data_ZO8 # _chem_comp.id ZO8 _chem_comp.name "thieno[2,3-c][2,7]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 ZO8 _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 4BI2 _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 ZO8 CAO CAO C 0 1 Y N N -0.721 42.143 17.031 0.859 0.424 -0.004 CAO ZO8 1 ZO8 CAN CAN C 0 1 Y N N -0.836 42.549 18.394 1.445 -0.866 -0.002 CAN ZO8 2 ZO8 CAH CAH C 0 1 Y N N -1.730 41.823 19.207 2.843 -0.964 0.001 CAH ZO8 3 ZO8 CAF CAF C 0 1 Y N N -2.346 40.446 17.497 3.046 1.346 0.003 CAF ZO8 4 ZO8 CAL CAL C 0 1 Y N N -1.519 41.051 16.604 1.694 1.544 -0.001 CAL ZO8 5 ZO8 CAC CAC C 0 1 Y N N 1.361 43.701 14.332 -2.735 1.422 -0.000 CAC ZO8 6 ZO8 CAG CAG C 0 1 Y N N 0.516 42.729 14.732 -1.434 1.659 -0.003 CAG ZO8 7 ZO8 CAM CAM C 0 1 Y N N 0.147 42.885 16.148 -0.607 0.525 -0.002 CAM ZO8 8 ZO8 CAJ CAJ C 0 1 Y N N 0.787 44.014 16.764 -1.327 -0.670 0.001 CAJ ZO8 9 ZO8 NAC NAC N 0 1 Y N N 0.694 44.397 18.043 -0.696 -1.852 0.002 NAC ZO8 10 ZO8 SAK SAK S 0 1 Y N N 1.758 44.822 15.579 -3.051 -0.304 0.003 SAK ZO8 11 ZO8 CAK CAK C 0 1 Y N N -0.087 43.673 18.821 0.602 -1.990 -0.005 CAK ZO8 12 ZO8 N N N 0 1 Y N N -2.468 40.800 18.784 3.572 0.130 0.004 N ZO8 13 ZO8 HAL HAL H 0 1 N N N -1.470 40.705 15.582 1.281 2.542 -0.002 HAL ZO8 14 ZO8 HAH HAH H 0 1 N N N -1.822 42.117 20.242 3.319 -1.934 0.003 HAH ZO8 15 ZO8 HAK HAK H 0 1 N N N -0.161 43.958 19.860 1.033 -2.981 -0.005 HAK ZO8 16 ZO8 HAF HAF H 0 1 N N N -2.948 39.621 17.144 3.703 2.203 0.005 HAF ZO8 17 ZO8 HAC HAC H 0 1 N N N 1.751 43.770 13.327 -3.498 2.186 -0.000 HAC ZO8 18 ZO8 HAG HAG H 0 1 N N N 0.156 41.936 14.094 -1.033 2.662 -0.005 HAG ZO8 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 ZO8 CAO CAN SING Y N 1 ZO8 CAO CAL SING Y N 2 ZO8 CAO CAM DOUB Y N 3 ZO8 CAN CAH SING Y N 4 ZO8 CAN CAK DOUB Y N 5 ZO8 CAH N DOUB Y N 6 ZO8 CAF CAL DOUB Y N 7 ZO8 CAF N SING Y N 8 ZO8 CAC CAG DOUB Y N 9 ZO8 CAC SAK SING Y N 10 ZO8 CAG CAM SING Y N 11 ZO8 CAM CAJ SING Y N 12 ZO8 CAJ NAC DOUB Y N 13 ZO8 CAJ SAK SING Y N 14 ZO8 NAC CAK SING Y N 15 ZO8 CAL HAL SING N N 16 ZO8 CAH HAH SING N N 17 ZO8 CAK HAK SING N N 18 ZO8 CAF HAF SING N N 19 ZO8 CAC HAC SING N N 20 ZO8 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 ZO8 SMILES ACDLabs 12.01 n2cc1cnccc1c3c2scc3 ZO8 InChI InChI 1.03 "InChI=1S/C10H6N2S/c1-3-11-5-7-6-12-10-9(8(1)7)2-4-13-10/h1-6H" ZO8 InChIKey InChI 1.03 QHMIKZNQCBVQNW-UHFFFAOYSA-N ZO8 SMILES_CANONICAL CACTVS 3.385 s1ccc2c1ncc3cnccc23 ZO8 SMILES CACTVS 3.385 s1ccc2c1ncc3cnccc23 ZO8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cncc2c1c3ccsc3nc2 ZO8 SMILES "OpenEye OEToolkits" 1.9.2 c1cncc2c1c3ccsc3nc2 # 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 ZO8 "SYSTEMATIC NAME" ACDLabs 12.01 "thieno[2,3-c][2,7]naphthyridine" ZO8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "thieno[2,3-c][2,7]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 ZO8 "Create component" 2013-04-09 EBI ZO8 "Initial release" 2013-05-22 RCSB ZO8 "Modify descriptor" 2014-09-05 RCSB #