data_O9Y
#

_chem_comp.id                                   O9Y
_chem_comp.name                                 "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 F N5 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                       375.377
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O9Y
_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       6PDF
_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
O9Y  C21  C1   C  0  1  Y  N  N  2.709   -8.289  -21.058  -3.589   0.542   0.134  C21  O9Y   1  
O9Y  C22  C2   C  0  1  Y  N  N  1.578   -7.611  -21.509  -4.465   1.036  -0.813  C22  O9Y   2  
O9Y  C24  C3   C  0  1  Y  N  N  1.690   -8.822  -23.573  -3.934   3.271  -0.141  C24  O9Y   3  
O9Y  C26  C4   C  0  1  Y  N  N  3.337   -9.231  -21.868  -2.889   1.413   0.949  C26  O9Y   4  
O9Y  C01  C5   C  0  1  N  N  N  7.303  -13.835  -21.397   5.124  -2.481   0.286  C01  O9Y   5  
O9Y  C02  C6   C  0  1  Y  N  N  7.113  -13.465  -19.938   3.925  -1.584   0.113  C02  O9Y   6  
O9Y  C03  C7   C  0  1  Y  N  N  6.420  -12.305  -19.641   2.668  -2.137  -0.049  C03  O9Y   7  
O9Y  C05  C8   C  0  1  Y  N  N  6.234  -11.904  -18.312   1.555  -1.304  -0.210  C05  O9Y   8  
O9Y  C06  C9   C  0  1  Y  N  N  6.719  -12.707  -17.288   1.721   0.081  -0.207  C06  O9Y   9  
O9Y  C07  C10  C  0  1  Y  N  N  7.419  -13.871  -17.599   2.986   0.623  -0.044  C07  O9Y  10  
O9Y  C08  C11  C  0  1  Y  N  N  7.627  -14.257  -18.918   4.085  -0.212   0.121  C08  O9Y  11  
O9Y  C11  C12  C  0  1  Y  N  N  8.564  -16.459  -15.501   4.084   3.910   0.068  C11  O9Y  12  
O9Y  C12  C13  C  0  1  Y  N  N  8.832  -15.337  -14.729   2.712   4.079  -0.129  C12  O9Y  13  
O9Y  C14  C14  C  0  1  N  N  N  5.447  -10.648  -17.970   0.210  -1.889  -0.384  C14  O9Y  14  
O9Y  C23  C15  C  0  1  Y  N  N  1.063   -7.881  -22.766  -4.638   2.400  -0.951  C23  O9Y  15  
O9Y  C25  C16  C  0  1  Y  N  N  2.815   -9.500  -23.122  -3.062   2.777   0.811  C25  O9Y  16  
O9Y  F04  F1   F  0  1  N  N  N  5.975  -11.571  -20.668   2.514  -3.479  -0.052  F04  O9Y  17  
O9Y  N09  N1   N  0  1  Y  N  N  7.941  -14.697  -16.574   3.156   2.015  -0.040  N09  O9Y  18  
O9Y  N10  N2   N  0  1  Y  N  N  8.018  -16.029  -16.649   4.285   2.612   0.113  N10  O9Y  19  
O9Y  N13  N3   N  0  1  Y  N  N  8.434  -14.256  -15.429   2.204   2.868  -0.181  N13  O9Y  20  
O9Y  N16  N4   N  0  1  N  N  N  4.245  -10.365  -18.696  -0.860  -1.085  -0.539  N16  O9Y  21  
O9Y  N17  N5   N  0  1  N  N  N  3.411   -9.268  -18.450  -2.136  -1.640  -0.704  N17  O9Y  22  
O9Y  O15  O1   O  0  1  N  N  N  5.801   -9.933  -17.055   0.068  -3.097  -0.387  O15  O9Y  23  
O9Y  O19  O2   O  0  1  N  N  N  4.687   -7.400  -19.685  -2.896  -1.411   1.633  O19  O9Y  24  
O9Y  O20  O3   O  0  1  N  N  N  2.692   -6.855  -18.821  -4.547  -1.804  -0.202  O20  O9Y  25  
O9Y  S18  S1   S  0  1  N  N  N  3.384   -7.944  -19.441  -3.368  -1.197   0.310  S18  O9Y  26  
O9Y  H1   H1   H  0  1  N  N  N  1.103   -6.875  -20.878  -5.016   0.355  -1.446  H1   O9Y  27  
O9Y  H2   H2   H  0  1  N  N  N  1.300   -9.028  -24.559  -4.069   4.338  -0.248  H2   O9Y  28  
O9Y  H3   H3   H  0  1  N  N  N  4.221   -9.746  -21.522  -2.207   1.027   1.692  H3   O9Y  29  
O9Y  H4   H4   H  0  1  N  N  N  8.234  -13.385  -21.772   5.550  -2.711  -0.690  H4   O9Y  30  
O9Y  H5   H5   H  0  1  N  N  N  7.360  -14.929  -21.493   5.870  -1.975   0.898  H5   O9Y  31  
