data_J1Z # _chem_comp.id J1Z _chem_comp.name "thieno[3,2-b]thiophene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 140.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1Z _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 3HUQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 J1Z CAA CAA C 0 1 Y N N 37.945 -27.455 -10.618 2.097 -0.999 -0.000 CAA J1Z 1 J1Z CAB CAB C 0 1 Y N N 37.548 -23.968 -13.619 -2.097 0.999 -0.001 CAB J1Z 2 J1Z CAC CAC C 0 1 Y N N 38.481 -27.294 -11.832 0.899 -1.553 -0.001 CAC J1Z 3 J1Z CAD CAD C 0 1 Y N N 37.014 -24.129 -12.406 -0.899 1.553 -0.000 CAD J1Z 4 J1Z SAE SAE S 0 1 Y N N 37.025 -26.074 -10.319 1.962 0.749 0.000 SAE J1Z 5 J1Z SAF SAF S 0 1 Y N N 38.476 -25.344 -13.918 -1.962 -0.749 0.000 SAF J1Z 6 J1Z CAG CAG C 0 1 Y N N 38.172 -26.148 -12.478 -0.192 -0.656 -0.000 CAG J1Z 7 J1Z CAH CAH C 0 1 Y N N 37.320 -25.278 -11.764 0.192 0.656 0.000 CAH J1Z 8 J1Z HAA HAA H 0 1 N N N 38.075 -28.301 -9.960 3.029 -1.545 0.004 HAA J1Z 9 J1Z HAB HAB H 0 1 N N N 37.412 -23.123 -14.278 -3.029 1.545 -0.000 HAB J1Z 10 J1Z HAC HAC H 0 1 N N N 39.126 -28.040 -12.273 0.761 -2.624 -0.001 HAC J1Z 11 J1Z HAD HAD H 0 1 N N N 36.373 -23.382 -11.962 -0.761 2.624 -0.000 HAD J1Z 12 # 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 J1Z CAA CAC DOUB Y N 1 J1Z CAA SAE SING Y N 2 J1Z CAB CAD DOUB Y N 3 J1Z CAB SAF SING Y N 4 J1Z CAC CAG SING Y N 5 J1Z CAD CAH SING Y N 6 J1Z SAE CAH SING Y N 7 J1Z SAF CAG SING Y N 8 J1Z CAG CAH DOUB Y N 9 J1Z CAA HAA SING N N 10 J1Z CAB HAB SING N N 11 J1Z CAC HAC SING N N 12 J1Z CAD HAD SING N N 13 # 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 J1Z SMILES_CANONICAL CACTVS 3.352 s1ccc2sccc12 J1Z SMILES CACTVS 3.352 s1ccc2sccc12 J1Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1csc2c1scc2 J1Z SMILES "OpenEye OEToolkits" 1.7.0 c1csc2c1scc2 J1Z InChI InChI 1.03 "InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H" J1Z InChIKey InChI 1.03 VJYJJHQEVLEOFL-UHFFFAOYSA-N # 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 J1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "thieno[3,2-b]thiophene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1Z "Create component" 2009-06-16 RCSB J1Z "Modify aromatic_flag" 2011-06-04 RCSB J1Z "Modify descriptor" 2011-06-04 RCSB #