data_HY6
#

_chem_comp.id                                   HY6
_chem_comp.name                                 "N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-22
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       287.292
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HY6
_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       7E66
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HY6  C5   C1   C  0  1  N  N  N  47.126  -15.949  -5.048   5.488   0.170   0.002  C5   HY6   1  
HY6  C11  C2   C  0  1  Y  N  N  46.758  -13.562   1.658  -1.196  -0.773   1.189  C11  HY6   2  
HY6  N1   N1   N  0  1  N  N  N  46.303  -14.549  -2.846   3.152  -0.489  -0.005  N1   HY6   3  
HY6  N2   N2   N  0  1  N  N  N  48.514  -15.966  -5.442   6.504   1.055   0.012  N2   HY6   4  
HY6  C3   C3   C  0  1  N  N  N  46.832  -15.758  -3.513   4.062   0.659   0.007  C3   HY6   5  
HY6  C1   C4   C  0  1  N  N  N  45.708  -13.157  -0.630   0.883  -1.473  -0.015  C1   HY6   6  
HY6  O1   O1   O  0  1  N  N  N  46.729  -15.329  -0.739   1.373   0.835   0.009  O1   HY6   7  
HY6  S1   S1   S  0  1  N  N  N  48.547  -11.406   4.706  -4.824   0.485   0.006  S1   HY6   8  
HY6  C2   C5   C  0  1  N  N  N  46.293  -14.417  -1.366   1.819  -0.292  -0.003  C2   HY6   9  
HY6  O2   O2   O  0  1  N  N  N  46.322  -16.145  -5.929   5.721  -1.020  -0.016  O2   HY6  10  
HY6  O3   O3   O  0  1  N  N  N  48.861  -16.137  -6.757   7.844   0.595   0.007  O3   HY6  11  
HY6  O5   O4   O  0  1  N  N  N  47.400  -10.924   5.802  -5.027   1.116   1.263  O5   HY6  12  
HY6  N7   N3   N  0  1  N  N  N  49.814  -10.272   4.629  -5.802  -0.852  -0.010  N7   HY6  13  
HY6  O7   O5   O  0  1  N  N  N  49.341  -12.705   5.332  -5.027   1.144  -1.237  O7   HY6  14  
HY6  C21  C6   C  0  1  Y  N  N  46.399  -12.626   0.663  -0.543  -0.984  -0.010  C21  HY6  15  
HY6  C31  C7   C  0  1  Y  N  N  46.676  -11.243   0.903  -1.196  -0.747  -1.205  C31  HY6  16  
HY6  C41  C8   C  0  1  Y  N  N  47.329  -10.827   2.100  -2.504  -0.298  -1.200  C41  HY6  17  
HY6  C51  C9   C  0  1  Y  N  N  47.704  -11.788   3.090  -3.158  -0.087  -0.001  C51  HY6  18  
HY6  C61  C10  C  0  1  Y  N  N  47.392  -13.151   2.843  -2.504  -0.326   1.194  C61  HY6  19  
HY6  H1   H1   H  0  1  N  N  N  46.542  -14.609   1.506  -0.687  -0.963   2.122  H1   HY6  20  
HY6  H2   H2   H  0  1  N  N  N  49.228  -15.852  -4.751   6.318   2.007   0.022  H2   HY6  21  
HY6  H3   H3   H  0  1  N  N  N  46.116  -16.555  -3.262   3.886   1.253   0.904  H3   HY6  22  
HY6  H4   H4   H  0  1  N  N  N  45.715  -12.332  -1.357   1.060  -2.068  -0.912  H4   HY6  23  
HY6  H5   H5   H  0  1  N  N  N  44.670  -13.399  -0.360   1.060  -2.087   0.868  H5   HY6  24  
HY6  H6   H6   H  0  1  N  N  N  48.076  -16.251  -7.280   8.502   1.303   0.014  H6   HY6  25  
HY6  H7   H7   H  0  1  N  N  N  50.198  -10.138   5.543  -6.427  -0.987  -0.739  H7   HY6  26  
HY6  H8   H8   H  0  1  N  N  N  50.527  -10.610   4.014  -5.749  -1.499   0.711  H8   HY6  27  
HY6  H9   H9   H  0  1  N  N  N  46.387  -10.506   0.169  -0.686  -0.912  -2.142  H9   HY6  28  
HY6  H10  H10  H  0  1  N  N  N  47.542   -9.780   2.260  -3.014  -0.112  -2.134  H10  HY6  29  
HY6  H11  H11  H  0  1  N  N  N  47.649  -13.892   3.586  -3.017  -0.165   2.131  H11  HY6  30  
HY6  H12  H12  H  0  1  N  N  N  45.943  -13.802  -3.405   3.509  -1.391  -0.015  H12  HY6  31  
HY6  H13  H13  H  0  1  N  N  N  47.792  -15.957  -3.015   3.885   1.272  -0.876  H13  HY6  32  
#   #
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
HY6  O3   N2   SING  N  N   1  
HY6  O2   C5   DOUB  N  N   2  
HY6  N2   C5   SING  N  N   3  
HY6  C5   C3   SING  N  N   4  
HY6  C3   N1   SING  N  N   5  
HY6  N1   C2   SING  N  N   6  
HY6  C2   O1   DOUB  N  N   7  
HY6  C2   C1   SING  N  N   8  
HY6  C1   C21  SING  N  N   9  
HY6  C21  C31  DOUB  Y  N  10  
HY6  C21  C11  SING  Y  N  11  
HY6  C31  C41  SING  Y  N  12  
HY6  C11  C61  DOUB  Y  N  13  
HY6  C41  C51  DOUB  Y  N  14  
HY6  C61  C51  SING  Y  N  15  
HY6  C51  S1   SING  N  N  16  
HY6  N7   S1   SING  N  N  17  
HY6  S1   O7   DOUB  N  N  18  
HY6  S1   O5   DOUB  N  N  19  
HY6  C11  H1   SING  N  N  20  
HY6  N2   H2   SING  N  N  21  
HY6  C3   H3   SING  N  N  22  
HY6  C1   H4   SING  N  N  23  
HY6  C1   H5   SING  N  N  24  
HY6  O3   H6   SING  N  N  25  
HY6  N7   H7   SING  N  N  26  
HY6  N7   H8   SING  N  N  27  
HY6  C31  H9   SING  N  N  28  
HY6  C41  H10  SING  N  N  29  
HY6  C61  H11  SING  N  N  30  
HY6  N1   H12  SING  N  N  31  
HY6  C3   H13  SING  N  N  32  
#   #
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
HY6  InChI             InChI                 1.03   "InChI=1S/C10H13N3O5S/c11-19(17,18)8-3-1-7(2-4-8)5-9(14)12-6-10(15)13-16/h1-4,16H,5-6H2,(H,12,14)(H,13,15)(H2,11,17,18)"  
HY6  InChIKey          InChI                 1.03   GWOXOVVAPORITL-UHFFFAOYSA-N  
HY6  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1"  
HY6  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1"  
HY6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CC(=O)NCC(=O)NO)S(=O)(=O)N"  
HY6  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CC(=O)NCC(=O)NO)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          HY6
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HY6  "Create component"  2021-02-22  PDBJ  
HY6  "Initial release"   2022-02-23  RCSB  
##
