data_JBZ # _chem_comp.id JBZ _chem_comp.name "6-methoxy-1,3-benzothiazole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 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 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 209.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JBZ _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 6QOW _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 JBZ C10 C1 C 0 1 Y N N -20.480 -17.859 12.657 -1.995 -0.060 -0.002 C10 JBZ 1 JBZ C01 C2 C 0 1 N N N -25.704 -22.127 10.360 5.089 -0.326 0.002 C01 JBZ 2 JBZ O02 O1 O 0 1 N N N -25.582 -20.905 11.066 4.050 0.655 -0.001 O02 JBZ 3 JBZ C03 C3 C 0 1 Y N N -24.276 -20.510 11.404 2.770 0.198 -0.001 C03 JBZ 4 JBZ C04 C4 C 0 1 Y N N -23.235 -21.433 11.435 2.519 -1.174 0.001 C04 JBZ 5 JBZ C05 C5 C 0 1 Y N N -21.952 -21.019 11.772 1.247 -1.648 0.002 C05 JBZ 6 JBZ C06 C6 C 0 1 Y N N -21.710 -19.666 12.081 0.146 -0.757 -0.001 C06 JBZ 7 JBZ C07 C7 C 0 1 Y N N -22.758 -18.755 12.048 0.406 0.622 -0.003 C07 JBZ 8 JBZ C08 C8 C 0 1 Y N N -24.050 -19.173 11.713 1.718 1.092 -0.003 C08 JBZ 9 JBZ S09 S1 S 0 1 Y N N -22.078 -17.223 12.490 -1.136 1.475 0.001 S09 JBZ 10 JBZ N11 N1 N 0 1 Y N N -20.468 -19.174 12.411 -1.156 -1.040 0.001 N11 JBZ 11 JBZ C12 C9 C 0 1 N N N -19.349 -16.945 13.007 -3.463 -0.205 -0.000 C12 JBZ 12 JBZ O13 O2 O 0 1 N N N -18.148 -17.347 13.069 -4.171 0.782 0.003 O13 JBZ 13 JBZ O14 O3 O 0 1 N N N -19.650 -15.731 13.104 -4.019 -1.433 -0.002 O14 JBZ 14 JBZ H1 H1 H 0 1 N N N -26.766 -22.328 10.154 6.059 0.172 0.002 H1 JBZ 15 JBZ H2 H2 H 0 1 N N N -25.153 -22.058 9.411 5.000 -0.948 0.893 H2 JBZ 16 JBZ H3 H3 H 0 1 N N N -25.288 -22.944 10.967 5.001 -0.951 -0.887 H3 JBZ 17 JBZ H4 H4 H 0 1 N N N -23.424 -22.469 11.198 3.347 -1.867 0.002 H4 JBZ 18 JBZ H5 H5 H 0 1 N N N -21.142 -21.733 11.797 1.073 -2.714 0.003 H5 JBZ 19 JBZ H6 H6 H 0 1 N N N -24.865 -18.464 11.694 1.912 2.154 -0.004 H6 JBZ 20 JBZ H7 H7 H 0 1 N N N -18.860 -15.217 13.223 -4.985 -1.477 -0.001 H7 JBZ 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 JBZ C01 O02 SING N N 1 JBZ O02 C03 SING N N 2 JBZ C03 C04 DOUB Y N 3 JBZ C03 C08 SING Y N 4 JBZ C04 C05 SING Y N 5 JBZ C08 C07 DOUB Y N 6 JBZ C05 C06 DOUB Y N 7 JBZ C07 C06 SING Y N 8 JBZ C07 S09 SING Y N 9 JBZ C06 N11 SING Y N 10 JBZ N11 C10 DOUB Y N 11 JBZ S09 C10 SING Y N 12 JBZ C10 C12 SING N N 13 JBZ C12 O13 DOUB N N 14 JBZ C12 O14 SING N N 15 JBZ C01 H1 SING N N 16 JBZ C01 H2 SING N N 17 JBZ C01 H3 SING N N 18 JBZ C04 H4 SING N N 19 JBZ C05 H5 SING N N 20 JBZ C08 H6 SING N N 21 JBZ O14 H7 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 JBZ InChI InChI 1.03 "InChI=1S/C9H7NO3S/c1-13-5-2-3-6-7(4-5)14-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)" JBZ InChIKey InChI 1.03 JDKMYJZEGZZJOH-UHFFFAOYSA-N JBZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2nc(sc2c1)C(O)=O" JBZ SMILES CACTVS 3.385 "COc1ccc2nc(sc2c1)C(O)=O" JBZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)sc(n2)C(=O)O" JBZ SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)sc(n2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id JBZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-methoxy-1,3-benzothiazole-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 JBZ "Create component" 2019-02-13 RCSB JBZ "Initial release" 2020-02-26 RCSB ##