data_HO6 # _chem_comp.id HO6 _chem_comp.name "5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-22 _chem_comp.pdbx_modified_date 2021-03-13 _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 252.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HO6 _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 3SGZ _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 HO6 C1 C1 C 0 1 Y N N 18.574 -61.393 -99.138 4.083 0.039 0.074 C1 HO6 1 HO6 N1 N1 N 0 1 Y N N 22.986 -57.611 -103.481 -2.781 1.607 0.025 N1 HO6 2 HO6 O1 O1 O 0 1 N N N 25.397 -57.080 -102.426 -3.014 -1.920 0.047 O1 HO6 3 HO6 S1 S1 S 0 1 N N N 22.262 -58.707 -99.706 -0.199 -1.425 -0.105 S1 HO6 4 HO6 C2 C2 C 0 1 Y N N 19.864 -61.950 -99.044 3.365 -0.140 1.243 C2 HO6 5 HO6 N2 N2 N 0 1 Y N N 21.714 -58.022 -103.773 -1.869 2.502 -0.026 N2 HO6 6 HO6 O2 O2 O 0 1 N N N 24.687 -57.411 -100.388 -4.716 -0.494 0.133 O2 HO6 7 HO6 S2 S2 S 0 1 Y N N 20.837 -58.515 -102.410 -0.375 1.700 -0.103 S2 HO6 8 HO6 C3 C3 C 0 1 Y N N 20.986 -61.112 -99.226 2.060 -0.586 1.192 C3 HO6 9 HO6 C4 C4 C 0 1 Y N N 20.826 -59.743 -99.498 1.467 -0.855 -0.035 C4 HO6 10 HO6 C5 C5 C 0 1 Y N N 19.523 -59.194 -99.582 2.191 -0.674 -1.208 C5 HO6 11 HO6 C6 C6 C 0 1 Y N N 18.385 -60.021 -99.404 3.494 -0.223 -1.149 C6 HO6 12 HO6 C7 C7 C 0 1 Y N N 22.101 -58.011 -101.404 -1.052 0.116 -0.064 C7 HO6 13 HO6 C8 C8 C 0 1 Y N N 23.197 -57.683 -102.073 -2.425 0.330 0.009 C8 HO6 14 HO6 C9 C9 C 0 1 N N N 24.506 -57.371 -101.607 -3.397 -0.766 0.064 C9 HO6 15 HO6 CL CL C 0 1 N N N 17.193 -62.351 -98.940 5.508 0.527 0.134 CL HO6 16 HO6 H2 H2 H 0 1 N N N 19.993 -63.002 -98.836 3.827 0.070 2.197 H2 HO6 17 HO6 HO2 HO2 H 0 1 N N N 25.590 -57.189 -100.194 -5.319 -1.249 0.167 HO2 HO6 18 HO6 H3 H3 H 0 1 N N N 21.980 -61.529 -99.155 1.500 -0.726 2.105 H3 HO6 19 HO6 H5 H5 H 0 1 N N N 19.396 -58.140 -99.783 1.733 -0.883 -2.163 H5 HO6 20 HO6 H6 H6 H 0 1 N N N 17.390 -59.607 -99.471 4.057 -0.082 -2.060 H6 HO6 21 HO6 HL HL H 0 1 N N N 16.884 -62.756 -99.915 6.181 -0.327 0.202 HL HO6 22 HO6 HLA HLA H 0 1 N N N 17.418 -63.180 -98.253 5.734 1.097 -0.767 HLA HO6 23 HO6 HLB HLB H 0 1 N N N 16.379 -61.739 -98.523 5.637 1.163 1.010 HLB HO6 24 # # 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 HO6 C6 C1 DOUB Y N 1 HO6 C1 C2 SING Y N 2 HO6 C1 CL SING N N 3 HO6 N2 N1 DOUB Y N 4 HO6 N1 C8 SING Y N 5 HO6 O1 C9 DOUB N N 6 HO6 C7 S1 SING N N 7 HO6 S1 C4 SING N N 8 HO6 C3 C2 DOUB Y N 9 HO6 C2 H2 SING N N 10 HO6 N2 S2 SING Y N 11 HO6 C9 O2 SING N N 12 HO6 O2 HO2 SING N N 13 HO6 S2 C7 SING Y N 14 HO6 C4 C3 SING Y N 15 HO6 C3 H3 SING N N 16 HO6 C5 C4 DOUB Y N 17 HO6 C5 C6 SING Y N 18 HO6 C5 H5 SING N N 19 HO6 C6 H6 SING N N 20 HO6 C8 C7 DOUB Y N 21 HO6 C8 C9 SING N N 22 HO6 CL HL SING N N 23 HO6 CL HLA SING N N 24 HO6 CL HLB SING N N 25 # # 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 HO6 SMILES ACDLabs 12.01 "O=C(O)c2nnsc2Sc1ccc(cc1)C" HO6 InChI InChI 1.03 "InChI=1S/C10H8N2O2S2/c1-6-2-4-7(5-3-6)15-10-8(9(13)14)11-12-16-10/h2-5H,1H3,(H,13,14)" HO6 InChIKey InChI 1.03 PNOGJHWZHLJICV-UHFFFAOYSA-N HO6 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(Sc2snnc2C(O)=O)cc1" HO6 SMILES CACTVS 3.370 "Cc1ccc(Sc2snnc2C(O)=O)cc1" HO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)Sc2c(nns2)C(=O)O" HO6 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccc(cc1)Sc2c(nns2)C(=O)O" # # 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 HO6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid" HO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-(4-methylphenyl)sulfanyl-1,2,3-thiadiazole-4-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HO6 "Create component" 2011-06-22 RCSB HO6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HO6 _pdbx_chem_comp_synonyms.name "4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##