data_AQN
# 
_chem_comp.id                                    AQN 
_chem_comp.name                                  "9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H8 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-20 
_chem_comp.pdbx_modified_date                    2011-12-23 
_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                        288.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQN 
_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        2LK1 
_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 
AQN C1   C1   C 0 1 Y N N 1.424  1.094 8.153  -1.146 -0.681 -0.138 C1   AQN 1  
AQN C2   C2   C 0 1 Y N N 0.241  1.113 8.893  0.181  -0.268 -0.185 C2   AQN 2  
AQN C3   C3   C 0 1 N N N -0.984 1.176 8.223  1.274  -1.258 -0.301 C3   AQN 3  
AQN O3   O3   O 0 1 N N N -0.978 1.276 6.979  1.031  -2.409 -0.604 O3   AQN 4  
AQN C4   C4   C 0 1 Y N N -2.179 1.139 8.955  2.667  -0.830 -0.044 C4   AQN 5  
AQN C5   C5   C 0 1 Y N N -3.422 1.184 8.315  3.674  -1.771 0.137  C5   AQN 6  
AQN C6   C6   C 0 1 Y N N -4.615 1.099 9.047  4.972  -1.352 0.376  C6   AQN 7  
AQN C7   C7   C 0 1 Y N N -4.569 0.985 10.437 5.274  -0.004 0.435  C7   AQN 8  
AQN C8   C8   C 0 1 Y N N -3.332 0.961 11.079 4.282  0.946  0.258  C8   AQN 9  
AQN C9   C9   C 0 1 Y N N -2.142 1.044 10.350 2.973  0.542  0.018  C9   AQN 10 
AQN C10  C10  C 0 1 N N N -0.912 1.031 11.023 1.900  1.542  -0.172 C10  AQN 11 
AQN O10  O10  O 0 1 N N N -0.881 0.981 12.270 2.174  2.709  -0.368 O10  AQN 12 
AQN C11  C11  C 0 1 Y N N 0.279  1.087 10.292 0.488  1.104  -0.120 C11  AQN 13 
AQN C12  C12  C 0 1 Y N N 1.515  1.106 10.944 -0.539 2.035  -0.008 C12  AQN 14 
AQN C13  C13  C 0 1 Y N N 2.694  1.165 10.199 -1.855 1.607  0.038  C13  AQN 15 
AQN C14  C14  C 0 1 Y N N 2.655  1.158 8.804  -2.156 0.259  -0.026 C14  AQN 16 
AQN S15  S15  S 0 1 N N N 4.132  1.287 7.831  -3.837 -0.266 0.033  S15  AQN 17 
AQN OS1  OS1  O 0 1 N N N 3.981  0.301 6.780  -4.618 0.838  -0.404 OS1  AQN 18 
AQN OS2  OS2  O 0 1 N N N 4.132  2.656 7.336  -3.881 -1.543 -0.587 OS2  AQN 19 
AQN OS3  OS3  O 0 1 N N N 5.211  0.997 8.756  -4.188 -0.487 1.497  OS3  AQN 20 
AQN H1   H1   H 0 1 N N N 1.386  1.030 7.076  -1.388 -1.732 -0.193 H1   AQN 21 
AQN H5   H5   H 0 1 N N N -3.463 1.286 7.241  3.445  -2.825 0.092  H5   AQN 22 
AQN H6   H6   H 0 1 N N N -5.566 1.122 8.537  5.755  -2.083 0.517  H6   AQN 23 
AQN H7   H7   H 0 1 N N N -5.482 0.916 11.009 6.290  0.311  0.622  H7   AQN 24 
AQN H8   H8   H 0 1 N N N -3.292 0.877 12.155 4.524  1.998  0.306  H8   AQN 25 
AQN H12  H12  H 0 1 N N N 1.558  1.075 12.023 -0.311 3.090  0.043  H12  AQN 26 
AQN H13  H13  H 0 1 N N N 3.646  1.217 10.707 -2.652 2.331  0.126  H13  AQN 27 
AQN HOS3 HOS3 H 0 0 N N N 5.639  0.188 8.500  -5.098 -0.780 1.644  HOS3 AQN 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 
AQN H1  C1   SING N N 1  
AQN C1  C14  DOUB Y N 2  
AQN C1  C2   SING Y N 3  
AQN C3  C2   SING N N 4  
AQN C2  C11  DOUB Y N 5  
AQN O3  C3   DOUB N N 6  
AQN C3  C4   SING N N 7  
AQN C5  C4   DOUB Y N 8  
AQN C4  C9   SING Y N 9  
AQN H5  C5   SING N N 10 
AQN C5  C6   SING Y N 11 
AQN H6  C6   SING N N 12 
AQN C6  C7   DOUB Y N 13 
AQN C7  H7   SING N N 14 
AQN C7  C8   SING Y N 15 
AQN C9  C8   DOUB Y N 16 
AQN C8  H8   SING N N 17 
AQN C9  C10  SING N N 18 
AQN C11 C10  SING N N 19 
AQN C10 O10  DOUB N N 20 
AQN C11 C12  SING Y N 21 
AQN C13 C12  DOUB Y N 22 
AQN C12 H12  SING N N 23 
AQN C14 C13  SING Y N 24 
AQN C13 H13  SING N N 25 
AQN S15 C14  SING N N 26 
AQN OS1 S15  DOUB N N 27 
AQN OS2 S15  DOUB N N 28 
AQN S15 OS3  SING N N 29 
AQN OS3 HOS3 SING N N 30 
# 
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 
AQN SMILES           ACDLabs              12.01 "O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3"                                                         
AQN InChI            InChI                1.03  "InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)" 
AQN InChIKey         InChI                1.03  MMNWSHJJPDXKCH-UHFFFAOYSA-N                                                                        
AQN SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1"                                                         
AQN SMILES           CACTVS               3.370 "O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1"                                                         
AQN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O"                                                         
AQN SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)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 
AQN "SYSTEMATIC NAME" ACDLabs              12.01 "9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" 
AQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "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 
AQN "Create component" 2011-10-20 RCSB 
# 
