data_AQC # _chem_comp.id AQC _chem_comp.name 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 251.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQC _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 2KK5 _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 AQC C4A C4A C 0 1 Y N N 3.078 4.876 -5.634 0.171 -1.028 -0.103 C4A AQC 1 AQC C1A C1A C 0 1 Y N N 4.125 4.796 -4.689 0.415 0.359 -0.137 C1A AQC 2 AQC C9 C9 C 0 1 N N N 4.142 5.677 -3.479 -0.721 1.299 -0.258 C9 AQC 3 AQC C8A C8A C 0 1 Y N N 3.007 6.638 -3.317 -2.097 0.803 -0.035 C8A AQC 4 AQC C5A C5A C 0 1 Y N N 1.964 6.710 -4.265 -2.341 -0.583 -0.002 C5A AQC 5 AQC C10 C10 C 0 1 N N N 1.948 5.836 -5.470 -1.220 -1.529 -0.190 C10 AQC 6 AQC C4 C4 C 0 1 Y N N 3.092 4.038 -6.752 1.234 -1.916 0.018 C4 AQC 7 AQC C3 C3 C 0 1 Y N N 4.132 3.128 -6.932 2.530 -1.439 0.099 C3 AQC 8 AQC C2 C2 C 0 1 Y N N 5.181 3.042 -5.993 2.778 -0.067 0.060 C2 AQC 9 AQC C1 C1 C 0 1 Y N N 5.163 3.882 -4.879 1.717 0.835 -0.056 C1 AQC 10 AQC C8 C8 C 0 1 Y N N 2.980 7.480 -2.200 -3.150 1.694 0.144 C8 AQC 11 AQC C5 C5 C 0 1 Y N N 0.920 7.621 -4.075 -3.635 -1.050 0.207 C5 AQC 12 AQC C7 C7 C 0 1 Y N N 1.932 8.381 -2.026 -4.431 1.212 0.352 C7 AQC 13 AQC C6 C6 C 0 1 Y N N 0.902 8.449 -2.964 -4.672 -0.150 0.383 C6 AQC 14 AQC C1L C1L C 0 1 N N N 6.349 2.092 -6.096 4.167 0.435 0.147 C1L AQC 15 AQC "N2'" "N2'" N 0 1 N N N 6.390 1.261 -7.172 5.191 -0.433 0.264 "N2'" AQC 16 AQC O9 O9 O 0 1 N N N 5.043 5.613 -2.660 -0.526 2.465 -0.538 O9 AQC 17 AQC O10 O10 O 0 1 N N N 1.053 5.897 -6.290 -1.438 -2.703 -0.413 O10 AQC 18 AQC O1L O1L O 0 1 N N N 7.221 2.072 -5.244 4.385 1.630 0.113 O1L AQC 19 AQC H4 H4 H 0 1 N N N 2.295 4.096 -7.478 1.048 -2.980 0.050 H4 AQC 20 AQC H3 H3 H 0 1 N N N 4.135 2.483 -7.798 3.353 -2.131 0.193 H3 AQC 21 AQC H1 H1 H 0 1 N N N 5.962 3.824 -4.155 1.910 1.897 -0.087 H1 AQC 22 AQC H8 H8 H 0 1 N N N 3.774 7.431 -1.470 -2.969 2.758 0.121 H8 AQC 23 AQC H5 H5 H 0 1 N N N 0.122 7.680 -4.800 -3.829 -2.112 0.232 H5 AQC 24 AQC H7 H7 H 0 1 N N N 1.917 9.029 -1.162 -5.249 1.904 0.490 H7 AQC 25 AQC H6 H6 H 0 1 N N N 0.090 9.147 -2.824 -5.676 -0.513 0.545 H6 AQC 26 AQC "HN2'" "HN2'" H 0 0 N N N 7.216 0.703 -7.092 6.102 -0.105 0.321 "HN2'" AQC 27 AQC HN2A HN2A H 0 0 N N N 5.716 1.216 -7.910 5.017 -1.387 0.291 HN2A AQC 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 AQC C4 C4A DOUB Y N 1 AQC C4A C10 SING N N 2 AQC C4A C1A SING Y N 3 AQC C1 C1A DOUB Y N 4 AQC C1A C9 SING N N 5 AQC C9 C8A SING N N 6 AQC C9 O9 DOUB N N 7 AQC C5A C8A DOUB Y N 8 AQC C8A C8 SING Y N 9 AQC C10 C5A SING N N 10 AQC C5A C5 SING Y N 11 AQC O10 C10 DOUB N N 12 AQC H4 C4 SING N N 13 AQC C3 C4 SING Y N 14 AQC H3 C3 SING N N 15 AQC C3 C2 DOUB Y N 16 AQC C1L C2 SING N N 17 AQC C2 C1 SING Y N 18 AQC C1 H1 SING N N 19 AQC C8 C7 DOUB Y N 20 AQC C8 H8 SING N N 21 AQC H5 C5 SING N N 22 AQC C5 C6 DOUB Y N 23 AQC C6 C7 SING Y N 24 AQC C7 H7 SING N N 25 AQC C6 H6 SING N N 26 AQC "N2'" C1L SING N N 27 AQC C1L O1L DOUB N N 28 AQC "HN2'" "N2'" SING N N 29 AQC "N2'" HN2A 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 AQC SMILES ACDLabs 10.04 "O=C(N)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3" AQC SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1" AQC SMILES CACTVS 3.341 "NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1" AQC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N" AQC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N" AQC InChI InChI 1.03 "InChI=1S/C15H9NO3/c16-15(19)8-5-6-11-12(7-8)14(18)10-4-2-1-3-9(10)13(11)17/h1-7H,(H2,16,19)" AQC InChIKey InChI 1.03 RMBCGKBEXUZXEN-UHFFFAOYSA-N # 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 AQC "SYSTEMATIC NAME" ACDLabs 10.04 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide AQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9,10-dioxoanthracene-2-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQC "Create component" 2009-06-16 RCSB AQC "Modify aromatic_flag" 2011-06-04 RCSB AQC "Modify descriptor" 2011-06-04 RCSB #