O9Y  H6   H6   H  0  1  N  N  N  6.452  -13.459  -21.984   4.818  -3.405   0.776  H6   O9Y  32  
O9Y  H7   H7   H  0  1  N  N  N  6.555  -12.431  -16.257   0.866   0.729  -0.331  H7   O9Y  33  
O9Y  H8   H8   H  0  1  N  N  N  8.179  -15.157  -19.146   5.069   0.214   0.252  H8   O9Y  34  
O9Y  H9   H9   H  0  1  N  N  N  8.758  -17.486  -15.229   4.829   4.687   0.161  H9   O9Y  35  
O9Y  H10  H10  H  0  1  N  N  N  9.279  -15.331  -13.746   2.177   5.013  -0.220  H10  O9Y  36  
O9Y  H11  H11  H  0  1  N  N  N  0.181   -7.364  -23.116  -5.319   2.786  -1.695  H11  O9Y  37  
O9Y  H12  H12  H  0  1  N  N  N  3.285  -10.241  -23.752  -2.512   3.458   1.444  H12  O9Y  38  
O9Y  H13  H13  H  0  1  N  N  N  3.984  -10.994  -19.428  -0.747  -0.122  -0.536  H13  O9Y  39  
O9Y  H14  H14  H  0  1  N  N  N  3.654   -8.931  -17.540  -2.297  -2.283  -1.411  H14  O9Y  40  
#   #
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
O9Y  C24  C25  DOUB  Y  N   1  
O9Y  C24  C23  SING  Y  N   2  
O9Y  C25  C26  SING  Y  N   3  
O9Y  C23  C22  DOUB  Y  N   4  
O9Y  C26  C21  DOUB  Y  N   5  
O9Y  C22  C21  SING  Y  N   6  
O9Y  C01  C02  SING  N  N   7  
O9Y  C21  S18  SING  N  N   8  
O9Y  F04  C03  SING  N  N   9  
O9Y  C02  C03  DOUB  Y  N  10  
O9Y  C02  C08  SING  Y  N  11  
O9Y  O19  S18  DOUB  N  N  12  
O9Y  C03  C05  SING  Y  N  13  
O9Y  S18  O20  DOUB  N  N  14  
O9Y  S18  N17  SING  N  N  15  
O9Y  C08  C07  DOUB  Y  N  16  
O9Y  N16  N17  SING  N  N  17  
O9Y  N16  C14  SING  N  N  18  
O9Y  C05  C14  SING  N  N  19  
O9Y  C05  C06  DOUB  Y  N  20  
O9Y  C14  O15  DOUB  N  N  21  
O9Y  C07  C06  SING  Y  N  22  
O9Y  C07  N09  SING  N  N  23  
O9Y  N10  N09  SING  Y  N  24  
O9Y  N10  C11  DOUB  Y  N  25  
O9Y  N09  N13  SING  Y  N  26  
O9Y  C11  C12  SING  Y  N  27  
O9Y  N13  C12  DOUB  Y  N  28  
O9Y  C22  H1   SING  N  N  29  
O9Y  C24  H2   SING  N  N  30  
O9Y  C26  H3   SING  N  N  31  
O9Y  C01  H4   SING  N  N  32  
O9Y  C01  H5   SING  N  N  33  
O9Y  C01  H6   SING  N  N  34  
O9Y  C06  H7   SING  N  N  35  
O9Y  C08  H8   SING  N  N  36  
O9Y  C11  H9   SING  N  N  37  
O9Y  C12  H10  SING  N  N  38  
O9Y  C23  H11  SING  N  N  39  
O9Y  C25  H12  SING  N  N  40  
O9Y  N16  H13  SING  N  N  41  
O9Y  N17  H14  SING  N  N  42  
#   #
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
O9Y  SMILES            ACDLabs               12.01  "c3(S(NNC(c1c(c(C)cc(c1)n2nccn2)F)=O)(=O)=O)ccccc3"  
O9Y  InChI             InChI                 1.03   "InChI=1S/C16H14FN5O3S/c1-11-9-12(22-18-7-8-19-22)10-14(15(11)17)16(23)20-21-26(24,25)13-5-3-2-4-6-13/h2-10,21H,1H3,(H,20,23)"  
O9Y  InChIKey          InChI                 1.03   VOTAKFAKQLJZRE-UHFFFAOYSA-N  
O9Y  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3nccn3"  
O9Y  SMILES            CACTVS                3.385  "Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3nccn3"  
O9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3nccn3"  
O9Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3nccn3"  
#   #
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
O9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide"  
O9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-(1,2,3-triazol-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
O9Y  "Create component"  2019-06-19  RCSB  
O9Y  "Initial release"   2020-04-01  RCSB  
##
