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 #