data_O9J
#

_chem_comp.id                                   O9J
_chem_comp.name                                 "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H16 F N3 O3 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                       385.412
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O9J
_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       6PDA
_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
O9J  C13  C1   C  0  1  Y  N  N   8.138  -17.018  -15.501  -2.557   3.907   0.081  C13  O9J   1  
O9J  C15  C2   C  0  1  N  N  N   5.435  -10.658  -17.836   0.094  -2.045   0.384  C15  O9J   2  
O9J  C22  C3   C  0  1  Y  N  N   2.650   -8.345  -20.987   3.627   0.758  -0.132  C22  O9J   3  
O9J  C24  C4   C  0  1  Y  N  N   2.690   -9.531  -23.086   4.482   2.714   0.952  C24  O9J   4  
O9J  C26  C5   C  0  1  Y  N  N   0.900   -7.970  -22.611   2.877   2.928  -0.812  C26  O9J   5  
O9J  C01  C6   C  0  1  N  N  N   7.351  -13.651  -21.448  -4.732  -3.139  -0.289  C01  O9J   6  
O9J  C02  C7   C  0  1  Y  N  N   7.137  -13.396  -19.961  -3.634  -2.122  -0.116  C02  O9J   7  
O9J  C03  C8   C  0  1  Y  N  N   6.450  -12.229  -19.579  -2.325  -2.541   0.048  C03  O9J   8  
O9J  C05  C9   C  0  1  Y  N  N   6.242  -11.928  -18.231  -1.303  -1.599   0.209  C05  O9J   9  
O9J  C06  C10  C  0  1  Y  N  N   6.700  -12.808  -17.253  -1.608  -0.239   0.204  C06  O9J  10  
O9J  C07  C11  C  0  1  Y  N  N   7.388  -13.980  -17.633  -2.926   0.172   0.039  C07  O9J  11  
O9J  C08  C12  C  0  1  Y  N  N   7.622  -14.279  -18.982  -3.936  -0.776  -0.126  C08  O9J  12  
O9J  C09  C13  C  0  1  Y  N  N   7.878  -14.883  -16.511  -3.257   1.618   0.033  C09  O9J  13  
O9J  C11  C14  C  0  1  Y  N  N   8.945  -14.972  -14.466  -4.861   3.277  -0.026  C11  O9J  14  
O9J  C12  C15  C  0  1  Y  N  N   8.775  -16.353  -14.439  -3.896   4.266   0.021  C12  O9J  15  
O9J  C14  C16  C  0  1  Y  N  N   7.667  -16.254  -16.583  -2.233   2.561   0.087  C14  O9J  16  
O9J  C23  C17  C  0  1  Y  N  N   3.267   -9.262  -21.839   4.449   1.339   0.816  C23  O9J  17  
O9J  C25  C18  C  0  1  Y  N  N   1.512   -8.888  -23.466   3.694   3.509   0.141  C25  O9J  18  
O9J  C27  C19  C  0  1  Y  N  N   1.477   -7.703  -21.369   2.844   1.553  -0.948  C27  O9J  19  
O9J  F04  F1   F  0  1  N  N  N   6.024  -11.402  -20.532  -2.035  -3.861   0.052  F04  O9J  20  
O9J  N10  N1   N  0  1  Y  N  N   8.486  -14.296  -15.499  -4.525   2.003  -0.024  N10  O9J  21  
O9J  N17  N2   N  0  1  N  N  N   4.243  -10.409  -18.620   1.077  -1.136   0.540  N17  O9J  22  
O9J  N18  N3   N  0  1  N  N  N   3.382   -9.313  -18.388   2.402  -1.559   0.706  N18  O9J  23  
O9J  O16  O1   O  0  1  N  N  N   5.763   -9.947  -16.897   0.358  -3.232   0.389  O16  O9J  24  
O9J  O20  O2   O  0  1  N  N  N   2.820   -6.813  -18.781   3.138  -1.255  -1.630  O20  O9J  25  
O9J  O21  O3   O  0  1  N  N  N   4.773   -7.554  -19.611   4.818  -1.479   0.207  O21  O9J  26  
O9J  S19  S1   S  0  1  N  N  N   3.412   -7.980  -19.381   3.585  -0.994  -0.306  S19  O9J  27  
O9J  H1   H1   H  0  1  N  N  N   8.013  -18.091  -15.486  -1.785   4.661   0.118  H1   O9J  28  
O9J  H2   H2   H  0  1  N  N  N   3.158  -10.238  -23.755   5.123   3.168   1.693  H2   O9J  29  
O9J  H3   H3   H  0  1  N  N  N  -0.011   -7.471  -22.908   2.265   3.549  -1.449  H3   O9J  30  
O9J  H4   H4   H  0  1  N  N  N   8.297  -13.190  -21.767  -5.133  -3.412   0.687  H4   O9J  31  
O9J  H5   H5   H  0  1  N  N  N   7.391  -14.735  -21.632  -5.527  -2.715  -0.902  H5   O9J  32  
