data_JLG # _chem_comp.id JLG _chem_comp.name "2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 211.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JLG _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 5QEM _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 JLG C10 C1 C 0 1 Y N N -66.142 22.654 -13.259 2.658 1.028 -0.005 C10 JLG 1 JLG O01 O1 O 0 1 N N N -68.609 19.372 -8.800 -4.283 -0.251 0.001 O01 JLG 2 JLG C02 C2 C 0 1 N N N -68.185 20.487 -8.745 -3.180 -0.761 -0.002 C02 JLG 3 JLG O03 O2 O 0 1 N N N -68.701 21.465 -8.238 -3.058 -2.103 -0.006 O03 JLG 4 JLG C04 C3 C 0 1 Y N N -66.792 20.746 -9.390 -1.977 0.087 -0.001 C04 JLG 5 JLG C05 C4 C 0 1 Y N N -65.628 20.541 -8.818 -2.043 1.438 0.003 C05 JLG 6 JLG S06 S1 S 0 1 Y N N -64.402 21.057 -9.895 -0.456 2.076 0.003 S06 JLG 7 JLG C07 C5 C 0 1 Y N N -65.528 21.500 -11.168 0.218 0.451 -0.002 C07 JLG 8 JLG N08 N1 N 0 1 Y N N -66.703 21.302 -10.719 -0.750 -0.418 0.002 N08 JLG 9 JLG C09 C6 C 0 1 Y N N -65.230 22.072 -12.447 1.653 0.125 -0.001 C09 JLG 10 JLG C11 C7 C 0 1 Y N N -65.658 23.166 -14.447 3.923 0.481 -0.007 C11 JLG 11 JLG C12 C8 C 0 1 Y N N -64.318 23.000 -14.615 3.963 -0.856 -0.005 C12 JLG 12 JLG S13 S2 S 0 1 Y N N -63.652 22.233 -13.274 2.326 -1.500 0.008 S13 JLG 13 JLG H101 H1 H 0 0 N N N -67.187 22.715 -12.994 2.484 2.093 -0.011 H101 JLG 14 JLG H1 H2 H 0 1 N N N -69.540 21.223 -7.864 -3.876 -2.618 -0.007 H1 JLG 15 JLG H051 H3 H 0 0 N N N -65.471 20.119 -7.836 -2.952 2.020 0.005 H051 JLG 16 JLG H111 H4 H 0 0 N N N -66.287 23.654 -15.177 4.817 1.087 -0.011 H111 JLG 17 JLG H121 H5 H 0 0 N N N -63.761 23.316 -15.485 4.864 -1.451 -0.006 H121 JLG 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 JLG C12 C11 DOUB Y N 1 JLG C12 S13 SING Y N 2 JLG C11 C10 SING Y N 3 JLG S13 C09 SING Y N 4 JLG C10 C09 DOUB Y N 5 JLG C09 C07 SING N N 6 JLG C07 N08 DOUB Y N 7 JLG C07 S06 SING Y N 8 JLG N08 C04 SING Y N 9 JLG S06 C05 SING Y N 10 JLG C04 C05 DOUB Y N 11 JLG C04 C02 SING N N 12 JLG O01 C02 DOUB N N 13 JLG C02 O03 SING N N 14 JLG C10 H101 SING N N 15 JLG O03 H1 SING N N 16 JLG C05 H051 SING N N 17 JLG C11 H111 SING N N 18 JLG C12 H121 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 JLG SMILES ACDLabs 12.01 "c2c(c1scc(C(=O)O)n1)scc2" JLG InChI InChI 1.03 "InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)" JLG InChIKey InChI 1.03 FGKCNTGJZXHKFJ-UHFFFAOYSA-N JLG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1csc(n1)c2sccc2" JLG SMILES CACTVS 3.385 "OC(=O)c1csc(n1)c2sccc2" JLG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)c2nc(cs2)C(=O)O" JLG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)c2nc(cs2)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 JLG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid" JLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-thiophen-2-yl-1,3-thiazole-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 JLG "Create component" 2018-09-11 RCSB JLG "Initial release" 2018-10-10 RCSB #