data_9HU
#

_chem_comp.id                                   9HU
_chem_comp.name                                 "2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H15 N O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-30
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       453.421
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9HU
_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       5ZRM
_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
9HU  C01  C1   C  0  1  Y  N  N  22.151  11.746  25.543  -6.921   0.481   0.261  C01  9HU   1  
9HU  C02  C2   C  0  1  Y  N  N  22.110  13.019  24.966  -6.531   1.709  -0.242  C02  9HU   2  
9HU  C03  C3   C  0  1  Y  N  N  21.674  13.160  23.652  -5.194   1.978  -0.478  C03  9HU   3  
9HU  C04  C4   C  0  1  Y  N  N  21.272  12.014  22.904  -4.235   1.007  -0.209  C04  9HU   4  
9HU  C05  C5   C  0  1  Y  N  N  21.303  10.762  23.457  -4.632  -0.242   0.303  C05  9HU   5  
9HU  C06  C6   C  0  1  Y  N  N  21.753  10.624  24.806  -5.979  -0.494   0.540  C06  9HU   6  
9HU  C07  C7   C  0  1  N  N  N  20.827  12.178  21.562  -2.802   1.272  -0.463  C07  9HU   7  
9HU  C08  C8   C  0  1  Y  N  N  20.414  11.049  20.784  -1.851   0.142  -0.469  C08  9HU   8  
9HU  C09  C9   C  0  1  Y  N  N  20.437   9.783  21.319  -2.250  -1.109   0.047  C09  9HU   9  
9HU  C10  C10  C  0  1  N  N  N  20.887   9.619  22.680  -3.611  -1.274   0.590  C10  9HU  10  
9HU  C11  C11  C  0  1  Y  N  N  19.981  11.253  19.446  -0.571   0.302  -0.984  C11  9HU  11  
9HU  C12  C12  C  0  1  Y  N  N  19.575  10.177  18.657   0.316  -0.772  -0.990  C12  9HU  12  
9HU  C13  C13  C  0  1  Y  N  N  19.587   8.877  19.194  -0.072  -2.008  -0.481  C13  9HU  13  
9HU  C14  C14  C  0  1  Y  N  N  20.015   8.668  20.508  -1.353  -2.181   0.045  C14  9HU  14  
9HU  O01  O1   O  0  1  N  N  N  20.916   8.509  23.179  -3.892  -2.251   1.258  O01  9HU  15  
9HU  O02  O2   O  0  1  N  N  N  20.810  13.293  21.090  -2.413   2.405  -0.666  O02  9HU  16  
9HU  O03  O3   O  0  1  N  N  N  20.017   7.348  21.010  -1.729  -3.386   0.540  O03  9HU  17  
9HU  O04  O4   O  0  1  N  N  N  19.178   7.776  18.415   0.801  -3.049  -0.492  O04  9HU  18  
9HU  N    N1   N  0  1  N  N  N  19.128  10.427  17.320   1.597  -0.610  -1.514  N    9HU  19  
9HU  S    S1   S  0  1  N  N  N  18.472  11.908  16.962   2.399   0.825  -1.311  S    9HU  20  
9HU  O05  O5   O  0  1  N  N  N  19.499  12.926  16.994   1.533   1.841  -1.797  O05  9HU  21  
9HU  C15  C15  C  0  1  Y  N  N  17.116  12.213  18.102   2.558   1.093   0.423  C15  9HU  22  
9HU  O06  O6   O  0  1  N  N  N  18.095  11.990  15.571   3.715   0.623  -1.809  O06  9HU  23  
9HU  C16  C16  C  0  1  Y  N  N  16.755  13.492  18.545   3.305   0.216   1.195  C16  9HU  24  
9HU  C17  C17  C  0  1  Y  N  N  15.681  13.639  19.427   3.429   0.430   2.560  C17  9HU  25  
9HU  C18  C18  C  0  1  Y  N  N  14.983  12.536  19.903   2.808   1.515   3.147  C18  9HU  26  
9HU  C19  C19  C  0  1  Y  N  N  15.352  11.272  19.480   2.064   2.388   2.375  C19  9HU  27  
9HU  C20  C20  C  0  1  Y  N  N  16.410  11.120  18.592   1.944   2.181   1.013  C20  9HU  28  
9HU  O07  O7   O  0  1  N  N  N  17.416  14.654  18.061   3.915  -0.852   0.616  O07  9HU  29  
9HU  C21  C21  C  0  1  N  N  N  18.653  15.124  18.573   5.128  -0.644   0.079  C21  9HU  30  
9HU  C    C22  C  0  1  N  N  N  19.440  16.150  17.760   5.816  -1.750  -0.680  C    9HU  31  
9HU  O    O8   O  0  1  N  N  N  19.195  14.522  19.476   5.667   0.430   0.203  O    9HU  32  
9HU  H01  H1   H  0  1  N  N  N  22.491  11.628  26.561  -7.967   0.283   0.441  H01  9HU  33  
9HU  H02  H2   H  0  1  N  N  N  22.414  13.885  25.535  -7.275   2.463  -0.451  H02  9HU  34  
9HU  H03  H3   H  0  1  N  N  N  21.640  14.139  23.198  -4.896   2.939  -0.871  H03  9HU  35  
9HU  H04  H4   H  0  1  N  N  N  21.786   9.645  25.261  -6.290  -1.451   0.933  H04  9HU  36  
9HU  H05  H5   H  0  1  N  N  N  19.966  12.252  19.036  -0.263   1.258  -1.380  H05  9HU  37  