O9J  H6   H6   H  0  1  N  N  N   6.519  -13.213  -22.019  -4.331  -4.027  -0.778  H6   O9J  33  
O9J  H7   H7   H  0  1  N  N  N   6.529  -12.594  -16.208  -0.823   0.493   0.328  H7   O9J  34  
O9J  H8   H8   H  0  1  N  N  N   8.164  -15.170  -19.263  -4.959  -0.455  -0.258  H8   O9J  35  
O9J  H9   H9   H  0  1  N  N  N   9.444  -14.464  -13.654  -5.905   3.552  -0.073  H9   O9J  36  
O9J  H10  H10  H  0  1  N  N  N   9.136  -16.920  -13.593  -4.181   5.307   0.010  H10  O9J  37  
O9J  H11  H11  H  0  1  N  N  N   7.168  -16.709  -17.426  -1.201   2.247   0.133  H11  O9J  38  
O9J  H12  H12  H  0  1  N  N  N   4.179   -9.758  -21.540   5.064   0.718   1.450  H12  O9J  39  
O9J  H13  H13  H  0  1  N  N  N   1.070   -9.102  -24.428   3.720   4.583   0.248  H13  O9J  40  
O9J  H14  H14  H  0  1  N  N  N   1.010   -6.994  -20.701   2.206   1.100  -1.692  H14  O9J  41  
O9J  H15  H15  H  0  1  N  N  N   4.019  -11.043  -19.360   0.867  -0.189   0.536  H15  O9J  42  
O9J  H16  H16  H  0  1  N  N  N   3.581   -8.985  -17.465   2.627  -2.182   1.414  H16  O9J  43  
#   #
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
O9J  C25  C24  DOUB  Y  N   1  
O9J  C25  C26  SING  Y  N   2  
O9J  C24  C23  SING  Y  N   3  
O9J  C26  C27  DOUB  Y  N   4  
O9J  C23  C22  DOUB  Y  N   5  
O9J  C01  C02  SING  N  N   6  
O9J  C27  C22  SING  Y  N   7  
O9J  C22  S19  SING  N  N   8  
O9J  F04  C03  SING  N  N   9  
O9J  C02  C03  DOUB  Y  N  10  
O9J  C02  C08  SING  Y  N  11  
O9J  O21  S19  DOUB  N  N  12  
O9J  C03  C05  SING  Y  N  13  
O9J  S19  O20  DOUB  N  N  14  
O9J  S19  N18  SING  N  N  15  
O9J  C08  C07  DOUB  Y  N  16  
O9J  N17  N18  SING  N  N  17  
O9J  N17  C15  SING  N  N  18  
O9J  C05  C15  SING  N  N  19  
O9J  C05  C06  DOUB  Y  N  20  
O9J  C15  O16  DOUB  N  N  21  
O9J  C07  C06  SING  Y  N  22  
O9J  C07  C09  SING  N  N  23  
O9J  C14  C09  DOUB  Y  N  24  
O9J  C14  C13  SING  Y  N  25  
O9J  C09  N10  SING  Y  N  26  
O9J  C13  C12  DOUB  Y  N  27  
O9J  N10  C11  DOUB  Y  N  28  
O9J  C11  C12  SING  Y  N  29  
O9J  C13  H1   SING  N  N  30  
O9J  C24  H2   SING  N  N  31  
O9J  C26  H3   SING  N  N  32  
O9J  C01  H4   SING  N  N  33  
O9J  C01  H5   SING  N  N  34  
O9J  C01  H6   SING  N  N  35  
O9J  C06  H7   SING  N  N  36  
O9J  C08  H8   SING  N  N  37  
O9J  C11  H9   SING  N  N  38  
O9J  C12  H10  SING  N  N  39  
O9J  C14  H11  SING  N  N  40  
O9J  C23  H12  SING  N  N  41  
O9J  C25  H13  SING  N  N  42  
O9J  C27  H14  SING  N  N  43  
O9J  N17  H15  SING  N  N  44  
O9J  N18  H16  SING  N  N  45  
#   #
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
O9J  SMILES            ACDLabs               12.01  "c3ccnc(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)c3"  
O9J  InChI             InChI                 1.03   "InChI=1S/C19H16FN3O3S/c1-13-11-14(17-9-5-6-10-21-17)12-16(18(13)20)19(24)22-23-27(25,26)15-7-3-2-4-8-15/h2-12,23H,1H3,(H,22,24)"  
O9J  InChIKey          InChI                 1.03   MWANLGMUCLJUNG-UHFFFAOYSA-N  
O9J  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccn3"  
O9J  SMILES            CACTVS                3.385  "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccn3"  
O9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccn3"  
O9J  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccn3"  
#   #
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
O9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide"  
O9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-pyridin-2-yl-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
O9J  "Create component"  2019-06-19  RCSB  
O9J  "Initial release"   2020-04-01  RCSB  
##
