data_F07 # _chem_comp.id F07 _chem_comp.name "THIENO[3,2-C][1,6]NAPHTHYRIDINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-18 _chem_comp.pdbx_modified_date 2013-03-01 _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 186.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F07 _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 2Y5X _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 F07 C1 C1 C 0 1 Y N N 43.073 -3.354 16.187 -2.844 0.781 0.000 C1 F07 1 F07 C2 C2 C 0 1 Y N N 42.014 -2.788 15.502 -3.407 -0.461 -0.000 C2 F07 2 F07 N3 N3 N 0 1 Y N N 40.981 -2.130 16.034 -2.671 -1.563 -0.000 N3 F07 3 F07 C4 C4 C 0 1 Y N N 41.023 -2.041 17.363 -1.356 -1.535 -0.000 C4 F07 4 F07 C5 C5 C 0 1 Y N N 42.051 -2.585 18.101 -0.686 -0.307 0.000 C5 F07 5 F07 C6 C6 C 0 1 Y N N 43.119 -3.258 17.559 -1.443 0.889 0.000 C6 F07 6 F07 N7 N7 N 0 1 Y N N 44.106 -3.773 18.302 -0.826 2.075 0.000 N7 F07 7 F07 C8 C8 C 0 1 Y N N 44.058 -3.634 19.632 0.475 2.179 0.000 C8 F07 8 F07 C9 C9 C 0 1 Y N N 43.018 -2.973 20.258 1.320 1.039 -0.000 C9 F07 9 F07 C10 C10 C 0 1 Y N N 42.013 -2.448 19.463 0.730 -0.225 0.000 C10 F07 10 F07 S11 S11 S 0 1 Y N N 40.801 -1.658 20.391 1.975 -1.464 0.000 S11 F07 11 F07 C12 C12 C 0 1 Y N N 41.616 -2.005 21.864 3.257 -0.269 -0.000 C12 F07 12 F07 C13 C13 C 0 1 Y N N 42.775 -2.707 21.632 2.769 0.957 -0.001 C13 F07 13 F07 H1 H1 H 0 1 N N N 43.857 -3.867 15.650 -3.464 1.665 -0.004 H1 F07 14 F07 H2 H2 H 0 1 N N N 42.023 -2.888 14.427 -4.483 -0.550 -0.000 H2 F07 15 F07 H4 H4 H 0 1 N N N 40.226 -1.526 17.878 -0.795 -2.457 0.000 H4 F07 16 F07 H8 H8 H 0 1 N N N 44.854 -4.050 20.233 0.922 3.162 0.000 H8 F07 17 F07 H13 H13 H 0 1 N N N 43.439 -3.027 22.421 3.400 1.834 -0.001 H13 F07 18 F07 H12 H12 H 0 1 N N N 41.264 -1.711 22.842 4.311 -0.505 0.000 H12 F07 19 # 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 F07 C1 C2 SING Y N 1 F07 C1 C6 DOUB Y N 2 F07 C2 N3 DOUB Y N 3 F07 N3 C4 SING Y N 4 F07 C4 C5 DOUB Y N 5 F07 C5 C6 SING Y N 6 F07 C5 C10 SING Y N 7 F07 C6 N7 SING Y N 8 F07 N7 C8 DOUB Y N 9 F07 C8 C9 SING Y N 10 F07 C9 C10 DOUB Y N 11 F07 C9 C13 SING Y N 12 F07 C10 S11 SING Y N 13 F07 S11 C12 SING Y N 14 F07 C12 C13 DOUB Y N 15 F07 C1 H1 SING N N 16 F07 C2 H2 SING N N 17 F07 C4 H4 SING N N 18 F07 C8 H8 SING N N 19 F07 C13 H13 SING N N 20 F07 C12 H12 SING N N 21 # 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 F07 SMILES_CANONICAL CACTVS 3.352 s1ccc2cnc3ccncc3c12 F07 SMILES CACTVS 3.352 s1ccc2cnc3ccncc3c12 F07 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1cncc2c1ncc3c2scc3 F07 SMILES "OpenEye OEToolkits" 1.6.1 c1cncc2c1ncc3c2scc3 F07 InChI InChI 1.03 "InChI=1S/C10H6N2S/c1-3-11-6-8-9(1)12-5-7-2-4-13-10(7)8/h1-6H" F07 InChIKey InChI 1.03 GLMNZDZLAAHQOL-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F07 "Create component" 2011-01-18 EBI F07 "Modify aromatic_flag" 2011-06-04 RCSB F07 "Modify descriptor" 2011-06-04 RCSB F07 "Initial release" 2013-03-06 RCSB #