data_N9N
#

_chem_comp.id                                   N9N
_chem_comp.name                                 "(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-11-19
_chem_comp.pdbx_modified_date                   2020-11-20
_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                       246.215
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N9N
_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       6THC
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
N9N  C10  C1   C  0  1  Y  N  N  83.045  36.641  33.360  -0.924   0.851  -0.082  C10  N9N   1  
N9N  C13  C2   C  0  1  Y  N  N  82.618  34.386  31.797  -3.396  -0.266  -0.679  C13  N9N   2  
N9N  C15  C3   C  0  1  Y  N  N  81.828  35.978  33.391  -1.493  -0.095   0.784  C15  N9N   3  
N9N  O01  O1   O  0  1  N  N  N  88.089  39.771  36.519   5.060  -1.561  -0.534  O01  N9N   4  
N9N  C02  C4   C  0  1  Y  N  N  86.892  39.321  35.949   3.929  -0.834  -0.350  C02  N9N   5  
N9N  C03  C5   C  0  1  Y  N  N  86.261  38.208  36.479   4.001   0.424   0.238  C03  N9N   6  
N9N  C04  C6   C  0  1  Y  N  N  85.077  37.742  35.925   2.856   1.165   0.428  C04  N9N   7  
N9N  C05  C7   C  0  1  Y  N  N  84.524  38.385  34.830   1.620   0.651   0.027  C05  N9N   8  
N9N  C06  C8   C  0  1  Y  N  N  85.151  39.506  34.304   1.551  -0.614  -0.564  C06  N9N   9  
N9N  C07  C9   C  0  1  Y  N  N  86.336  39.971  34.856   2.701  -1.346  -0.754  C07  N9N  10  
N9N  C08  C10  C  0  1  N  N  N  83.204  37.888  34.234   0.389   1.441   0.229  C08  N9N  11  
N9N  O09  O2   O  0  1  N  N  N  82.230  38.513  34.478   0.460   2.579   0.652  O09  N9N  12  
N9N  C11  C11  C  0  1  Y  N  N  84.055  36.179  32.533  -1.605   1.229  -1.244  C11  N9N  13  
N9N  C12  C12  C  0  1  Y  N  N  83.838  35.050  31.754  -2.830   0.673  -1.535  C12  N9N  14  
N9N  C14  C13  C  0  1  Y  N  N  81.608  34.851  32.619  -2.731  -0.645   0.482  C14  N9N  15  
N9N  O16  O3   O  0  1  N  N  N  80.805  36.451  34.215  -0.836  -0.471   1.910  O16  N9N  16  
N9N  O17  O4   O  0  1  N  N  N  80.372  34.188  32.679  -3.289  -1.564   1.317  O17  N9N  17  
N9N  O18  O5   O  0  1  N  N  N  82.405  33.244  31.014  -4.602  -0.813  -0.977  O18  N9N  18  
N9N  H1   H1   H  0  1  N  N  N  88.321  39.213  37.252   5.281  -2.138   0.209  H1   N9N  19  
N9N  H2   H2   H  0  1  N  N  N  86.693  37.700  37.328   4.957   0.820   0.548  H2   N9N  20  
N9N  H3   H3   H  0  1  N  N  N  84.587  36.878  36.348   2.914   2.141   0.885  H3   N9N  21  
N9N  H4   H4   H  0  1  N  N  N  84.714  40.019  33.460   0.597  -1.015  -0.874  H4   N9N  22  
N9N  H5   H5   H  0  1  N  N  N  86.825  40.837  34.436   2.649  -2.323  -1.211  H5   N9N  23  
N9N  H6   H6   H  0  1  N  N  N  85.004  36.693  32.494  -1.170   1.957  -1.913  H6   N9N  24  
N9N  H7   H7   H  0  1  N  N  N  84.624  34.685  31.109  -3.352   0.962  -2.435  H7   N9N  25  
N9N  H8   H8   H  0  1  N  N  N  81.031  37.316  34.536  -1.043   0.069   2.685  H8   N9N  26  
N9N  H9   H9   H  0  1  N  N  N  79.800  34.639  33.289  -3.046  -2.478   1.115  H9   N9N  27  
N9N  H10  H10  H  0  1  N  N  N  81.525  32.917  31.162  -5.356  -0.323  -0.620  H10  N9N  28  
#   #
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
N9N  O18  C13  SING  N  N   1  
N9N  C12  C13  DOUB  Y  N   2  
N9N  C12  C11  SING  Y  N   3  
N9N  C13  C14  SING  Y  N   4  
N9N  C11  C10  DOUB  Y  N   5  
N9N  C14  O17  SING  N  N   6  
N9N  C14  C15  DOUB  Y  N   7  
N9N  C10  C15  SING  Y  N   8  
N9N  C10  C08  SING  N  N   9  
N9N  C15  O16  SING  N  N  10  
N9N  C08  O09  DOUB  N  N  11  
N9N  C08  C05  SING  N  N  12  
N9N  C06  C05  DOUB  Y  N  13  
N9N  C06  C07  SING  Y  N  14  
N9N  C05  C04  SING  Y  N  15  
N9N  C07  C02  DOUB  Y  N  16  
N9N  C04  C03  DOUB  Y  N  17  
N9N  C02  C03  SING  Y  N  18  
N9N  C02  O01  SING  N  N  19  
N9N  O01  H1   SING  N  N  20  
N9N  C03  H2   SING  N  N  21  
N9N  C04  H3   SING  N  N  22  
N9N  C06  H4   SING  N  N  23  
N9N  C07  H5   SING  N  N  24  
N9N  C11  H6   SING  N  N  25  
N9N  C12  H7   SING  N  N  26  
N9N  O16  H8   SING  N  N  27  
N9N  O17  H9   SING  N  N  28  
N9N  O18  H10  SING  N  N  29  
#   #
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
N9N  InChI             InChI                 1.03   "InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H"  
N9N  InChIKey          InChI                 1.03   ZRDYULMDEGRWRC-UHFFFAOYSA-N  
N9N  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O"  
N9N  SMILES            CACTVS                3.385  "Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O"  
N9N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)c2ccc(c(c2O)O)O)O"  
N9N  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)c2ccc(c(c2O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          N9N
_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       "(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N9N  "Create component"  2019-11-19  PDBE  
N9N  "Initial release"   2020-11-25  RCSB  
##
