data_ANQ # _chem_comp.id ANQ _chem_comp.name ACENAPHTHENEQUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-21 _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 182.175 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OAX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 ANQ O1 O1 O 0 1 N N N 37.511 51.837 75.668 -1.467 -0.001 -2.784 O1 ANQ 1 ANQ C1 C1 C 0 1 N N N 37.558 52.665 76.643 -0.743 -0.000 -1.820 C1 ANQ 2 ANQ C81 C81 C 0 1 Y N N 38.546 52.646 77.769 -1.155 0.005 -0.405 C81 ANQ 3 ANQ C8 C8 C 0 1 Y N N 39.663 51.808 78.103 -2.370 -0.001 0.278 C8 ANQ 4 ANQ C82 C82 C 0 1 Y N N 38.245 53.680 78.605 0.000 -0.000 0.345 C82 ANQ 5 ANQ C21 C21 C 0 1 Y N N 37.165 54.392 78.171 1.155 -0.000 -0.405 C21 ANQ 6 ANQ C2 C2 C 0 1 N N N 36.637 53.828 76.902 0.743 -0.000 -1.820 C2 ANQ 7 ANQ O2 O2 O 0 1 N N N 35.632 54.237 76.212 1.467 0.000 -2.784 O2 ANQ 8 ANQ C3 C3 C 0 1 Y N N 36.977 55.337 79.049 2.370 -0.000 0.278 C3 ANQ 9 ANQ C51 C51 C 0 1 Y N N 38.920 54.013 79.773 0.000 0.000 1.809 C51 ANQ 10 ANQ C6 C6 C 0 1 Y N N 40.007 53.201 80.110 -1.235 -0.000 2.451 C6 ANQ 11 ANQ C7 C7 C 0 1 Y N N 40.369 52.116 79.281 -2.397 -0.000 1.673 C7 ANQ 12 ANQ C5 C5 C 0 1 Y N N 38.423 55.195 80.571 1.235 -0.000 2.451 C5 ANQ 13 ANQ C4 C4 C 0 1 Y N N 37.347 55.867 80.101 2.397 -0.000 1.673 C4 ANQ 14 ANQ H8 H8 H 0 1 N N N 39.945 50.990 77.487 -3.297 -0.002 -0.275 H8 ANQ 15 ANQ H3 H3 H 0 1 N N N 36.118 55.975 78.781 3.297 -0.000 -0.275 H3 ANQ 16 ANQ H6 H6 H 0 1 N N N 40.562 53.401 80.992 -1.294 -0.000 3.530 H6 ANQ 17 ANQ H7 H7 H 0 1 N N N 41.199 51.514 79.555 -3.354 -0.000 2.172 H7 ANQ 18 ANQ H5 H5 H 0 1 N N N 38.853 55.574 81.513 1.294 -0.001 3.530 H5 ANQ 19 ANQ H4 H4 H 0 1 N N N 36.831 56.744 80.525 3.354 -0.000 2.172 H4 ANQ 20 # 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 ANQ O1 C1 DOUB N N 1 ANQ C1 C81 SING N N 2 ANQ C1 C2 SING N N 3 ANQ C81 C8 DOUB Y N 4 ANQ C81 C82 SING Y N 5 ANQ C8 C7 SING Y N 6 ANQ C8 H8 SING N N 7 ANQ C82 C21 SING Y N 8 ANQ C82 C51 DOUB Y N 9 ANQ C21 C2 SING N N 10 ANQ C21 C3 DOUB Y N 11 ANQ C2 O2 DOUB N N 12 ANQ C3 C4 SING Y N 13 ANQ C3 H3 SING N N 14 ANQ C51 C6 SING Y N 15 ANQ C51 C5 SING Y N 16 ANQ C6 C7 DOUB Y N 17 ANQ C6 H6 SING N N 18 ANQ C7 H7 SING N N 19 ANQ C5 C4 DOUB Y N 20 ANQ C5 H5 SING N N 21 ANQ C4 H4 SING N N 22 # 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 ANQ SMILES ACDLabs 10.04 "O=C3c2cccc1cccc(c12)C3=O" ANQ SMILES_CANONICAL CACTVS 3.341 "O=C1C(=O)c2cccc3cccc1c23" ANQ SMILES CACTVS 3.341 "O=C1C(=O)c2cccc3cccc1c23" ANQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cccc3c2c(c1)C(=O)C3=O" ANQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cccc3c2c(c1)C(=O)C3=O" ANQ InChI InChI 1.03 "InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" ANQ InChIKey InChI 1.03 AFPRJLBZLPBTPZ-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 ANQ "SYSTEMATIC NAME" ACDLabs 10.04 acenaphthylene-1,2-dione ANQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 acenaphthene-1,2-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANQ "Create component" 2003-01-21 EBI ANQ "Modify descriptor" 2011-06-04 RCSB #