data_I8Y
#

_chem_comp.id                                   I8Y
_chem_comp.name                                 "3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H9 N 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                       319.289
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I8Y
_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       5SCE
_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
I8Y  C1   C1   C  0  1  Y  N  N  31.136   9.270  2.816   1.767  -1.275   0.016  C1   I8Y   1  
I8Y  C2   C2   C  0  1  Y  N  N  31.211  10.509  2.138   0.452  -1.758  -0.046  C2   I8Y   2  
I8Y  C3   C3   C  0  1  Y  N  N  29.600  10.307  4.425   0.965   0.989  -0.112  C3   I8Y   3  
I8Y  C7   C4   C  0  1  Y  N  N  29.862  14.116  2.476  -3.108  -0.385  -0.000  C7   I8Y   4  
I8Y  C9   C5   C  0  1  Y  N  N  29.363  16.470  2.416  -5.427   0.073   0.421  C9   I8Y   5  
I8Y  C10  C6   C  0  1  Y  N  N  28.548  16.334  3.513  -5.172   1.432   0.387  C10  I8Y   6  
I8Y  C12  C7   C  0  1  Y  N  N  29.020  13.974  3.588  -2.848   0.998  -0.034  C12  I8Y   7  
I8Y  C13  C8   C  0  1  N  N  N  28.872  12.668  4.267  -1.470   1.479  -0.277  C13  I8Y   8  
I8Y  C6   C9   C  0  1  N  N  N  30.630  12.966  1.949  -2.000  -1.343  -0.207  C6   I8Y   9  
I8Y  C5   C10  C  0  1  Y  N  N  30.495  11.654  2.619  -0.608  -0.859  -0.141  C5   I8Y  10  
I8Y  C4   C11  C  0  1  Y  N  N  29.662  11.523  3.752  -0.347   0.528  -0.175  C4   I8Y  11  
I8Y  O5   O1   O  0  1  N  N  N  31.645   7.237  4.797   4.076   0.916  -1.280  O5   I8Y  12  
I8Y  S    S1   S  0  1  N  N  N  30.368   7.881  5.001   3.669   0.684   0.062  S    I8Y  13  
I8Y  O    O2   O  0  1  N  N  N  30.158   8.365  6.346   4.364  -0.184   0.946  O    I8Y  14  
I8Y  O4   O3   O  0  1  N  N  N  29.291   7.113  4.551   3.628   2.046   0.740  O4   I8Y  15  
I8Y  C    C12  C  0  1  Y  N  N  30.348   9.221  3.998   2.011   0.090  -0.017  C    I8Y  16  
I8Y  O2   O4   O  0  1  N  N  N  28.116  12.535  5.223  -1.266   2.644  -0.556  O2   I8Y  17  
I8Y  C11  C13  C  0  1  Y  N  N  28.358  15.093  4.096  -3.889   1.900   0.160  C11  I8Y  18  
I8Y  C8   C14  C  0  1  Y  N  N  30.015  15.370  1.887  -4.402  -0.838   0.228  C8   I8Y  19  
I8Y  O3   O5   O  0  1  N  N  N  31.381  13.110  0.994  -2.233  -2.515  -0.428  O3   I8Y  20  
I8Y  O1   O6   O  0  1  N  N  N  31.972  10.534  1.004   0.213  -3.093  -0.014  O1   I8Y  21  
I8Y  N    N1   N  0  1  N  N  N  31.767   8.153  2.295   2.830  -2.167   0.118  N    I8Y  22  
I8Y  H3   H1   H  0  1  N  N  N  28.961  10.208  5.290   1.166   2.050  -0.138  H3   I8Y  23  
I8Y  H5   H2   H  0  1  N  N  N  29.496  17.442  1.963  -6.432  -0.280   0.599  H5   I8Y  24  
I8Y  H6   H3   H  0  1  N  N  N  28.052  17.201  3.924  -5.979   2.133   0.538  H6   I8Y  25  
I8Y  H7   H4   H  0  1  N  N  N  27.697  14.990  4.944  -3.696   2.962   0.134  H7   I8Y  26  
I8Y  H4   H5   H  0  1  N  N  N  30.644  15.483  1.016  -4.608  -1.898   0.255  H4   I8Y  27  
I8Y  H2   H6   H  0  1  N  N  N  31.999  11.419  0.660   0.091  -3.449   0.877  H2   I8Y  28  
I8Y  H    H7   H  0  1  N  N  N  32.265   8.407  1.466   2.660  -3.121   0.145  H    I8Y  29  
I8Y  H1   H8   H  0  1  N  N  N  32.408   7.787  2.970   3.740  -1.834   0.161  H1   I8Y  30  
I8Y  H8   H9   H  0  1  N  N  N  28.630   7.065  5.231   4.494   2.464   0.834  H8   I8Y  31  
#   #
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
I8Y  O    S    DOUB  N  N   1  
I8Y  C    S    SING  N  N   2  
I8Y  C    C1   SING  Y  N   3  
I8Y  N    C1   SING  N  N   4  
I8Y  C1   C2   DOUB  Y  N   5  
I8Y  O1   C2   SING  N  N   6  
I8Y  C3   C    DOUB  Y  N   7  
I8Y  C4   C3   SING  Y  N   8  
I8Y  C4   C5   DOUB  Y  N   9  
I8Y  C2   C5   SING  Y  N  10  
I8Y  C5   C6   SING  N  N  11  
I8Y  C6   C7   SING  N  N  12  
I8Y  C7   C8   DOUB  Y  N  13  
I8Y  C8   C9   SING  Y  N  14  
I8Y  C9   C10  DOUB  Y  N  15  
I8Y  C10  C11  SING  Y  N  16  
I8Y  C11  C12  DOUB  Y  N  17  
I8Y  C7   C12  SING  Y  N  18  
I8Y  C12  C13  SING  N  N  19  
I8Y  C13  C4   SING  N  N  20  
I8Y  O2   C13  DOUB  N  N  21  
I8Y  O3   C6   DOUB  N  N  22  
I8Y  O4   S    SING  N  N  23  
I8Y  S    O5   DOUB  N  N  24  
I8Y  C3   H3   SING  N  N  25  
I8Y  C9   H5   SING  N  N  26  
I8Y  C10  H6   SING  N  N  27  
I8Y  C11  H7   SING  N  N  28  
I8Y  C8   H4   SING  N  N  29  
I8Y  O1   H2   SING  N  N  30  
I8Y  N    H    SING  N  N  31  
I8Y  N    H1   SING  N  N  32  
I8Y  O4   H8   SING  N  N  33  
#   #
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
I8Y  SMILES            ACDLabs               12.01  "O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N"  
I8Y  InChI             InChI                 1.03   "InChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21)"  
I8Y  InChIKey          InChI                 1.03   UJIPILVKRSZCAC-UHFFFAOYSA-N  
I8Y  SMILES_CANONICAL  CACTVS                3.385  "Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O"  
I8Y  SMILES            CACTVS                3.385  "Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O"  
I8Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O"  
I8Y  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=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
I8Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid"  
I8Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-azanyl-4-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
I8Y  "Create component"  2022-01-24  RCSB  
I8Y  "Initial release"   2022-03-16  RCSB  
##