9HU  H06  H6   H  0  1  N  N  N  20.327   7.351  21.908  -1.542  -3.500   1.482  H06  9HU  38  
9HU  H07  H7   H  0  1  N  N  N  19.248   6.980  18.929   1.346  -3.113   0.304  H07  9HU  39  
9HU  H08  H8   H  0  1  N  N  N  18.434   9.739  17.108   2.019  -1.337  -1.997  H08  9HU  40  
9HU  H09  H9   H  0  1  N  N  N  15.388  14.629  19.745   4.009  -0.252   3.164  H09  9HU  41  
9HU  H10  H10  H  0  1  N  N  N  14.163  12.664  20.594   2.903   1.682   4.210  H10  9HU  42  
9HU  H11  H11  H  0  1  N  N  N  14.819  10.404  19.839   1.579   3.236   2.835  H11  9HU  43  
9HU  H12  H12  H  0  1  N  N  N  16.691  10.127  18.274   1.366   2.866   0.412  H12  9HU  44  
9HU  H    H13  H  0  1  N  N  N  20.472  16.204  18.137   5.613  -1.641  -1.745  H    9HU  45  
9HU  H14  H14  H  0  1  N  N  N  19.452  15.848  16.702   6.891  -1.694  -0.507  H14  9HU  46  
9HU  H13  H15  H  0  1  N  N  N  18.963  17.137  17.855   5.442  -2.714  -0.335  H13  9HU  47  
#   #
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
9HU  O06  S    DOUB  N  N   1  
9HU  S    O05  DOUB  N  N   2  
9HU  S    N    SING  N  N   3  
9HU  S    C15  SING  N  N   4  
9HU  N    C12  SING  N  N   5  
9HU  C    C21  SING  N  N   6  
9HU  O07  C16  SING  N  N   7  
9HU  O07  C21  SING  N  N   8  
9HU  C15  C16  DOUB  Y  N   9  
9HU  C15  C20  SING  Y  N  10  
9HU  O04  C13  SING  N  N  11  
9HU  C16  C17  SING  Y  N  12  
9HU  C21  O    DOUB  N  N  13  
9HU  C20  C19  DOUB  Y  N  14  
9HU  C12  C13  DOUB  Y  N  15  
9HU  C12  C11  SING  Y  N  16  
9HU  C13  C14  SING  Y  N  17  
9HU  C17  C18  DOUB  Y  N  18  
9HU  C11  C08  DOUB  Y  N  19  
9HU  C19  C18  SING  Y  N  20  
9HU  C14  O03  SING  N  N  21  
9HU  C14  C09  DOUB  Y  N  22  
9HU  C08  C09  SING  Y  N  23  
9HU  C08  C07  SING  N  N  24  
9HU  O02  C07  DOUB  N  N  25  
9HU  C09  C10  SING  N  N  26  
9HU  C07  C04  SING  N  N  27  
9HU  C10  O01  DOUB  N  N  28  
9HU  C10  C05  SING  N  N  29  
9HU  C04  C05  DOUB  Y  N  30  
9HU  C04  C03  SING  Y  N  31  
9HU  C05  C06  SING  Y  N  32  
9HU  C03  C02  DOUB  Y  N  33  
9HU  C06  C01  DOUB  Y  N  34  
9HU  C02  C01  SING  Y  N  35  
9HU  C01  H01  SING  N  N  36  
9HU  C02  H02  SING  N  N  37  
9HU  C03  H03  SING  N  N  38  
9HU  C06  H04  SING  N  N  39  
9HU  C11  H05  SING  N  N  40  
9HU  O03  H06  SING  N  N  41  
9HU  O04  H07  SING  N  N  42  
9HU  N    H08  SING  N  N  43  
9HU  C17  H09  SING  N  N  44  
9HU  C18  H10  SING  N  N  45  
9HU  C19  H11  SING  N  N  46  
9HU  C20  H12  SING  N  N  47  
9HU  C    H    SING  N  N  48  
9HU  C    H14  SING  N  N  49  
9HU  C    H13  SING  N  N  50  
#   #
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
9HU  SMILES            ACDLabs               12.01  "c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(c4c(cccc4)OC(=O)C)=O)=O"  
9HU  InChI             InChI                 1.03   "InChI=1S/C22H15NO8S/c1-11(24)31-16-8-4-5-9-17(16)32(29,30)23-15-10-14-18(22(28)21(15)27)20(26)13-7-3-2-6-12(13)19(14)25/h2-10,23,27-28H,1H3"  
9HU  InChIKey          InChI                 1.03   NEUJCAPQABFKCJ-UHFFFAOYSA-N  
9HU  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O"  
9HU  SMILES            CACTVS                3.385  "CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O"  
9HU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O"  
9HU  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)Oc1ccccc1S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O"  
#   #
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
9HU  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate"  
9HU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "[2-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfamoyl]phenyl] ethanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9HU  "Create component"  2018-04-30  RCSB  
9HU  "Initial release"   2019-05-01  RCSB  
9HU  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9HU
_pdbx_chem_comp_synonyms.name        "2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
