data_Z0B # _chem_comp.id Z0B _chem_comp.name "thieno[2,3-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 Z0B _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 4BHZ _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 Z0B CAO CAO C 0 1 Y N N 0.894 -42.218 17.337 0.868 0.410 -0.004 CAO Z0B 1 Z0B CAN CAN C 0 1 Y N N 1.066 -42.560 18.716 1.443 -0.883 -0.003 CAN Z0B 2 Z0B CAH CAH C 0 1 Y N N 1.966 -41.803 19.497 2.843 -0.984 0.002 CAH Z0B 3 Z0B CAD CAD C 0 1 Y N N 2.648 -40.778 18.915 3.578 0.166 0.004 CAD Z0B 4 Z0B CAL CAL C 0 1 Y N N 1.673 -41.128 16.882 1.703 1.528 -0.001 CAL Z0B 5 Z0B CAC CAC C 0 1 Y N N -1.418 -43.790 14.851 -2.722 1.427 -0.001 CAC Z0B 6 Z0B CAG CAG C 0 1 Y N N -0.484 -42.862 15.149 -1.420 1.656 -0.003 CAG Z0B 7 Z0B CAM CAM C 0 1 Y N N -0.034 -42.979 16.539 -0.600 0.518 -0.002 CAM Z0B 8 Z0B CAJ CAJ C 0 1 Y N N -0.693 -44.046 17.256 -1.327 -0.673 0.001 CAJ Z0B 9 Z0B NAC NAC N 0 1 Y N N -0.535 -44.372 18.546 -0.703 -1.858 0.002 NAC Z0B 10 Z0B SAK SAK S 0 1 Y N N -1.805 -44.829 16.171 -3.048 -0.298 0.003 SAK Z0B 11 Z0B CAK CAK C 0 1 Y N N 0.316 -43.645 19.239 0.595 -2.003 -0.006 CAK Z0B 12 Z0B N N N 0 1 Y N N 2.526 -40.430 17.628 3.009 1.362 0.003 N Z0B 13 Z0B HAL HAL H 0 1 N N N 1.567 -40.839 15.847 1.281 2.522 -0.002 HAL Z0B 14 Z0B HAH HAH H 0 1 N N N 2.112 -42.034 20.542 3.328 -1.949 0.003 HAH Z0B 15 Z0B HAK HAK H 0 1 N N N 0.453 -43.892 20.281 1.021 -2.995 -0.005 HAK Z0B 16 Z0B HAD HAD H 0 1 N N N 3.330 -40.210 19.530 4.656 0.099 0.008 HAD Z0B 17 Z0B HAC HAC H 0 1 N N N -1.879 -43.874 13.878 -3.481 2.195 -0.000 HAC Z0B 18 Z0B HAG HAG H 0 1 N N N -0.115 -42.126 14.451 -1.013 2.657 -0.005 HAG Z0B 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 Z0B CAO CAN SING Y N 1 Z0B CAO CAL SING Y N 2 Z0B CAO CAM DOUB Y N 3 Z0B CAN CAH SING Y N 4 Z0B CAN CAK DOUB Y N 5 Z0B CAH CAD DOUB Y N 6 Z0B CAD N SING Y N 7 Z0B CAL N DOUB Y N 8 Z0B CAC CAG DOUB Y N 9 Z0B CAC SAK SING Y N 10 Z0B CAG CAM SING Y N 11 Z0B CAM CAJ SING Y N 12 Z0B CAJ NAC DOUB Y N 13 Z0B CAJ SAK SING Y N 14 Z0B NAC CAK SING Y N 15 Z0B CAL HAL SING N N 16 Z0B CAH HAH SING N N 17 Z0B CAK HAK SING N N 18 Z0B CAD HAD SING N N 19 Z0B CAC HAC SING N N 20 Z0B CAG HAG 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 Z0B SMILES ACDLabs 12.01 n2cc1ccncc1c3c2scc3 Z0B InChI InChI 1.03 "InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H" Z0B InChIKey InChI 1.03 VATAXIZKQYLONB-UHFFFAOYSA-N Z0B SMILES_CANONICAL CACTVS 3.385 s1ccc2c1ncc3ccncc23 Z0B SMILES CACTVS 3.385 s1ccc2c1ncc3ccncc23 Z0B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cncc2c1cnc3c2ccs3 Z0B SMILES "OpenEye OEToolkits" 1.9.2 c1cncc2c1cnc3c2ccs3 # 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 Z0B "SYSTEMATIC NAME" ACDLabs 12.01 "thieno[2,3-c][2,6]naphthyridine" Z0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "thieno[2,3-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 Z0B "Create component" 2013-04-09 EBI Z0B "Initial release" 2013-05-22 RCSB Z0B "Modify descriptor" 2014-09-05 RCSB #