data_5H6 # _chem_comp.id 5H6 _chem_comp.name "5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H4 Cl N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-09-30 _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 229.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5H6 _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 5DX7 _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 5H6 C10 C1 C 0 1 Y N N 31.519 76.826 60.424 -1.566 1.605 -0.006 C10 5H6 1 5H6 O01 O1 O 0 1 N N N 35.376 79.286 63.936 5.309 0.046 0.009 O01 5H6 2 5H6 C02 C2 C 0 1 N N N 35.717 77.962 63.923 4.158 -0.653 0.002 C02 5H6 3 5H6 O03 O2 O 0 1 N N N 36.895 77.669 63.630 4.185 -1.867 -0.004 O03 5H6 4 5H6 C04 C3 C 0 1 Y N N 34.511 77.169 63.647 2.858 0.059 -0.000 C04 5H6 5 5H6 C05 C4 C 0 1 Y N N 33.691 77.391 62.469 1.568 -0.528 -0.002 C05 5H6 6 5H6 C06 C5 C 0 1 Y N N 32.711 76.431 62.549 0.718 0.549 -0.003 C06 5H6 7 5H6 O07 O3 O 0 1 Y N N 32.933 75.674 63.733 1.499 1.646 -0.002 O07 5H6 8 5H6 N08 N1 N 0 1 Y N N 34.005 76.134 64.367 2.673 1.359 0.005 N08 5H6 9 5H6 C09 C6 C 0 1 Y N N 31.651 76.183 61.642 -0.751 0.513 -0.005 C09 5H6 10 5H6 C11 C7 C 0 1 Y N N 30.359 76.379 59.734 -2.911 1.312 -0.002 C11 5H6 11 5H6 C12 C8 C 0 1 Y N N 29.671 75.424 60.467 -3.210 0.007 0.002 C12 5H6 12 5H6 CL CL1 CL 0 0 N N N 28.262 74.685 59.967 -4.818 -0.648 0.007 CL 5H6 13 5H6 S14 S1 S 0 1 Y N N 30.412 75.096 61.937 -1.732 -0.947 -0.007 S14 5H6 14 5H6 H1 H1 H 0 1 N N N 32.206 77.569 60.047 -1.188 2.616 -0.005 H1 5H6 15 5H6 H2 H2 H 0 1 N N N 36.134 79.811 63.706 6.131 -0.462 0.009 H2 5H6 16 5H6 H3 H3 H 0 1 N N N 33.822 78.141 61.703 1.314 -1.577 -0.002 H3 5H6 17 5H6 H4 H4 H 0 1 N N N 30.053 76.738 58.762 -3.671 2.079 -0.002 H4 5H6 18 # 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 5H6 C11 C10 SING Y N 1 5H6 C11 C12 DOUB Y N 2 5H6 CL C12 SING N N 3 5H6 C10 C09 DOUB Y N 4 5H6 C12 S14 SING Y N 5 5H6 C09 S14 SING Y N 6 5H6 C09 C06 SING N N 7 5H6 C05 C06 DOUB Y N 8 5H6 C05 C04 SING Y N 9 5H6 C06 O07 SING Y N 10 5H6 O03 C02 DOUB N N 11 5H6 C04 C02 SING N N 12 5H6 C04 N08 DOUB Y N 13 5H6 O07 N08 SING Y N 14 5H6 C02 O01 SING N N 15 5H6 C10 H1 SING N N 16 5H6 O01 H2 SING N N 17 5H6 C05 H3 SING N N 18 5H6 C11 H4 SING N N 19 # 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 5H6 SMILES ACDLabs 12.01 "c2c(c1cc(C(O)=O)no1)sc(c2)Cl" 5H6 InChI InChI 1.03 "InChI=1S/C8H4ClNO3S/c9-7-2-1-6(14-7)5-3-4(8(11)12)10-13-5/h1-3H,(H,11,12)" 5H6 InChIKey InChI 1.03 JMQBVJRNJFBDFK-UHFFFAOYSA-N 5H6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(on1)c2sc(Cl)cc2" 5H6 SMILES CACTVS 3.385 "OC(=O)c1cc(on1)c2sc(Cl)cc2" 5H6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(sc1c2cc(no2)C(=O)O)Cl" 5H6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(sc1c2cc(no2)C(=O)O)Cl" # 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 5H6 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid" 5H6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(5-chloranylthiophen-2-yl)-1,2-oxazole-3-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 5H6 "Create component" 2015-09-24 RCSB 5H6 "Initial release" 2016-10-05 RCSB #