data_EQL # _chem_comp.id EQL _chem_comp.name "1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-06-19 _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 285.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQL _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 6LRE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EQL C4 C1 C 0 1 Y N N 258.886 22.035 -18.672 -1.643 1.219 0.068 C4 EQL 1 EQL C14 C2 C 0 1 N N N 258.350 18.293 -15.266 2.644 -1.264 -0.068 C14 EQL 2 EQL C5 C3 C 0 1 Y N N 258.610 20.701 -18.311 -0.928 -0.000 0.002 C5 EQL 3 EQL C6 C4 C 0 1 Y N N 258.654 20.300 -16.943 0.480 -0.000 0.001 C6 EQL 4 EQL C11 C5 C 0 1 N N N 258.834 22.438 -20.087 -3.117 1.178 0.061 C11 EQL 5 EQL C7 C6 C 0 1 Y N N 258.291 19.767 -19.318 -1.643 -1.219 -0.064 C7 EQL 6 EQL C8 C7 C 0 1 Y N N 258.021 18.460 -18.994 -0.945 -2.415 -0.129 C8 EQL 7 EQL C9 C8 C 0 1 Y N N 258.063 18.041 -17.655 0.444 -2.419 -0.131 C9 EQL 8 EQL C10 C9 C 0 1 Y N N 258.359 18.923 -16.639 1.167 -1.235 -0.065 C10 EQL 9 EQL C12 C10 C 0 1 N N N 258.252 20.192 -20.727 -3.117 -1.178 -0.060 C12 EQL 10 EQL C13 C11 C 0 1 N N N 259.092 21.086 -14.472 2.644 1.264 0.068 C13 EQL 11 EQL N1 N1 N 0 1 N N N 258.519 21.502 -21.043 -3.766 0.000 -0.007 N1 EQL 12 EQL C3 C12 C 0 1 Y N N 259.199 22.965 -17.711 -0.945 2.414 0.132 C3 EQL 13 EQL C1 C13 C 0 1 Y N N 258.991 21.300 -15.963 1.166 1.235 0.067 C1 EQL 14 EQL C2 C14 C 0 1 Y N N 259.244 22.596 -16.358 0.444 2.419 0.130 C2 EQL 15 EQL O1 O1 O 0 1 N N N 259.064 23.586 -20.429 -3.750 2.214 0.118 O1 EQL 16 EQL O2 O2 O 0 1 N N N 257.988 19.405 -21.620 -3.750 -2.214 -0.116 O2 EQL 17 EQL O3 O3 O 0 1 N N N 259.966 20.301 -14.058 3.260 0.804 1.008 O3 EQL 18 EQL O4 O4 O 0 1 N N N 257.564 18.756 -14.420 3.309 -1.802 0.973 O4 EQL 19 EQL O5 O5 O 0 1 N N N 258.292 21.704 -13.747 3.307 1.801 -0.975 O5 EQL 20 EQL O6 O6 O 0 1 N N N 259.127 17.342 -15.068 3.259 -0.803 -1.009 O6 EQL 21 EQL H1 H1 H 0 1 N N N 257.776 17.752 -19.772 -1.485 -3.349 -0.179 H1 EQL 22 EQL H2 H2 H 0 1 N N N 257.859 17.007 -17.417 0.972 -3.360 -0.181 H2 EQL 23 EQL H3 H3 H 0 1 N N N 258.483 21.784 -22.002 -4.736 0.000 -0.006 H3 EQL 24 EQL H4 H4 H 0 1 N N N 259.411 23.984 -17.998 -1.485 3.349 0.182 H4 EQL 25 EQL H5 H5 H 0 1 N N N 259.481 23.341 -15.613 0.972 3.360 0.180 H5 EQL 26 EQL H6 H6 H 0 1 N N N 257.652 18.272 -13.607 4.275 -1.798 0.926 H6 EQL 27 EQL H7 H7 H 0 1 N N N 258.453 21.483 -12.837 4.273 1.798 -0.929 H7 EQL 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 EQL O2 C12 DOUB N N 1 EQL N1 C12 SING N N 2 EQL N1 C11 SING N N 3 EQL C12 C7 SING N N 4 EQL O1 C11 DOUB N N 5 EQL C11 C4 SING N N 6 EQL C7 C8 DOUB Y N 7 EQL C7 C5 SING Y N 8 EQL C8 C9 SING Y N 9 EQL C4 C5 DOUB Y N 10 EQL C4 C3 SING Y N 11 EQL C5 C6 SING Y N 12 EQL C3 C2 DOUB Y N 13 EQL C9 C10 DOUB Y N 14 EQL C6 C10 SING Y N 15 EQL C6 C1 DOUB Y N 16 EQL C10 C14 SING N N 17 EQL C2 C1 SING Y N 18 EQL C1 C13 SING N N 19 EQL C14 O6 DOUB N N 20 EQL C14 O4 SING N N 21 EQL C13 O3 DOUB N N 22 EQL C13 O5 SING N N 23 EQL C8 H1 SING N N 24 EQL C9 H2 SING N N 25 EQL N1 H3 SING N N 26 EQL C3 H4 SING N N 27 EQL C2 H5 SING N N 28 EQL O4 H6 SING N N 29 EQL O5 H7 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 EQL InChI InChI 1.03 "InChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17)" EQL InChIKey InChI 1.03 NFOKRVXFAWSKMU-UHFFFAOYSA-N EQL SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23" EQL SMILES CACTVS 3.385 "OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23" EQL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C(=O)O" EQL SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id EQL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic 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 EQL "Create component" 2020-01-21 PDBJ EQL "Initial release" 2020-06-24 RCSB ##