data_C7C # _chem_comp.id C7C _chem_comp.name "5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H4 Cl N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2008-10-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 271.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7C _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 2W0U _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 C7C CL CL CL 0 0 N N N -40.957 26.800 25.280 -40.957 26.800 25.280 CL C7C 1 C7C C1 C1 C 0 1 Y N N -42.508 26.074 25.822 -42.508 26.074 25.822 C1 C7C 2 C7C C2 C2 C 0 1 Y N N -43.719 26.634 25.411 -43.719 26.634 25.411 C2 C7C 3 C7C C3 C3 C 0 1 Y N N -44.927 26.078 25.828 -44.927 26.078 25.828 C3 C7C 4 C7C C6 C6 C 0 1 Y N N -42.496 24.952 26.648 -42.496 24.952 26.648 C6 C7C 5 C7C C5 C5 C 0 1 Y N N -43.705 24.395 27.061 -43.705 24.395 27.061 C5 C7C 6 C7C C4 C4 C 0 1 Y N N -44.919 24.956 26.654 -44.919 24.956 26.654 C4 C7C 7 C7C S8 S8 S 0 1 N N N -46.386 24.280 27.153 -46.386 24.280 27.153 S8 C7C 8 C7C C9 C9 C 0 1 Y N N -46.275 23.772 28.836 -46.275 23.772 28.836 C9 C7C 9 C7C C13 C13 C 0 1 Y N N -47.606 23.447 29.423 -47.606 23.447 29.423 C13 C7C 10 C7C C14 C14 C 0 1 N N N -48.691 22.720 28.763 -48.691 22.720 28.763 C14 C7C 11 C7C O15 O15 O -1 1 N N N -48.874 22.848 27.530 -48.874 22.848 27.530 O15 C7C 12 C7C O16 O16 O 0 1 N N N -49.419 21.975 29.456 -49.419 21.975 29.456 O16 C7C 13 C7C S10 S10 S 0 1 Y N N -45.687 25.064 29.884 -45.687 25.064 29.884 S10 C7C 14 C7C N11 N11 N 0 1 Y N N -46.761 24.554 30.992 -46.761 24.554 30.992 N11 C7C 15 C7C N12 N12 N 0 1 Y N N -47.711 23.864 30.601 -47.711 23.864 30.601 N12 C7C 16 C7C H2 H2 H 0 1 N N N -43.720 27.501 24.767 -43.720 27.501 24.767 H2 C7C 17 C7C H6 H6 H 0 1 N N N -41.559 24.518 26.965 -41.559 24.518 26.965 H6 C7C 18 C7C H3 H3 H 0 1 N N N -45.863 26.514 25.513 -45.863 26.514 25.513 H3 C7C 19 C7C H5 H5 H 0 1 N N N -43.704 23.524 27.700 -43.704 23.524 27.700 H5 C7C 20 # 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 C7C CL C1 SING N N 1 C7C C1 C2 SING Y N 2 C7C C1 C6 DOUB Y N 3 C7C C2 C3 DOUB Y N 4 C7C C3 C4 SING Y N 5 C7C C6 C5 SING Y N 6 C7C C5 C4 DOUB Y N 7 C7C C4 S8 SING N N 8 C7C S8 C9 SING N N 9 C7C C9 C13 DOUB Y N 10 C7C C9 S10 SING Y N 11 C7C C13 C14 SING N N 12 C7C C13 N12 SING Y N 13 C7C C14 O15 SING N N 14 C7C C14 O16 DOUB N N 15 C7C S10 N11 SING Y N 16 C7C N11 N12 DOUB Y N 17 C7C C2 H2 SING N N 18 C7C C6 H6 SING N N 19 C7C C3 H3 SING N N 20 C7C C5 H5 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 C7C SMILES ACDLabs 10.04 "O=C([O-])c2nnsc2Sc1ccc(Cl)cc1" C7C SMILES_CANONICAL CACTVS 3.341 "[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2" C7C SMILES CACTVS 3.341 "[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2" C7C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl" C7C SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl" C7C InChI InChI 1.03 "InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)/p-1" C7C InChIKey InChI 1.03 NDYKFFAREALEPX-UHFFFAOYSA-M # 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 C7C "SYSTEMATIC NAME" ACDLabs 10.04 "5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate" C7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(4-chlorophenyl)sulfanyl-1,2,3-thiadiazole-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7C "Create component" 2008-10-10 EBI C7C "Modify aromatic_flag" 2011-06-04 RCSB C7C "Modify descriptor" 2011-06-04 RCSB #