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 
# 
