data_6N6 # _chem_comp.id 6N6 _chem_comp.name "5-(2-thienyl)-1,3,4-thiadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2015-05-08 _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 183.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6N6 _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 5AKG _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 6N6 C1 C1 C 0 1 Y N N 12.630 12.839 26.981 3.299 -1.072 0.001 C1 6N6 1 6N6 C2 C2 C 0 1 Y N N 13.613 11.968 26.541 1.952 -1.371 0.001 C2 6N6 2 6N6 C3 C3 C 0 1 Y N N 13.230 11.052 25.613 1.137 -0.294 -0.000 C3 6N6 3 6N6 S4 S4 S 0 1 Y N N 11.587 11.332 25.296 2.106 1.174 -0.002 S4 6N6 4 6N6 C5 C5 C 0 1 Y N N 11.477 12.603 26.377 3.590 0.232 -0.001 C5 6N6 5 6N6 C6 C6 C 0 1 Y N N 13.988 10.020 24.938 -0.334 -0.342 -0.001 C6 6N6 6 6N6 N7 N7 N 0 1 Y N N 13.630 9.384 23.856 -1.068 -1.421 0.001 N7 6N6 7 6N6 N8 N8 N 0 1 Y N N 14.540 8.511 23.465 -2.321 -1.276 -0.000 N8 6N6 8 6N6 C9 C9 C 0 1 Y N N 15.591 8.453 24.205 -2.791 -0.061 -0.002 C9 6N6 9 6N6 S10 S10 S 0 1 Y N N 15.527 9.538 25.520 -1.419 1.050 0.004 S10 6N6 10 6N6 N11 N11 N 0 1 N N N 16.627 7.638 23.978 -4.130 0.296 -0.003 N11 6N6 11 6N6 H1 H1 H 0 1 N N N 12.785 13.610 27.721 4.062 -1.837 0.006 H1 6N6 12 6N6 H2 H2 H 0 1 N N N 14.626 12.014 26.914 1.580 -2.384 0.002 H2 6N6 13 6N6 H5 H5 H 0 1 N N N 10.573 13.164 26.560 4.588 0.645 -0.001 H5 6N6 14 6N6 HN11 HN11 H 0 0 N N N 16.451 7.095 23.157 -4.815 -0.391 -0.002 HN11 6N6 15 6N6 HN1A HN1A H 0 0 N N N 17.456 8.182 23.847 -4.383 1.233 -0.005 HN1A 6N6 16 # 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 6N6 C1 C2 SING Y N 1 6N6 C1 C5 DOUB Y N 2 6N6 C2 C3 DOUB Y N 3 6N6 C3 S4 SING Y N 4 6N6 C3 C6 SING N N 5 6N6 S4 C5 SING Y N 6 6N6 C6 N7 DOUB Y N 7 6N6 C6 S10 SING Y N 8 6N6 N7 N8 SING Y N 9 6N6 N8 C9 DOUB Y N 10 6N6 C9 S10 SING Y N 11 6N6 C9 N11 SING N N 12 6N6 C1 H1 SING N N 13 6N6 C2 H2 SING N N 14 6N6 C5 H5 SING N N 15 6N6 N11 HN11 SING N N 16 6N6 N11 HN1A SING N N 17 # 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 6N6 InChI InChI 1.03 "InChI=1S/C6H5N3S2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)" 6N6 InChIKey InChI 1.03 DADKTCVAPDOGJQ-UHFFFAOYSA-N 6N6 SMILES_CANONICAL CACTVS 3.385 "Nc1sc(nn1)c2sccc2" 6N6 SMILES CACTVS 3.385 "Nc1sc(nn1)c2sccc2" 6N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)c2nnc(s2)N" 6N6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(sc1)c2nnc(s2)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 6N6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-thiophen-2-yl-1,3,4-thiadiazol-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6N6 "Create component" 2015-03-04 EBI 6N6 "Initial release" 2015-05-13 RCSB #