data_HS4
#

_chem_comp.id                                   HS4
_chem_comp.name                                 "N-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H14 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                    2008-11-04
_chem_comp.pdbx_modified_date                   2020-01-07
_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                       306.337
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HS4
_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       3F17
_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
HS4  O4    O4    O  0  1  N  N  N  -0.293  -5.368   5.173  -1.774  -2.947   0.641  O4    HS4   1  
HS4  S1    S1    S  0  1  N  N  N   0.707  -5.911   4.281  -1.736  -1.839  -0.250  S1    HS4   2  
HS4  O3    O3    O  0  1  N  N  N   0.419  -7.099   3.607  -2.056  -1.941  -1.630  O3    HS4   3  
HS4  N1    N1    N  0  1  N  N  N   0.760  -4.721   3.214  -2.753  -0.696   0.383  N1    HS4   4  
HS4  C12   C12   C  0  1  N  N  N   0.510  -3.329   3.463  -2.914   0.595  -0.291  C12   HS4   5  
HS4  C14   C14   C  0  1  N  N  N   1.664  -2.694   4.189  -4.133   1.296   0.251  C14   HS4   6  
HS4  O1    O1    O  0  1  N  N  N   2.814  -2.685   3.756  -4.801   0.769   1.115  O1    HS4   7  
HS4  N2    N2    N  0  1  N  N  N   1.341  -2.124   5.327  -4.480   2.508  -0.225  N2    HS4   8  
HS4  O2    O2    O  0  1  N  N  N   2.326  -1.482   6.038  -5.626   3.167   0.284  O2    HS4   9  
HS4  C13   C13   C  0  1  Y  N  N   1.864  -6.031   5.380  -0.101  -1.188  -0.164  C13   HS4  10  
HS4  C10   C10   C  0  1  Y  N  N   2.956  -6.810   4.984   0.674  -1.416   0.959  C10   HS4  11  
HS4  C5    C5    C  0  1  Y  N  N   4.038  -7.028   5.832   1.955  -0.909   1.031  C5    HS4  12  
HS4  C11   C11   C  0  1  Y  N  N   1.887  -5.446   6.650   0.405  -0.456  -1.223  C11   HS4  13  
HS4  C8    C8    C  0  1  Y  N  N   2.974  -5.663   7.501   1.685   0.056  -1.161  C8    HS4  14  
HS4  C2    C2    C  0  1  Y  N  N   4.066  -6.436   7.093   2.468  -0.165  -0.030  C2    HS4  15  
HS4  C1    C1    C  0  1  Y  N  N   5.204  -6.724   8.010   3.845   0.383   0.041  C1    HS4  16  
HS4  C4    C4    C  0  1  Y  N  N   6.532  -6.775   7.600   4.358   1.126  -1.020  C4    HS4  17  
HS4  C7    C7    C  0  1  Y  N  N   7.539  -7.095   8.513   5.640   1.634  -0.948  C7    HS4  18  
HS4  C9    C9    C  0  1  Y  N  N   7.222  -7.396   9.831   6.414   1.406   0.175  C9    HS4  19  
HS4  C6    C6    C  0  1  Y  N  N   5.894  -7.377  10.238   5.910   0.669   1.232  C6    HS4  20  
HS4  C3    C3    C  0  1  Y  N  N   4.894  -7.058   9.331   4.628   0.161   1.172  C3    HS4  21  
HS4  HN1   HN1   H  0  1  N  N  N   1.685  -4.754   2.836  -3.242  -0.881   1.200  HN1   HS4  22  
HS4  H12   H12   H  0  1  N  N  N   0.362  -2.813   2.503  -2.032   1.210  -0.113  H12   HS4  23  
HS4  H12A  H12A  H  0  0  N  N  N  -0.398  -3.231   4.076  -3.033   0.433  -1.362  H12A  HS4  24  
HS4  H10   H10   H  0  1  N  N  N   2.960  -7.252   3.999   0.275  -1.992   1.781  H10   HS4  25  
HS4  H5    H5    H  0  1  N  N  N   4.856  -7.656   5.512   2.559  -1.087   1.908  H5    HS4  26  
HS4  H11   H11   H  0  1  N  N  N   1.064  -4.826   6.973  -0.203  -0.285  -2.099  H11   HS4  27  
