data_I8U
#

_chem_comp.id                                   I8U
_chem_comp.name                                 "3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H8 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-24
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       304.275
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I8U
_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       5SCD
_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
I8U  C1   C1   C  0  1  Y  N  N  31.592   9.135  2.927   1.773  -1.362   0.054  C1   I8U   1  
I8U  C2   C2   C  0  1  Y  N  N  31.661  10.345  2.250   0.476  -1.861  -0.024  C2   I8U   2  
I8U  C3   C3   C  0  1  Y  N  N  29.832  10.036  4.313   0.941   0.890  -0.072  C3   I8U   3  
I8U  C4   C4   C  0  1  Y  N  N  29.886  11.249  3.633  -0.362   0.405  -0.152  C4   I8U   4  
I8U  C7   C5   C  0  1  Y  N  N  30.167  13.856  2.397  -3.109  -0.558  -0.008  C7   I8U   5  
I8U  C8   C6   C  0  1  Y  N  N  30.380  15.126  1.864  -4.397  -1.037   0.207  C8   I8U   6  
I8U  C9   C7   C  0  1  Y  N  N  29.679  16.213  2.355  -5.440  -0.145   0.394  C9   I8U   7  
I8U  C10  C8   C  0  1  Y  N  N  28.759  16.050  3.361  -5.210   1.218   0.367  C10  I8U   8  
I8U  C11  C9   C  0  1  Y  N  N  28.513  14.795  3.890  -3.933   1.711   0.154  C11  I8U   9  
I8U  O5   O1   O  0  1  N  N  N  30.227   8.050  6.273   3.978   0.661   1.512  O5   I8U  10  
I8U  S    S1   S  0  1  N  N  N  30.654   7.618  4.965   3.647   0.625   0.131  S    I8U  11  
I8U  O    O2   O  0  1  N  N  N  29.748   6.706  4.312   3.700   1.768  -0.711  O    I8U  12  
I8U  O4   O3   O  0  1  N  N  N  32.046   7.125  4.996   4.557  -0.418  -0.502  O4   I8U  13  
I8U  C    C10  C  0  1  Y  N  N  30.692   8.999  3.991   1.999   0.008   0.030  C    I8U  14  
I8U  C13  C11  C  0  1  N  N  N  29.016  12.369  4.060  -1.503   1.337  -0.260  C13  I8U  15  
I8U  O2   O4   O  0  1  N  N  N  28.129  12.201  4.890  -1.318   2.506  -0.534  O2   I8U  16  
I8U  C12  C12  C  0  1  Y  N  N  29.218  13.687  3.419  -2.875   0.829  -0.034  C12  I8U  17  
I8U  C6   C13  C  0  1  N  N  N  30.999  12.720  1.934  -1.982  -1.495  -0.209  C6   I8U  18  
I8U  O3   O5   O  0  1  N  N  N  31.808  12.860  1.025  -2.191  -2.670  -0.438  O3   I8U  19  
I8U  C5   C14  C  0  1  Y  N  N  30.827  11.414  2.604  -0.595  -0.983  -0.126  C5   I8U  20  
I8U  O1   O6   O  0  1  N  N  N  32.361   8.087  2.509   2.820  -2.218   0.161  O1   I8U  21  
I8U  H1   H1   H  0  1  N  N  N  32.366  10.464  1.441   0.303  -2.927  -0.006  H1   I8U  22  
I8U  H2   H2   H  0  1  N  N  N  29.109   9.901  5.104   1.124   1.955  -0.091  H2   I8U  23  
I8U  H3   H3   H  0  1  N  N  N  31.094  15.262  1.065  -4.583  -2.100   0.228  H3   I8U  24  
I8U  H4   H4   H  0  1  N  N  N  29.857  17.196  1.944  -6.440  -0.517   0.561  H4   I8U  25  
I8U  H5   H5   H  0  1  N  N  N  28.224  16.907  3.742  -6.032   1.903   0.512  H5   I8U  26  
I8U  H6   H6   H  0  1  N  N  N  27.774  14.673  4.668  -3.760   2.777   0.134  H6   I8U  27  
I8U  H    H7   H  0  1  N  N  N  32.906   8.364  1.782   3.189  -2.496  -0.689  H    I8U  28  
I8U  H7   H8   H  0  1  N  N  N  32.386   7.191  5.880   5.494  -0.176  -0.499  H7   I8U  29  
#   #
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
I8U  O    S    DOUB  N  N   1  
I8U  C    S    SING  N  N   2  
I8U  C    C1   SING  Y  N   3  
I8U  O1   C1   SING  N  N   4  
I8U  C1   C2   DOUB  Y  N   5  
I8U  C3   C    DOUB  Y  N   6  
I8U  C4   C3   SING  Y  N   7  
I8U  C4   C5   DOUB  Y  N   8  
I8U  C2   C5   SING  Y  N   9  
I8U  C5   C6   SING  N  N  10  
I8U  C6   C7   SING  N  N  11  
I8U  C7   C8   DOUB  Y  N  12  
I8U  C8   C9   SING  Y  N  13  
I8U  C9   C10  DOUB  Y  N  14  
I8U  C10  C11  SING  Y  N  15  
I8U  C11  C12  DOUB  Y  N  16  
I8U  C7   C12  SING  Y  N  17  
I8U  C12  C13  SING  N  N  18  
I8U  C13  C4   SING  N  N  19  
I8U  O2   C13  DOUB  N  N  20  
I8U  O3   C6   DOUB  N  N  21  
I8U  O4   S    SING  N  N  22  
I8U  S    O5   DOUB  N  N  23  
I8U  C2   H1   SING  N  N  24  
I8U  C3   H2   SING  N  N  25  
I8U  C8   H3   SING  N  N  26  
I8U  C9   H4   SING  N  N  27  
I8U  C10  H5   SING  N  N  28  
I8U  C11  H6   SING  N  N  29  
I8U  O1   H    SING  N  N  30  
I8U  O4   H7   SING  N  N  31  
#   #
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
I8U  SMILES            ACDLabs               12.01  "O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O"  
I8U  InChI             InChI                 1.03   "InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)"  
I8U  InChIKey          InChI                 1.03   PHPXXDWAMNINMC-UHFFFAOYSA-N  
I8U  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O"  
I8U  SMILES            CACTVS                3.385  "Oc1cc2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O"  
I8U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)O)O"  
I8U  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)O)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
I8U  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid"  
I8U  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I8U  "Create component"  2022-01-24  RCSB  
I8U  "Initial release"   2022-03-16  RCSB  
##
