data_JL4 # _chem_comp.id JL4 _chem_comp.name "5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 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 225.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JL4 _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 5QEQ _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 JL4 C10 C1 C 0 1 Y N N 28.889 -9.207 -27.053 -2.558 -0.272 0.003 C10 JL4 1 JL4 C01 C2 C 0 1 N N N 32.910 -11.665 -31.945 4.733 -1.509 -0.003 C01 JL4 2 JL4 C02 C3 C 0 1 Y N N 32.638 -11.792 -30.556 3.556 -0.569 -0.003 C02 JL4 3 JL4 N03 N1 N 0 1 Y N N 31.767 -11.170 -30.074 2.323 -0.938 -0.001 N03 JL4 4 JL4 C04 C4 C 0 1 Y N N 31.465 -11.368 -28.776 1.404 0.020 -0.000 C04 JL4 5 JL4 C05 C5 C 0 1 Y N N 32.347 -12.240 -28.231 1.916 1.271 -0.002 C05 JL4 6 JL4 S06 S1 S 0 1 Y N N 33.351 -12.789 -29.422 3.673 1.136 0.002 S06 JL4 7 JL4 C07 C6 C 0 1 Y N N 30.543 -10.610 -28.201 -0.046 -0.257 0.002 C07 JL4 8 JL4 C08 C7 C 0 1 Y N N 30.250 -9.537 -28.767 -0.610 -1.501 0.003 C08 JL4 9 JL4 C09 C8 C 0 1 Y N N 29.395 -8.819 -28.156 -1.977 -1.511 0.004 C09 JL4 10 JL4 S11 S2 S 0 1 Y N N 29.591 -10.669 -26.718 -1.310 0.966 0.001 S11 JL4 11 JL4 C12 C9 C 0 1 N N N 27.926 -8.367 -26.351 -3.954 -0.025 -0.001 C12 JL4 12 JL4 O13 O1 O 0 1 N N N 27.889 -7.230 -26.705 -4.737 -0.957 -0.005 O13 JL4 13 JL4 O14 O2 O 0 1 N N N 27.208 -8.828 -25.498 -4.415 1.243 -0.002 O14 JL4 14 JL4 H013 H2 H 0 0 N N N 32.208 -10.946 -32.393 5.016 -1.737 -1.031 H013 JL4 15 JL4 H011 H3 H 0 0 N N N 33.940 -11.306 -32.085 5.573 -1.040 0.509 H011 JL4 16 JL4 H012 H4 H 0 0 N N N 32.793 -12.644 -32.432 4.462 -2.431 0.512 H012 JL4 17 JL4 H051 H6 H 0 0 N N N 32.387 -12.528 -27.191 1.349 2.190 -0.002 H051 JL4 18 JL4 H081 H7 H 0 0 N N N 30.690 -9.239 -29.707 -0.021 -2.407 0.004 H081 JL4 19 JL4 H091 H8 H 0 0 N N N 29.095 -7.871 -28.577 -2.552 -2.425 0.006 H091 JL4 20 JL4 H3 H9 H 0 1 N N N 26.629 -8.150 -25.170 -5.379 1.312 -0.005 H3 JL4 21 # 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 JL4 C10 C09 DOUB Y N 1 JL4 C10 S11 SING Y N 2 JL4 C10 C12 SING N N 3 JL4 C01 C02 SING N N 4 JL4 C02 N03 DOUB Y N 5 JL4 C02 S06 SING Y N 6 JL4 N03 C04 SING Y N 7 JL4 C04 C05 DOUB Y N 8 JL4 C04 C07 SING N N 9 JL4 C05 S06 SING Y N 10 JL4 C07 C08 DOUB Y N 11 JL4 C07 S11 SING Y N 12 JL4 C08 C09 SING Y N 13 JL4 C12 O13 DOUB N N 14 JL4 C12 O14 SING N N 15 JL4 C01 H013 SING N N 16 JL4 C01 H011 SING N N 17 JL4 C01 H012 SING N N 18 JL4 C05 H051 SING N N 19 JL4 C08 H081 SING N N 20 JL4 C09 H091 SING N N 21 JL4 O14 H3 SING N N 22 # 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 JL4 SMILES ACDLabs 12.01 "c2(ccc(c1nc(C)sc1)s2)C(=O)O" JL4 InChI InChI 1.03 "InChI=1S/C9H7NO2S2/c1-5-10-6(4-13-5)7-2-3-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)" JL4 InChIKey InChI 1.03 AEDWMWQOFJYAGN-UHFFFAOYSA-N JL4 SMILES_CANONICAL CACTVS 3.385 "Cc1scc(n1)c2sc(cc2)C(O)=O" JL4 SMILES CACTVS 3.385 "Cc1scc(n1)c2sc(cc2)C(O)=O" JL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)c2ccc(s2)C(=O)O" JL4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)c2ccc(s2)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 JL4 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid" JL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-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 JL4 "Create component" 2018-09-11 RCSB JL4 "Initial release" 2018-10-10 RCSB #