
O9A  C05  C11  C  0  1  Y  N  N   7.716  -13.907  -18.896  -4.712   1.763  -0.043  C05  O9A  11  
O9A  C06  C12  C  0  1  Y  N  N   7.098  -13.235  -19.943  -5.190   0.472   0.077  C06  O9A  12  
O9A  C07  C13  C  0  1  N  N  N   7.337  -13.653  -21.382  -6.674   0.213   0.035  C07  O9A  13  
O9A  C08  C14  C  0  1  Y  N  N   6.257  -12.169  -19.680  -4.310  -0.583   0.235  C08  O9A  14  
O9A  C11  C15  C  0  1  Y  N  N   6.636  -12.430  -17.328  -2.455   0.964   0.157  C11  O9A  15  
O9A  C12  C16  C  0  1  N  N  N   5.105  -10.598  -18.064  -1.988  -1.465   0.443  C12  O9A  16  
O9A  C19  C17  C  0  1  Y  N  N   2.514   -8.092  -21.216   2.448  -1.068  -0.434  C19  O9A  17  
O9A  C23  C18  C  0  1  Y  N  N   0.898   -8.418  -25.105   4.792   2.392  -0.437  C23  O9A  18  
O9A  C25  C19  C  0  1  Y  N  N  -0.605   -6.581  -24.641   6.149   1.426   1.287  C25  O9A  19  
O9A  C27  C20  C  0  1  Y  N  N   2.482   -9.179  -23.365   2.898   1.114  -1.319  C27  O9A  20  
O9A  F09  F1   F  0  1  N  N  N   5.680  -11.533  -20.700  -4.780  -1.845   0.352  F09  O9A  21  
O9A  N14  N1   N  0  1  N  N  N   3.972  -10.350  -18.894  -0.662  -1.230   0.485  N14  O9A  22  
O9A  N15  N2   N  0  1  N  N  N   3.080   -9.302  -18.682   0.234  -2.295   0.646  N15  O9A  23  
O9A  O03  O1   O  0  1  N  N  N   8.096  -14.145  -16.503  -2.884   3.284  -0.115  O03  O9A  24  
O9A  O13  O2   O  0  1  N  N  N   5.350   -9.890  -17.102  -2.407  -2.602   0.544  O13  O9A  25  
O9A  O17  O3   O  0  1  N  N  N   2.618   -6.769  -18.965   0.839  -2.574  -1.730  O17  O9A  26  
O9A  O18  O4   O  0  1  N  N  N   4.572   -7.530  -19.748   2.266  -3.569   0.065  O18  O9A  27  
O9A  S16  S1   S  0  1  N  N  N   3.202   -7.924  -19.589   1.454  -2.523  -0.450  S16  O9A  28  
O9A  H1   H1   H  0  1  N  N  N   1.138   -6.467  -20.949   3.727  -1.808   1.087  H1   O9A  29  
O9A  H2   H2   H  0  1  N  N  N  -0.527   -7.645  -26.509   6.458   3.364   0.427  H2   O9A  30  
O9A  H3   H3   H  0  1  N  N  N  -0.449   -5.707  -22.686   5.644  -0.512   1.983  H3   O9A  31  
O9A  H4   H4   H  0  1  N  N  N   3.805   -9.722  -21.763   1.302  -0.109  -1.969  H4   O9A  32  
O9A  H5   H5   H  0  1  N  N  N   8.030  -16.862  -14.642  -0.060   5.094  -0.168  H5   O9A  33  
O9A  H6   H6   H  0  1  N  N  N   9.380  -15.703  -14.892  -1.519   5.319  -1.162  H6   O9A  34  
O9A  H7   H7   H  0  1  N  N  N   7.848  -15.148  -14.136  -1.608   5.510   0.606  H7   O9A  35  
O9A  H8   H8   H  0  1  N  N  N   6.641  -15.580  -16.263  -0.999   2.911  -0.876  H8   O9A  36  
O9A  H9   H9   H  0  1  N  N  N   8.173  -16.135  -17.020  -1.089   3.102   0.892  H9   O9A  37  
O9A  H10  H10  H  0  1  N  N  N   8.379  -14.735  -19.096  -5.404   2.583  -0.166  H10  O9A  38  
O9A  H11  H11  H  0  1  N  N  N   8.200  -13.103  -21.786  -7.080   0.263   1.046  H11  O9A  39  
O9A  H12  H12  H  0  1  N  N  N   7.540  -14.733  -21.421  -7.156   0.965  -0.588  H12  O9A  40  
O9A  H13  H13  H  0  1  N  N  N   6.444  -13.426  -21.983  -6.858  -0.777  -0.382  H13  O9A  41  
O9A  H14  H14  H  0  1  N  N  N   6.462  -12.114  -16.310  -1.393   1.157   0.191  H14  O9A  42  
O9A  H15  H15  H  0  1  N  N  N   1.274   -9.173  -25.780   4.570   3.212  -1.104  H15  O9A  43  