HS4  H8    H8    H  0  1  N  N  N   2.971  -5.227   8.489   2.079   0.628  -1.989  H8    HS4  28  
HS4  H4    H4    H  0  1  N  N  N   6.786  -6.566   6.571   3.754   1.304  -1.898  H4    HS4  29  
HS4  H7    H7    H  0  1  N  N  N   8.570  -7.108   8.192   6.038   2.209  -1.770  H7    HS4  30  
HS4  H9    H9    H  0  1  N  N  N   8.003  -7.643  10.535   7.416   1.805   0.227  H9    HS4  31  
HS4  H6    H6    H  0  1  N  N  N   5.640  -7.611  11.261   6.519   0.494   2.106  H6    HS4  32  
HS4  H3    H3    H  0  1  N  N  N   3.862  -7.068   9.650   4.234  -0.410   2.000  H3    HS4  33  
HS4  H1    H1    H  0  1  N  N  N   0.401  -2.156   5.668  -3.945   2.929  -0.916  H1    HS4  34  
HS4  H2    H2    H  0  1  N  N  N   3.152  -1.556   5.574  -5.794   4.030  -0.118  H2    HS4  35  
#   #
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
HS4  O4   S1    DOUB  N  N   1  
HS4  S1   O3    DOUB  N  N   2  
HS4  S1   N1    SING  N  N   3  
HS4  S1   C13   SING  N  N   4  
HS4  N1   C12   SING  N  N   5  
HS4  C12  C14   SING  N  N   6  
HS4  C14  O1    DOUB  N  N   7  
HS4  C14  N2    SING  N  N   8  
HS4  N2   O2    SING  N  N   9  
HS4  C13  C10   DOUB  Y  N  10  
HS4  C13  C11   SING  Y  N  11  
HS4  C10  C5    SING  Y  N  12  
HS4  C5   C2    DOUB  Y  N  13  
HS4  C11  C8    DOUB  Y  N  14  
HS4  C8   C2    SING  Y  N  15  
HS4  C2   C1    SING  N  N  16  
HS4  C1   C4    DOUB  Y  N  17  
HS4  C1   C3    SING  Y  N  18  
HS4  C4   C7    SING  Y  N  19  
HS4  C7   C9    DOUB  Y  N  20  
HS4  C9   C6    SING  Y  N  21  
HS4  C6   C3    DOUB  Y  N  22  
HS4  N1   HN1   SING  N  N  23  
HS4  C12  H12   SING  N  N  24  
HS4  C12  H12A  SING  N  N  25  
HS4  C10  H10   SING  N  N  26  
HS4  C5   H5    SING  N  N  27  
HS4  C11  H11   SING  N  N  28  
HS4  C8   H8    SING  N  N  29  
HS4  C4   H4    SING  N  N  30  
HS4  C7   H7    SING  N  N  31  
HS4  C9   H9    SING  N  N  32  
HS4  C6   H6    SING  N  N  33  
HS4  C3   H3    SING  N  N  34  
HS4  N2   H1    SING  N  N  35  
HS4  O2   H2    SING  N  N  36  
#   #
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
HS4  SMILES            ACDLabs               10.04  "O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2"  
HS4  InChI             InChI                 1.03   "InChI=1S/C14H14N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)"  
HS4  InChIKey          InChI                 1.03   NKGRTRASISLCCZ-UHFFFAOYSA-N  
HS4  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2"  
HS4  SMILES            CACTVS                3.385  "ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2"  
HS4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO"  
HS4  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO"  
#   #
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
HS4  "SYSTEMATIC NAME"  ACDLabs               10.04  "N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide"  
HS4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]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
HS4  "Create component"      2008-11-04  PDBJ  
HS4  "Modify aromatic_flag"  2011-06-04  RCSB  
HS4  "Modify descriptor"     2011-06-04  RCSB  
HS4  "Modify linking type"   2020-01-07  PDBJ  
##
