data_ZO6 # _chem_comp.id ZO6 _chem_comp.name "thieno[3,2-c][2,6]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 2013-04-09 _chem_comp.pdbx_modified_date 2014-09-05 _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 ZO6 _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 4BI1 _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 ZO6 C9 C9 C 0 1 Y N N 1.550 45.151 16.899 -2.762 0.947 0.001 C9 ZO6 1 ZO6 C8 C8 C 0 1 Y N N 1.653 44.727 15.621 -3.245 -0.282 0.000 C8 ZO6 2 ZO6 S S S 0 1 Y N N 0.695 43.334 15.272 -1.957 -1.471 -0.000 S ZO6 3 ZO6 C7 C7 C 0 1 Y N N 0.090 43.287 16.895 -0.718 -0.223 -0.000 C7 ZO6 4 ZO6 C C C 0 1 Y N N -0.820 42.401 17.554 0.695 -0.313 -0.000 C ZO6 5 ZO6 C6 C6 C 0 1 Y N N 0.650 44.328 17.695 -1.312 1.036 0.000 C6 ZO6 6 ZO6 N1 N1 N 0 1 Y N N 0.414 44.506 19.019 -0.538 2.147 -0.000 N1 ZO6 7 ZO6 C5 C5 C 0 1 Y N N -0.407 43.660 19.603 0.765 2.115 -0.001 C5 ZO6 8 ZO6 C4 C4 C 0 1 Y N N -1.069 42.597 18.947 1.449 0.888 0.000 C4 ZO6 9 ZO6 C3 C3 C 0 1 Y N N -1.996 41.754 19.601 2.849 0.794 0.001 C3 ZO6 10 ZO6 C2 C2 C 0 1 Y N N -2.629 40.787 18.885 3.418 -0.446 0.000 C2 ZO6 11 ZO6 N N N 0 1 Y N N -2.425 40.563 17.582 2.689 -1.552 -0.000 N ZO6 12 ZO6 C1 C1 C 0 1 Y N N -1.546 41.345 16.955 1.374 -1.537 0.000 C1 ZO6 13 ZO6 H9 H9 H 0 1 N N N 2.078 46.008 17.289 -3.397 1.820 -0.003 H9 ZO6 14 ZO6 H8 H8 H 0 1 N N N 2.277 45.214 14.886 -4.298 -0.523 0.001 H8 ZO6 15 ZO6 H1 H1 H 0 1 N N N -1.374 41.157 15.905 0.821 -2.464 -0.001 H1 ZO6 16 ZO6 H5 H5 H 0 1 N N N -0.588 43.787 20.660 1.323 3.040 -0.001 H5 ZO6 17 ZO6 H3 H3 H 0 1 N N N -2.199 41.876 20.655 3.462 1.683 0.001 H3 ZO6 18 ZO6 H2 H2 H 0 1 N N N -3.341 40.160 19.401 4.495 -0.529 -0.000 H2 ZO6 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 ZO6 C9 C8 DOUB Y N 1 ZO6 C9 C6 SING Y N 2 ZO6 C8 S SING Y N 3 ZO6 S C7 SING Y N 4 ZO6 C7 C DOUB Y N 5 ZO6 C7 C6 SING Y N 6 ZO6 C C4 SING Y N 7 ZO6 C C1 SING Y N 8 ZO6 C6 N1 DOUB Y N 9 ZO6 N1 C5 SING Y N 10 ZO6 C5 C4 DOUB Y N 11 ZO6 C4 C3 SING Y N 12 ZO6 C3 C2 DOUB Y N 13 ZO6 C2 N SING Y N 14 ZO6 N C1 DOUB Y N 15 ZO6 C9 H9 SING N N 16 ZO6 C8 H8 SING N N 17 ZO6 C1 H1 SING N N 18 ZO6 C5 H5 SING N N 19 ZO6 C3 H3 SING N N 20 ZO6 C2 H2 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 ZO6 SMILES ACDLabs 12.01 n2cc1ccncc1c3sccc23 ZO6 InChI InChI 1.03 "InChI=1S/C10H6N2S/c1-3-11-6-8-7(1)5-12-9-2-4-13-10(8)9/h1-6H" ZO6 InChIKey InChI 1.03 NKBQKUDYRMOAKU-UHFFFAOYSA-N ZO6 SMILES_CANONICAL CACTVS 3.385 s1ccc2ncc3ccncc3c12 ZO6 SMILES CACTVS 3.385 s1ccc2ncc3ccncc3c12 ZO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cncc2c1cnc3c2scc3 ZO6 SMILES "OpenEye OEToolkits" 1.9.2 c1cncc2c1cnc3c2scc3 # 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 ZO6 "SYSTEMATIC NAME" ACDLabs 12.01 "thieno[3,2-c][2,6]naphthyridine" ZO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "thieno[3,2-c][2,6]naphthyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZO6 "Create component" 2013-04-09 EBI ZO6 "Initial release" 2013-05-22 RCSB ZO6 "Modify descriptor" 2014-09-05 RCSB #