O9A  H16  H16  H  0  1  N  N  N  -1.394   -5.917  -24.962   6.992   1.516   1.957  H16  O9A  44  
O9A  H17  H17  H  0  1  N  N  N   2.858   -9.934  -24.039   2.651   1.918  -1.998  H17  O9A  45  
O9A  H18  H18  H  0  1  N  N  N   3.810  -10.961  -19.669  -0.328  -0.323   0.405  H18  O9A  46  
O9A  H19  H19  H  0  1  N  N  N   3.176   -9.028  -17.725   0.140  -2.898   1.399  H19  O9A  47  
#   #
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
O9A  C24  C23  DOUB  Y  N   1  
O9A  C24  C25  SING  Y  N   2  
O9A  C23  C22  SING  Y  N   3  
O9A  C25  C26  DOUB  Y  N   4  
O9A  C22  C27  SING  Y  N   5  
O9A  C22  C21  DOUB  Y  N   6  
O9A  C27  C28  DOUB  Y  N   7  
O9A  C26  C21  SING  Y  N   8  
O9A  C21  C20  SING  Y  N   9  
O9A  C28  C19  SING  Y  N  10  
O9A  C20  C19  DOUB  Y  N  11  
O9A  C07  C06  SING  N  N  12  
O9A  C19  S16  SING  N  N  13  
O9A  F09  C08  SING  N  N  14  
O9A  C06  C08  DOUB  Y  N  15  
O9A  C06  C05  SING  Y  N  16  
O9A  O18  S16  DOUB  N  N  17  
O9A  C08  C10  SING  Y  N  18  
O9A  S16  O17  DOUB  N  N  19  
O9A  S16  N15  SING  N  N  20  
O9A  C05  C04  DOUB  Y  N  21  
O9A  N14  N15  SING  N  N  22  
O9A  N14  C12  SING  N  N  23  
O9A  C10  C12  SING  N  N  24  
O9A  C10  C11  DOUB  Y  N  25  
O9A  C12  O13  DOUB  N  N  26  
O9A  C04  C11  SING  Y  N  27  
O9A  C04  O03  SING  N  N  28  
O9A  O03  C02  SING  N  N  29  
O9A  C02  C01  SING  N  N  30  
O9A  C20  H1   SING  N  N  31  
O9A  C24  H2   SING  N  N  32  
O9A  C26  H3   SING  N  N  33  
O9A  C28  H4   SING  N  N  34  
O9A  C01  H5   SING  N  N  35  
O9A  C01  H6   SING  N  N  36  
O9A  C01  H7   SING  N  N  37  
O9A  C02  H8   SING  N  N  38  
O9A  C02  H9   SING  N  N  39  
O9A  C05  H10  SING  N  N  40  
O9A  C07  H11  SING  N  N  41  
O9A  C07  H12  SING  N  N  42  
O9A  C07  H13  SING  N  N  43  
O9A  C11  H14  SING  N  N  44  
O9A  C23  H15  SING  N  N  45  
O9A  C25  H16  SING  N  N  46  
O9A  C27  H17  SING  N  N  47  
O9A  N14  H18  SING  N  N  48  
O9A  N15  H19  SING  N  N  49  
#   #
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
O9A  SMILES            ACDLabs               12.01  "c3(C(=O)NNS(c1cc2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C"  
O9A  InChI             InChI                 1.03   "InChI=1S/C20H19FN2O4S/c1-3-27-16-10-13(2)19(21)18(12-16)20(24)22-23-28(25,26)17-9-8-14-6-4-5-7-15(14)11-17/h4-12,23H,3H2,1-2H3,(H,22,24)"  
O9A  InChIKey          InChI                 1.03   ZHPGBCFNKHBCKG-UHFFFAOYSA-N  
O9A  SMILES_CANONICAL  CACTVS                3.385  "CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2"  
O9A  SMILES            CACTVS                3.385  "CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccc3ccccc3c2"  
O9A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)F)C"  
O9A  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)F)C"  
#   #
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
O9A  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide"  
O9A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-ethoxy-2-fluoranyl-3-methyl-~{N}'-naphthalen-2-ylsulfonyl-benzohydrazide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O9A  "Create component"  2019-06-19  RCSB  
O9A  "Initial release"   2020-04-01  RCSB  
##
